%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "0.38", %%% date = "08 November 2023", %%% time = "10:45:37 MST", %%% filename = "ijqc.bib", %%% address = "University of Utah %%% Department of Mathematics, 110 LCB %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 581 4148", %%% URL = "https://www.math.utah.edu/~beebe", %%% checksum = "05471 59281 217005 2278251", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "bibliography, BibTeX, International Journal %%% of Quantum Chemistry, IJQC", %%% license = "public domain", %%% supported = "no", %%% docstring = "This is a VERY PRELIMINARY bibliography of %%% publications in the International Journal of %%% Quantum Chemistry (CODEN IJQCB2, ISSN %%% 0020-7608 (print), 1097-461X (electronic)), %%% published by John Wiley and Sons, Inc., for %%% the years 1967--1999. A companion %%% bibliography, ijqc2000.bib covers later %%% years. %%% %%% The publisher maintains a World-Wide Web site %%% for the journal at %%% %%% http://www.interscience.wiley.com/jpages/0020-7608/ %%% %%% but to follow the pointer to the %%% tables-of-contents requires an account with %%% the publisher. %%% %%% ############################################# %%% # This bibliography is dedicated to the # %%% # memory of Per-Olov Lowdin, 28 October # %%% # 1916 -- 6 October 2000. # %%% # # %%% # Per-Olov was an outstanding teacher and # %%% # researcher, founder of the Uppsala Summer # %%% # School and Florida Winter School in # %%% # Quantum Chemistry (attended by thousands # %%% # of scientists from scores of countries), # %%% # founder of the Sanibel Conferences in # %%% # Quantum Chemistry and Quantum Biology (he # %%% # attended the 40th in March 2000), founder # %%% # and Editor-in-Chief of the International # %%% # Journal of Quantum Chemistry, and founder # %%% # and Editor-in-Chief of the Academic Press # %%% # book series, Advances in Quantum # %%% # Chemistry, fondly known to many of us as # %%% # Adventures in .... :^) # %%% # # %%% # Per-Olov was an inspiring role model to a # %%% # great many people, and was also my thesis # %%% # co-advisor. We miss him, and we thank # %%% # him. # %%% ############################################# %%% %%% At version 0.38, the year coverage looked %%% like this: %%% %%% 1967 ( 10) 1979 ( 6) 1991 ( 82) %%% 1968 ( 9) 1980 ( 1) 1992 ( 162) %%% 1969 ( 7) 1981 ( 1) 1993 ( 262) %%% 1970 ( 9) 1982 ( 0) 1994 ( 321) %%% 1971 ( 14) 1983 ( 0) 1995 ( 321) %%% 1972 ( 6) 1984 ( 0) 1996 ( 571) %%% 1973 ( 3) 1985 ( 0) 1997 ( 475) %%% 1974 ( 4) 1986 ( 0) 1998 ( 324) %%% 1975 ( 5) 1987 ( 0) 1999 ( 351) %%% 1976 ( 3) 1988 ( 0) 2000 ( 0) %%% 1977 ( 3) 1989 ( 0) 2001 ( 0) %%% 1978 ( 1) 1990 ( 102) 2002 ( 1) %%% %%% Article: 3054 %%% %%% Total entries: 3054 %%% %%% Entries are mostly from 1990--date, thanks to %%% the addition of a heavily-edited and %%% corrected conversion of the results of a %%% search in the OCLC Contents1st database. %%% Regrettably, this database does not record %%% final page numbers of journal articles, so %%% there are many page ranges of the form %%% 123--?? in this bibliography. Additional %%% entries have been provided from searches in the %%% Compendex database, and from the journal Web %%% site. %%% %%% Certainly many errors remain yet in the %%% transcription of chemical formulae. In %%% particular, the library markup includes many %%% characters in the range 128..255, with %%% uncertain meaning; they have been preserved %%% as octal escape sequences of the form ?xyz, %%% so that perhaps a future edit can provide %%% suitable TeX substitutions. %%% %%% In this bibliography, entries are sorted %%% first by ascending year, and within each %%% year, alphabetically by author or editor, %%% and then, if necessary, by the 3-letter %%% abbreviation at the end of the BibTeX %%% citation tag, using the bibsort -byyear %%% utility. Year order has been chosen to make %%% it easier to identify the most recent work. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ====================================================================

@Preamble{"\input ijqc.sty"}

%%% ==================================================================== %%% Acknowledgement abbreviations:

@String{ack-nhfb= "Nelson H. F. Beebe, University of Utah, Department of Mathematics, 110 LCB, 155 S 1400 E RM 233, Salt Lake City, UT 84112-0090, USA, Tel: +1 801 581 5254, FAX: +1 801 581 4148, e-mail: \path|beebe@math.utah.edu|, \path|beebe@acm.org|, \path|beebe@computer.org| (Internet), URL: \path|https://www.math.utah.edu/~beebe/|"}

%%% ==================================================================== %%% Journal abbreviations:

@String{j-IJQC= "International Journal of Quantum Chemistry"} @String{j-IJQC-BIO-SYMP= "International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology."} @String{j-IJQC-QC-SYMP= "International Journal of Quantum Chemistry. Quantum Chemistry Symposium"} @String{j-IJQC-SYMP= "International Journal of Quantum Chemistry. Symposium"}

%%% ==================================================================== %%% Bibliography entries:

@Article{Lowdin:1967:NQC, author = "P. O. L{\"o}wdin", title = "Nature of Quantum Chemistry", journal = j-IJQC, volume = "1", number = "??", pages = "1--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1967:QPA, author = "J. C. Slater", title = "Quantum Physics in {America} Between the Wars", journal = j-IJQC, volume = "1S", number = "??", pages = "1--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1967:CSS, author = "J. C. Slater", title = "The Current State of Solid-State and Molecular Theory", journal = j-IJQC, volume = "1", number = "??", pages = "37--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Johnson:1967:MSG, author = "K. H. Johnson", title = "Multiple Scattering ({Green}'s Function) Model For Polyatomic Molecules {II}. Theory", journal = j-IJQC, volume = "1S", number = "??", pages = "361--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, keywords = "X-Alpha MS-X-alpha", } @Article{Wahl:1967:EMI, author = "A. C. Wahl and R. H. Land", title = "The Evaluation of Multicenter Integrals by Polished Brute Force Techniques. {I}. Analysis, Numerical Methods, and Computational Design of the Potential-Charge Distribution Scheme", journal = j-IJQC, volume = "1S", number = "??", pages = "375--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lefebvre:1967:EHF, author = "R. Lefebvre and Y. G. Smeyers", title = "Extended {Hartree--Fock} Calculations For the Helium Ground State", journal = j-IJQC, volume = "1", number = "??", pages = "403--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wilson:1967:LBE, author = "T. M. Wilson", title = "Lower Bounds to Eigenvalues of the {Schr{\"o}dinger} Equation by the Partitioning Technique", journal = j-IJQC, volume = "1S", number = "??", pages = "511--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:32 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Janoschek:1967:WAM, author = "R. Janoschek and H. Preuss and G. Diercksen", title = "{Wellenmechanische Absolutrechnungen an Molekulen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode XI. Das Hydroxylanion (OH)$^-$}", journal = j-IJQC, volume = "1", number = "??", pages = "649--652", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, keywords = "Diatomic", } @Article{Lowdin:1967:EPL, author = "P. O. L{\"o}wdin", title = "Eigenvalue Problem in {A} Linearly Dependent Basis and the Super Secular Equation", journal = j-IJQC, volume = "1S", number = "??", pages = "811--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lindner:1967:CSF, author = "P. Lindner and S. Lunell", title = "On the Choice of Spin Functions in the {AMO} Method", journal = j-IJQC, volume = "1", number = "??", pages = "841--??", month = "??", year = "1967", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Michels:1968:VCI, author = "H. H. Michels and F. E. Harris", title = "Valence Configuration Interaction Calculations For Atomic Scattering", journal = j-IJQC, volume = "2", number = "??", pages = "21--27", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1968:SAC, author = "Erkki J. Br{\"a}ndas", title = "Scaled {AMO} Calculations on the Hydrogen Molecule. {II}. the $1s {\Sigma} 2p {\Sigma} {}^1{\Sigma}_u^+$ State", journal = j-IJQC, volume = "2", number = "??", pages = "37--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:06:21 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1968:SCT, author = "P. O. L{\"o}wdin", title = "Some Comments on the Treatment of Symmetry Properties in Perturbation Theory", journal = j-IJQC, volume = "2S", number = "??", pages = "137--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lindner:1968:ULB, author = "P. Lindner and P. O. L{\"o}wdin", title = "Upper and Lower Bounds in Second-Order Perturbation Theory and The {Uns{\"o}ld} Approximation", journal = j-IJQC, volume = "2S", number = "??", pages = "161--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Marron:1968:VPE, author = "M. T. Marron and J. H. Weare", title = "A Variation Principle For Energy Differences Between States of Two Different {Hamiltonians}", journal = j-IJQC, volume = "2", number = "??", pages = "729--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pipano:1968:CSC, author = "A. Pipano and I. Shavitt", title = "Convergence Studies in Configuration Interaction Calculations", journal = j-IJQC, volume = "2", number = "??", pages = "741--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, keywords = "CI", } @Article{Gershgorn:1968:APT, author = "Z. Gershgorn and I. Shavitt", title = "An Application of Perturbation Theory Ideas in Configuration Interaction Calculations", journal = j-IJQC, volume = "2", number = "??", pages = "751--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, keywords = "CI", } @Article{Goscinski:1968:CEP, author = "O. Goscinski and Y. {\"O}hrn", title = "Coupling of Equivalent Particles in {A} Field of Given Symmetry", journal = j-IJQC, volume = "2", number = "??", pages = "845--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1968:SPT, author = "P. O. L{\"o}wdin", title = "Studies in Perturbation Theory. {XIII}. Treatment of Constants of Motion in Resolvent Method, Partitioning Technique, and Perturbation Theory", journal = j-IJQC, volume = "2", number = "??", pages = "867--??", month = "??", year = "1968", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hirschfelder:1969:CWD, author = "J. O. Hirschfelder", title = "Coordinates Which Diagonalize the Kinetic Energy of Relative Motion", journal = j-IJQC, volume = "3S", number = "??", pages = "17--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kouba:1969:PME, author = "J. Kouba and Y. {\"O}hrn", title = "On the Projection of Many-Electron Spin Eigenstates", journal = j-IJQC, volume = "3", number = "??", pages = "513--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1969:EPS, author = "P. O. L{\"o}wdin and O. Goscinski", title = "The Exchange Phenomenon, the Symmetric Group, and the Spin Degeneracy Problem", journal = j-IJQC, volume = "3S", number = "??", pages = "533--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thulstrup:1969:ALE, author = "E. W. Thulstrup", title = "Assignment of the Lowest Electronic Transitions in Benzene, {C$_6$H$_6$}", journal = j-IJQC, volume = "3S", number = "??", pages = "641--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wallis:1969:VMA, author = "A. Wallis and D. L. S. McElwain and H. O. Pritchard", title = "The Variation Method and the Algebraic Eigenvalue Problem", journal = j-IJQC, volume = "3", number = "??", pages = "711--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:31 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hirschfelder:1969:FRS, author = "J. O. Hirschfelder", title = "Formal {Rayleigh--Schr{\"o}dinger} Perturbation Theory For Both Degenerate and Non-Degenerate Energy States", journal = j-IJQC, volume = "3", number = "??", pages = "731--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wilson:1969:SES, author = "T. M. Wilson", title = "A Study of the Electronic Structure of the First-Row Transition-Metal Compounds", journal = j-IJQC, volume = "3S", number = "??", pages = "757--??", month = "??", year = "1969", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:34 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wahl:1970:BNI, author = "A. C. Wahl and P. Bertoncini and K. Kaiser and R. Land", title = "{BISON}: {A} New Instrument For the Experimentalist", journal = j-IJQC, volume = "3S", number = "??", pages = "499--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thompson:1970:MSS, author = "J. Thompson and M. Povich and B. Musulin", title = "Molecular Screening and Spectroscopic Constants", journal = j-IJQC, volume = "3S", number = "??", pages = "513--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Smith:1970:IAS, author = "D. W. Smith and E. G. Larson and R. C. Morrison", title = "On the Interpretative Aspects of Second-Order Reduced Density Matrices", journal = j-IJQC, volume = "3S", number = "??", pages = "689--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1970:CLB, author = "P. O. L{\"o}wdin and T. K. Lim", title = "Calculation of Lower Bounds to Energy Eigenvalues by Reduced Density Matrices and the Representability Problem", journal = j-IJQC, volume = "3S", number = "??", pages = "697--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1970:SCF, author = "J. C. Slater", title = "The Self-Consistent Field For Crystals", journal = j-IJQC, volume = "3S", number = "??", pages = "727--?? (or 158--??)", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1970:CPS, author = "E. Br{\"a}ndas and O. Goscinski", title = "Critical Point, Singularities, and Extrapolations in the Helium Isoelectronic Sequence", journal = j-IJQC, volume = "4", number = "??", pages = "571--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:08:32 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jain:1970:SSP, author = "D. C. Jain", title = "A Study of Some Potential Energy Functions For Diatomic Molecules", journal = j-IJQC, volume = "4", number = "??", pages = "579--586", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jorgensen:1970:TDH, author = "P. J{\o}rgensen and J. Linderberg", title = "Time-Dependent {Hartree--Fock} Calculations in the {Pariser--Parr--Pople} Model Applications to Aniline, Azulene and Pyridine", journal = j-IJQC, volume = "4", number = "??", pages = "587--602", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1970:NSP, author = "J. C. Slater", title = "Note on the Space Part of Antisymmetric Wavefunctions", journal = j-IJQC, volume = "6", number = "??", pages = "561--??", month = "??", year = "1970", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1971:SET, author = "J. C. Slater and J. H. Wood", title = "Statistical Exchange and the Total Energy of {A} Crystal", journal = j-IJQC, volume = "4", number = "??", pages = "3--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Larson:1971:DMA, author = "E. G. Larson and D. W. Smith", title = "A Density Matrix Analysis of {Slater}'s Hyper-{Hartree--Fock} Method", journal = j-IJQC, volume = "4", number = "??", pages = "87--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nesbet:1971:EPC, author = "R. K. Nesbet", title = "Electronic Pair Correlation in Atoms and Molecules", journal = j-IJQC, volume = "4", number = "??", pages = "117--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1971:SPI, author = "P. O. L{\"o}wdin", title = "Some Properties of Inner Projections", journal = j-IJQC, volume = "4", number = "??", pages = "231--237", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Coleman:1971:RRF, author = "A. J. Coleman", title = "Recent Results on {Fermion} {$N$}-Representability", journal = j-IJQC, volume = "4", number = "??", pages = "355--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:21 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Harriman:1971:DMA, author = "J. E. Harriman", title = "A Density Matrix Approach to Multiconfiguration Calculations", journal = j-IJQC, volume = "4", number = "??", pages = "363--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Liu:1971:ESN, author = "H. P. D. Liu and G. Verhaegen", title = "Electronic States of {NH} and {OH}+", journal = j-IJQC, volume = "5S", number = "??", pages = "103--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, keywords = "Diatomic", } @Article{Goscinski:1971:PAP, author = "O. Goscinski and E. Br{\"a}ndas", title = "{Pad{\'e}} Approximants to Physical Properties Via Inner Projections", journal = j-IJQC, volume = "5", number = "??", pages = "131--156", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bartlett:1971:GSR, author = "R. J. Bartlett and E. J. Br{\"a}ndas", title = "Geometric Sumrule and the Reduced Partitioning Procedure", journal = j-IJQC, volume = "5", number = "??", pages = "151--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:01:43 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sperber:1971:ARDa, author = "G. Sperber", title = "Analysis of Reduced Density Matrices in the Coordinate Representation. {I}. Definitions and Basic Formulas", journal = j-IJQC, volume = "5", number = "??", pages = "177--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sperber:1971:ARDb, author = "G. Sperber", title = "Analysis of Reduced Density Matrices in the Coordinate Representation. {II}. the Structure of Closed-Shell Atoms in the Restricted {Hartree--Fock} Approximation", journal = j-IJQC, volume = "5", number = "??", pages = "189--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Slater:1971:TEA, author = "J. C. Slater", title = "Treatment of Exchange in Atomic, Molecular, and Solid-State Theory", journal = j-IJQC, volume = "5", number = "??", pages = "403--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brailsford:1971:SPO, author = "D. F. Brailsford and G. G. Hall", title = "Symmetry Properties of One- and Two-Electron Molecular Integrals", journal = j-IJQC, volume = "5", number = "??", pages = "657--668", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:11:58 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1971:SPT, author = "P. O. L{\"o}wdin and O. Goscinski", title = "Studies in Perturbation Theory. {XIV}. Treatment of Constants of Motion, Degeneracies and Symmetry Properties by Means of Multidimensional Partitioning", journal = j-IJQC, volume = "5", number = "??", pages = "685--??", month = "??", year = "1971", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beebe:1972:NSS, author = "Nelson H. F. Beebe", title = "A Note on Space Spanning", journal = j-IJQC, volume = "6S", pages = "439--441", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 18:56:12 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gallup:1972:EPM, author = "G. A. Gallup", title = "The {$N$}-Electron Problem and Matrices Representing the Symmetric Groups", journal = j-IJQC, volume = "6", number = "??", pages = "761--778", month = "??", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sperber:1972:CDM, author = "G. R. Sperber", title = "The Computation of Density Matrix Values in Configuration Space", journal = j-IJQC, volume = "6", number = "??", pages = "795--797", month = "??", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sperber:1972:ARD, author = "G. Sperber", title = "Analysis of Reduced Density Matrices in the Coordinate Representation. {III}. Electron Density and Correlation in the Ground States of {H$_2$} and The {H$_6$} Ring System Within Some Approximations of the Simple {LCAO} Type", journal = j-IJQC, volume = "6", number = "??", pages = "881--??", month = "??", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gallup:1972:VBC, author = "G. A. Gallup", title = "Valence-Bond Calculations and Matrix Elements Between Two Tableau Functions of Non-Orthogonal Orbitals", journal = j-IJQC, volume = "6", number = "??", pages = "899--910", month = "??", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beebe:1972:POT, author = "Nelson H. F. Beebe and Sten Lunell", title = "A Projection Operator Technique for Orbital Basis Variation", journal = j-IJQC, volume = "6", pages = "1149--1155", year = "1972", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 18:56:22 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kashiwagi:1973:GLO, author = "H. Kashiwagi and F. Sasaki", title = "A Generalization of the {L{\"o}wdin} Orthogonalization", journal = j-IJQC, volume = "S7", number = "??", pages = "515--520", month = "??", year = "1973", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Elder:1973:UMS, author = "M. Elder", title = "Use of Molecular Symmetry in {SCF} Calculations", journal = j-IJQC, volume = "7", number = "??", pages = "75--85", month = "??", year = "1973", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:23 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Graovac:1973:SOM, author = "A. Graovac and H. J. Monkhorst and T. Zivkovic", title = "{Slater} Orbital Molecular Integrals with Numerical {Fourier} Transform Methods. {I}. (Coplanar) Multicenter Exchange Integrals over 1s Orbitals", journal = j-IJQC, volume = "7", number = "??", pages = "233--251", month = "??", year = "1973", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beck:1974:EEC, author = "D. R. Beck and C. A. Nicolaides", title = "The Effect of Electron Correlation on Atomic Properties", journal = j-IJQC, volume = "S8", number = "??", pages = "17--28", month = "??", year = "1974", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:03:57 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Caballol:1974:GOS, author = "R. Caballol and R. Gallifa and J. M. Carbo Riera and R. ???", title = "Generalized Open Shell {SCF} Theory", journal = j-IJQC, volume = "8", number = "??", pages = "373--394", month = "??", year = "1974", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:13:02 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sasaki:1974:MEC, author = "F. Sasaki", title = "Matrix Elements in Configuration Interaction Calculations", journal = j-IJQC, volume = "8", number = "??", pages = "605--617", month = "??", year = "1974", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Linderberg:1974:DPH, author = "J. Linderberg and D. Prato", title = "Dynamic Polarizability of Helium: {A} Random Phase Approximation Calculation", journal = j-IJQC, volume = "8", number = "??", pages = "901--913", month = "??", year = "1974", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandow:1975:FTE, author = "B. H. Brandow", title = "Formal Theory of Effective $\pi$-Electron {Hamiltonians}", journal = j-IJQC, volume = "??", number = "??", pages = "??--??", month = "??", year = "1975", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:11:08 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bartlett:1975:SAD, author = "R. J. Bartlett and D. M. Silver", title = "Some Aspects of Diagrammatic Perturbation Theory", journal = j-IJQC, volume = "S9", number = "??", pages = "183--198", month = "??", year = "1975", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:03:05 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1975:DRS, author = "E. Br{\"a}ndas and M. Hehenberger and H. V. McIntosh", title = "Dispersion Relations and Spectral Densities", journal = j-IJQC, volume = "9", number = "??", pages = "103--117", month = "??", year = "1975", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 19:09:31 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thulstrup:1975:SIF, author = "P. W. Thulstrup", title = "Smooth Interpolation, {Fourier} Transformation, and Two-Center Overlap Integrals For Numerical Atomic Orbitals", journal = j-IJQC, volume = "9", number = "??", pages = "789--795", month = "??", year = "1975", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Popkie:1976:MCM, author = "H. E. Popkie and J. J. Kaufman", title = "Molecular Calculations with the {MODPOT}, {VRDO}, and {MODPOT\slash VRDO} Procedures {I}. {HF}, {F$_2$}, {HCl}, {Cl$_2$}, Formamide, Pyrrole, Pyridine, and Nitrobenzene", journal = j-IJQC, volume = "S10", number = "??", pages = "47--57", month = "??", year = "1976", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kashiwagi:1976:IAB, author = "H. Kashiwagi", title = "Integral Approximations on the Basis of Semiorthogonalized Orbitals", journal = j-IJQC, volume = "10", number = "??", pages = "135--141", month = "??", year = "1976", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beebe:1976:SFS, author = "Nelson H. F. Beebe", title = "On the Symmetry of Filled Shells", journal = j-IJQC, volume = "10", pages = "1007--1010", year = "1976", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 18:56:37 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Popkie:1977:MCM, author = "H. E. Popkie and J. J. Kaufman", title = "Molecular Calculations with the {MODPOT}, {VRDO} and {MODPOT}/{VRDO} Procedures. {IV}. Boron Hydrides and Carboranes", journal = j-IJQC, volume = "??", number = "??", pages = "??--??", month = "??", year = "1977", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Oddershede:1977:DEE, author = "Jens Oddershede and Poul J{\o{}}rgensen and Nelson H. F. Beebe", title = "Determination of Excitation Energies and Transition Moments in a Second Order Polarization Propagator Approach. Application to the {$Be$} Atom and the {$CH^+$} Molecule", journal = j-IJQC, volume = "12", pages = "655--670", year = "1977", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 18:56:46 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beebe:1977:STE, author = "Nelson H. F. Beebe and Jan Linderberg", title = "Simplifications in the Two-Electron Integral Array in Molecular Calculations", journal = j-IJQC, volume = "12", number = "4", pages = "683--705", month = oct, year = "1977", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.560120408", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 18:56:57 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ohrn:1978:CCG, author = "Y. {\"O}hrn and J. Linderberg", title = "Characteristics of the Consistent Ground State of the Random Phase of Approximation", journal = j-IJQC, volume = "??", number = "??", pages = "1--18", month = "??", year = "1978", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thulstrup:1979:BCI, author = "P. W. Thulstrup and J. Linderberg", title = "Bounds to {Coulomb} Interaction Integrals", journal = j-IJQC, volume = "S13", number = "??", pages = "39--50", month = "??", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:29 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Avery:1979:TIDa, author = "J. Avery", title = "Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. {III}", journal = j-IJQC, volume = "S13", number = "??", pages = "403--412", month = "??", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 18:58:46 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Halkjaer:1979:PCN, author = "O. Halkjaer and J. Linderberg", title = "Potential Curves and Non-Adiabatic Coupling Matrix Elements for the {O}$^+$--{Ne} system", journal = j-IJQC, volume = "S13", number = "??", pages = "475--484", month = "??", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:27 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beebe:1979:MVO, author = "Nelson H. F. Beebe", title = "Modification of Virtual Orbitals", journal = j-IJQC, volume = "15", pages = "589--600", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 18:57:05 1996", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/b/beebe.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Avery:1979:TIDb, author = "J. Avery", title = "Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. {I}", journal = j-IJQC, volume = "16", number = "??", pages = "1265--1277", month = "??", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 18:58:46 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Avery:1979:TIDd, author = "J. Avery", title = "Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. {II}", journal = j-IJQC, volume = "16", number = "??", pages = "1279--1299", month = "??", year = "1979", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 18:58:46 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Avery:1980:TID, author = "J. Avery", title = "Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. {IV}", journal = j-IJQC, volume = "??", number = "??", pages = "??--??", month = "??", year = "1980", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 03 18:58:46 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Linderberg:1981:ARR, author = "J. Linderberg", title = "Algebraic Reduction of the Real Symmetric $4 \times 4$ Secular Problem", journal = j-IJQC, volume = "19", number = "??", pages = "237--249", month = "??", year = "1981", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 19:30:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cizek:1990:EAF, author = "J. Cizek and F. Vinette and J. Paldus", title = "Explicit algebraic form of coupled cluster equations for the {PPP} model of benzene with an approximate inclusion of triexcited clusters", journal = j-IJQC, volume = "38", number = "6", pages = "831--851", month = dec, year = "1990", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Sep 30 05:41:47 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Dept. of Appl. Math., Waterloo Univ., Ont., Canada", classification = "A3120P (Other semi-empirical calculations (Huckel, generalized Huckel, PPP methods, etc.)); A3120T (Electron correlation and CI calculations); A3640 (Atomic and molecular clusters)", keywords = "Benzene; CI description; Coupled cluster approach; Coupled cluster equations; Diagrammatic techniques; Electron correlation; MAPLE; Model Hamiltonians; Molecular electronic structure; Molecular properties; Nonorthogonal versions; Orthogonal versions; PPP model; Quantum mechanical description; Symbolic computation language; Triexcited clusters; TROFF; Typesetting language", thesaurus = "Cluster approximation; Molecular clusters; Molecular electron correlations; Molecular electronic states; Organic compounds; PPP calculations", } @Article{Homeier:1991:IQM, author = "Herbert H. H. Homeier and E. Otto Steinborn", title = "Improved Quadrature Methods for Three-Center Nuclear Attraction Integrals with Exponential-Type Basis Functions", journal = j-IJQC, volume = "39", number = "4", pages = "625--645", month = apr, year = "1991", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Feb 11 07:21:14 1999", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/homeier-herbert-h-h.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", } @Article{Homeier:1992:IQM, author = "Herbert H. H. Homeier and E. Otto Steinborn", title = "Improved Quadrature Methods for the {Fourier} Transform of a Two-Center Product of Exponential-Type Basis Functions", journal = j-IJQC, volume = "41", number = "3", pages = "399--411", day = "5", month = feb, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Feb 11 07:21:14 1999", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/homeier-herbert-h-h.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", } @Article{Jones:1992:LAF, author = "H. W. Jones", title = "{L{\"o}wdin} alpha-function, overlap integral, and computer algebra", journal = j-IJQC, volume = "41", number = "5", pages = "749--754", month = mar, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Sep 30 05:36:13 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Dept. of Phys., Florida A and M Univ., Tallahassee, FL, USA", classification = "A0230 (Function theory, analysis); A3115 (General mathematical and computational developments); A3120 (Specific calculations and results); C7310 (Mathematics); C7320 (Physics and Chemistry)", keywords = "L{\"o}wdin alpha-function; Overlap integral; Computer algebra; Mathematica; C matrix; Slater-type orbitals; Two-center overlap integral; FORTRAN; Multicenter molecular integrals", thesaurus = "Integration; Physics computing; STO calculations; Symbol manipulation", } @Article{Clarkson:1992:LTS, author = "M. E. Clarkson and H. O. Pritchard", title = "A {Laplace} transform solution of {Schr{\"o}dinger}'s equation using symbolic algebra", journal = j-IJQC, volume = "41", number = "6", pages = "829--844", month = mar, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Sep 30 05:36:13 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Centre for Res. in Earth and Space Sci., York Univ., North York, Ont., Canada", classification = "A0210 (Algebra, set theory, and graph theory); A0230 (Function theory, analysis); A0365G (Solutions of wave equations: bound state)", keywords = "Closed-form solution; Eigenvalues; Hill's method; Laplace transform; MACSYMA; Mathieu's equation; One-dimensional time-independent Schr{\"o}dinger equation; Potential function; Symbolic algebra", thesaurus = "Algebra; Laplace transforms; Schr{\"o}dinger equation", } @Article{Homeier:1992:EOI, author = "Herbert H. H. Homeier and E. Otto Steinborn", title = "On the Evaluation of Overlap Integrals with Exponential-type Basis Functions", journal = j-IJQC, volume = "42", number = "4", pages = "761--778", day = "20", month = may, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Feb 11 07:21:14 1999", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/homeier-herbert-h-h.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", } @Article{Vinette:1992:QSD, author = "F. Vinette", title = "Quasispin symmetry for the derivation of coupled cluster equations for the {Hubbard} model of benzene", journal = j-IJQC, volume = "42", number = "6", pages = "1737--1746", month = jun, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Sep 30 05:36:13 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Dept. of Math. and Stat., York Univ., North York, Ont., Canada", classification = "A3120P (Other semi-empirical calculations (Huckel, generalized Huckel, PPP methods, etc.))", keywords = "Benzene; CI matrix; Coupled cluster equations; Explicit algebraic form; Hubbard model; MAPLE; Molecule; Pariser--Parr--Pople model; Quasispin symmetry; Symbolic computation language; Triexcited clusters", thesaurus = "Hubbard model; Organic compounds; PPP calculations", } @Article{Perevozchikov:1992:CTM, author = "V. I. Perevozchikov and I. V. Maslov and A. W. Niukkanen and Herbert H. H. Homeier and E. Otto Steinborn", title = "On the Combination of Two Methods for the Calculation of Multicenter Integrals Using {STO} and {B} Function Basis Sets", journal = j-IJQC, volume = "44", number = "1", pages = "45--57", day = "20", month = aug, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/homeier-herbert-h-h.bib; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", } @Article{Murray:1992:AME, author = "J. S. Murray and J. M. Seminario and M. C. Concha and P. Politzer", title = "An Analysis of Molecular Electrostatic Potentials Obtained by a Local Density Functional Approach", journal = j-IJQC, volume = "44", number = "2", pages = "113--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhan:1992:MOS, author = "C.-G. Zhan", title = "Maximum Overlap Symmetry Molecular Orbital Model", journal = j-IJQC, volume = "44", number = "2", pages = "123--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shelver:1992:MCB, author = "W. L. Shelver and H. Rosenberg and W. H. Shelver", title = "Molecular Conformation of Bilirubin from Semiempirical Molecular Orbital Calculations", journal = j-IJQC, volume = "44", number = "2", pages = "141--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Reggio:1992:SPW, author = "P. H. Reggio", title = "A Search for Properties Which Produce Discrimination Between Cannabinoid Psychoactivity and Analgesic Activity", journal = j-IJQC, volume = "44", number = "2", pages = "165--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hariharan:1992:CSI, author = "S. Hariharan and W. H. Shelver", title = "Conformational Studies of ({S})Idazoxan and ({S})Methoxyidazoxan Using {am7} and {pm3} Semiempirical Molecular Orbital Methods", journal = j-IJQC, volume = "44", number = "2", pages = "181--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Alkorta:1992:QMP, author = "I. Alkorta and H. O. Villar", title = "Quantum Mechanical Parametrization of a Conformationally Dependent Hydrophobic Index", journal = j-IJQC, volume = "44", number = "2", pages = "203--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Richards:1992:EMC, author = "N. G. J. Richards and P. B. Williams and M. S. Tute", title = "Empirical Methods for Computing Molecular Partition Coefficients: {II}. Inclusion of Comformational Flexibility within Fragment-Based Approaches", journal = j-IJQC, volume = "44", number = "2", pages = "219--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cometta-Morini:1992:SER, author = "C. Cometta-Morini and G. H. Loew", title = "Structural and Electronic Requirements for Binding at the Mu-Opioid Receptor", journal = j-IJQC, volume = "44", number = "2", pages = "235--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Du:1992:RAL, author = "P. Du and G. H. Loew", title = "Role of Axial Ligand in the Electronic Structure of Model Compound {I} Complexes", journal = j-IJQC, volume = "44", number = "2", pages = "251--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Perez:1992:CSM, author = "J. J. Perez and G. H. Loew and H. O. Villar", title = "Conformational Study of Met-Enkephalin in Its Zwitterionic Form", journal = j-IJQC, volume = "44", number = "2", pages = "263--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Judson:1992:DIC, author = "R. S. Judson and M. E. Colvin and J. C. Meza and A. Huffer and D. Gutierrez", title = "Do Intelligent Configuration Search Techniques Outperform Random Search for Large Molecules?", journal = j-IJQC, volume = "44", number = "2", pages = "277--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Solmajer:1992:MSE, author = "T. Solmajer and E. L. Mehler", title = "Modeling Solvent Effects in Molecular Dynamics Simulations of Proteins", journal = j-IJQC, volume = "44", number = "2", pages = "291--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Leszczynski:1992:BSA, author = "J. Leszczynski and R. H. Sullivan", title = "Biuret and Its Sulfur Analogs: Structures and Energies", journal = j-IJQC, volume = "44", number = "2", pages = "301--??", day = "5", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:37:19 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yuanqi:1992:IST, author = "Tao Yuanqi and Duan Wengui", title = "An Ab Initio Study of Tautomerism Between Formhydroxamic Acid and Formhydroximic Acid", journal = j-IJQC, volume = "44", number = "3", pages = "319--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jayasuriya:1992:SEP, author = "K. Jayasuriya", title = "Substituents Effects in Phospha Alkynes: {A} Computational Investigation", journal = j-IJQC, volume = "44", number = "3", pages = "327--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Karafiloglou:1992:IPS, author = "P. Karafiloglou and E. Sanchez Marcos", title = "Investigating the Possibility of Simultaneously Finding an Electron-Hole and an Electron-Pair in a Molecule: Delocalization Competition of Ionic vs. Covalent Character, and Related Effects in Push-Pull Ethylenes", journal = j-IJQC, volume = "44", number = "3", pages = "337--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kakkar:1992:TST, author = "R. Kakkar and V. Walia", title = "Theoretical Study of the Thermal Unimolecular Rearrangement of Fluoroethylidenes", journal = j-IJQC, volume = "44", number = "3", pages = "363--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hamed:1992:MOT, author = "M. M. Hamed and R. H. Abu-Eittah and Z. Mobark and M. M. Abdou", title = "A Molecular Orbital Treatment of the Electronic Spectra of Some Tryptamines", journal = j-IJQC, volume = "44", number = "3", pages = "379--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kruglevsky:1992:EHD, author = "V. Kruglevsky", title = "Electronic {Hamiltonian} of Diatomic Molecules in the Basis of Coupled Momenta Eigenfunctions", journal = j-IJQC, volume = "44", number = "3", pages = "393--??", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Homeier:1992:SDO, author = "Herbert H. H. Homeier and E. Joachim Weniger and E. Otto Steinborn", title = "Simplified Derivation of a One-Range Addition Theorem of the {Yukawa} Potential", journal = j-IJQC, volume = "44", number = "3", pages = "405--411", day = "30", month = sep, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Feb 11 07:20:51 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1992:DMJ, author = "Anonymous", title = "{Dewar, Michael J. S.}", journal = j-IJQC, volume = "44", number = "4", pages = "419--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1992:IPS, author = "P. L{\"o}wdin and M. C. Zerner", title = "Introduction to the Paper Symposium on Semiempirical Methods in Quantum Chemistry and Solid-State Theory", journal = j-IJQC, volume = "44", number = "4", pages = "421--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dewar:1992:SAC, author = "M. J. S. Dewar", title = "The Semiempirical Approach to Chemistry", journal = j-IJQC, volume = "44", number = "4", pages = "427--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Havlas:1992:MCV, author = "Z. Havlas and S. Nick and H. Bock", title = "{{\sc MNDO}} Calculations as a Valuable Tool for Structure Evaluation of Contact Ion Pairs", journal = j-IJQC, volume = "44", number = "4", pages = "449--467", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rzepa:1992:TSS, author = "H. S. Rzepa and W. A. Wylie", title = "Transition-State Structures for the Reaction Between Styrene and $t$-Butyl Cyanoketine: Theoretical Evidence for Antarafacial Characteristics in a $\pi^2 + \pi^2$ Thermal Cycloaddition", journal = j-IJQC, volume = "44", number = "4", pages = "469--476", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hagfeldt:1992:SCR, author = "A. Hagfeldt and H. Siegbahn and S.-E. Lindquist and S. Lunell", title = "Semiempirical Calculations of {${\rm TiO}_2$} (Rutile) Clusters", journal = j-IJQC, volume = "44", number = "4", pages = "477--495", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jug:1992:CPS, author = "K. Jug and M. Krack", title = "Consistent Parametrization of Semiempirical {{\sc MO}} Methods", journal = j-IJQC, volume = "44", number = "4", pages = "517--531", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Godin:1992:CMT, author = "T. J. Godin and J. P. LaFemina", title = "Comparison of {{\sc MNDO}} to Tight-Binding, Total Energy Methods for Surface Atomic Structure Determination: Aluminum Phosphide $(110)$", journal = j-IJQC, volume = "44", number = "4", pages = "533--542", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Jan 05 06:17:39 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wall:1992:PCA, author = "C. G. Wall and E. F. Healy and M. A. Fox", title = "Peptide Conformational Analysis Using the {TRIPOS} Force Field", journal = j-IJQC, volume = "44", number = "4", pages = "543--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wu:1992:SSM, author = "C. S. Wu and L. J. Myers and S. D. Worley", title = "A Semiempirical {{\sc SCF MO}} Study of the Interaction of Odorant Molecules with a Biological Substrate", journal = j-IJQC, volume = "44", number = "4", pages = "549--563", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Filatov:1992:NMN, author = "M. J. Filatov and I. L. Zilberberg and G. M. Zhidomirov", title = "{{\sc NDDO\slash MC}}: {A} New Semiempirical {{\sc SCF MO}} Method for Transition Metal Complexes", journal = j-IJQC, volume = "44", number = "4", pages = "565--585", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ford:1992:PCCa, author = "G. P. Ford and B. Wang", title = "Prototropic Changes in Cationic Base-Pair Adducts. {I} Guanine Protonation", journal = j-IJQC, volume = "44", number = "4", pages = "587--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ford:1992:PCCb, author = "G. P. Ford and B. Wang", title = "Prototropic Changes in Cationic {Base-Pair} Adducts. {II}. Guanine Methylation", journal = j-IJQC, volume = "44", number = "4", pages = "605--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bockisch:1992:SAL, author = "F. Bockisch and D. Liotard and J.-C. Rayez and B. Duguay", title = "Simulated Annealing to Locate Various Stationary Points in Semiempirical Methods", journal = j-IJQC, volume = "44", number = "4", pages = "619--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kanzler:1992:SIT, author = "A. W. Kanzler and K. F. Freed and M. G. Sheppard", title = "Spin-Independent Three-Body Effective Valence-Shell Operators: Application to Molecular Oxygen", journal = j-IJQC, volume = "44", number = "4", pages = "643--??", day = "15", month = oct, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shivaglal:1992:EHB, author = "M. C. Shivaglal and S. Singh", title = "Effect of Hydrogen Bonding and Cooperativity on Stretching Force Constants of Formamide", journal = j-IJQC, volume = "44", number = "5", pages = "679--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Davis:1992:NPB, author = "L. P. Davis and L. W. Burggraf and M. S. Gordon", title = "Novel Pentacoordinated Bridged Silicon Anions", journal = j-IJQC, volume = "44", number = "5", pages = "691--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ventura:1992:SSR, author = "O. N. Ventura and M. L. Cubas", title = "A Semiempirical Study of the Reaction of the Hemimercaptal of Methylglyoxal and Glutathione at the Active Center of Glyoxalase {I}", journal = j-IJQC, volume = "44", number = "5", pages = "699--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Liotard:1992:ATS, author = "D. A. Liotard", title = "Algorithmic Tools in the Study of Semiempirical Potential Surfaces", journal = j-IJQC, volume = "44", number = "5", pages = "723--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Neto:1992:ISA, author = "J. D. Da Motta Neto and M. C. Zerner and R. Bicca De Alencastro", title = "On the Implications of the Structure of 3prime-Azido-3prime-deoxythymidine and Related Compounds to Antiviral Activity", journal = j-IJQC, volume = "44", number = "5", pages = "743--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pierini:1992:ASC, author = "A. B. Pierini and G. L. Borosky and M. T. Baumgartner", title = "An {am1} Study of the Coupling Reaction of Radicals with the Acetone Enolate Ion and Some Related Nucleophiles", journal = j-IJQC, volume = "44", number = "5", pages = "759--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lu:1992:SCM, author = "Y.-L. Lu and S.-L. Lee", title = "Semiempirical Calculations of Molecular Polarizabilities and Hyperpolarizabilities of Polycyclic Aromatic Compounds", journal = j-IJQC, volume = "44", number = "5", pages = "773--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lahti:1992:SII, author = "P. M. Lahti", title = "A Semiempirical Investigation of Interelectronic Exchange Coupling in Bisected Poly(1,4-phenylene) Polycation Model Systems", journal = j-IJQC, volume = "44", number = "5", pages = "785--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bodor:1992:IBR, author = "N. Bodor and L. Prokai", title = "Intermediates of the Borane Reduction of Some Imidazolidines: An {am1} Study", journal = j-IJQC, volume = "44", number = "5", pages = "795--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thiel:1992:EMO, author = "W. Thiel and A. A. Voityuk", title = "Extension of {MNDO} to $d$ Orbitals: Parameters and Results for the Halogens", journal = j-IJQC, volume = "44", number = "5", pages = "807--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Roszak:1992:MAV, author = "S. Roszak and J. Lipinski", title = "The Modified All-Valence {INDO} Method with the Inclusion of Spin-Orbit Coupling", journal = j-IJQC, volume = "44", number = "5", pages = "831--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Braga:1992:CLR, author = "M. Braga and S. Larsson", title = "Calculation of the Long-Range Coupling Between Electrons in Lone Pairs and Double Bonds Using Semiempirical and Ab Initio Methods", journal = j-IJQC, volume = "44", number = "5", pages = "839--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jahns:1992:AIL, author = "V. Jahns and S. Kostlmeier and M. Kotzian and N. Rosch and P. L. Watson", title = "On the Agostic Interaction in Lanthanide Phenylene Complexes: An {INDO} Study of {[(Cp$^*$over$_2$M)$_2$C$_6$H$_4$](M = Sc, Lu)} Employing an Energy-Partitioning Analysis", journal = j-IJQC, volume = "44", number = "5", pages = "853--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dannenberg:1992:CEH, author = "J. J. Dannenberg and E. M. Evleth", title = "A Critical Examination of {H}-Bonding Interactions Calculated Using the {am1} Molecular Orbital Method", journal = j-IJQC, volume = "44", number = "5", pages = "869--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sola:1992:VBC, author = "M. Sola and M. Balcells and M. Duran and A. Lledos and J. Bertran", title = "Valence-Bond Calculations on {ZnO} and {HgO} Using Integrals Computed through the Semiempirical {am1} Method", journal = j-IJQC, volume = "44", number = "5", pages = "887--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vasilyev:1992:CQC, author = "V. V. Vasilyev and A. A. Bliznyuk and A. A. Voityuk", title = "A Combined Quantum Chemical\slash Molecular Mechanical Study of Hydrogen-Bonded Systems", journal = j-IJQC, volume = "44", number = "5", pages = "897--??", day = "5", month = nov, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sadykova:1992:MSS, author = "A. Yu. Sadykova and A. S. Saykaeva and A. V. Kostochko and A. N. Glebov and V. G. Moozyukov", title = "Magnetic Susceptibility of Some Derivatives of Cellulose and Their Mixtures: Theory and Experiment", journal = j-IJQC, volume = "44", number = "6", pages = "935--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yamamoto:1992:BSS, author = "S. Yamamoto and M.-A. Ozaki", title = "Broken Symmetry Solutions of the Two-Dimensional Extended {Hubbard} Model and Their Instability Conditions", journal = j-IJQC, volume = "44", number = "6", pages = "949--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Thakkar:1992:CSC, author = "A. J. Thakkar and T. Koga and H. Matsuyama and E. F. Archibong", title = "Constrained Self-Consistent-Field Wave Functions with Improved Long-Range Behavior", journal = j-IJQC, volume = "44", number = "6", pages = "985--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zou:1992:REM, author = "P. F. Zou", title = "A Regional Embedding Method", journal = j-IJQC, volume = "44", number = "6", pages = "997--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chen:1992:ESK, author = "T. L. Chen and J. Ji and S. X. Xiao and T. X. Cai and G. S. Yan", title = "The Electronic Structure of {Keggin} Anion {$({\rm PW}_{12}{\rm O}_{40})^{3-}$} and Catalytic Properties", journal = j-IJQC, volume = "44", number = "6", pages = "1015--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Korchowiec:1992:GEF, author = "J. Korchowiec and R. F. Nalewajski", title = "Group Electronegativity and {Fukui} Function Studies of the Substituent Effects in Aromatic and Inorganic Systems", journal = j-IJQC, volume = "44", number = "6", pages = "1027--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat May 17 18:01:06 1997", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Samuel:1992:SPI, author = "J. Samuel and K. D. Sen", title = "Static Polarizabilities for the {Ne-Isoelectronic} Series Using {Harbola--Sahni} Potential", journal = j-IJQC, volume = "44", number = "6", pages = "1041--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mogensen:1992:AVO, author = "B. J. Mogensen and S. Rettrup", title = "Average Virtual Orbitals in Configuration Interaction Studies with Application to the Low-Lying Singlet States of the Carbon Monoxide and Acetone Molecules", journal = j-IJQC, volume = "44", number = "6", pages = "1045--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hargittai:1992:ECB, author = "M. Hargittai and I. Hargittai", title = "Experimental and Computed Bond Lengths: The Importance of Their Differences", journal = j-IJQC, volume = "44", number = "6", pages = "1057--??", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jorgensen:1992:BRB, author = "Poul J{\o}rgensen", title = "Book Review: {{\booktitle{Review of algebraic and diagrammatic methods in many-fermion theory}}. By Frank E. Harris, Hendrik J. Monkhorst, and David L. Freeman, Oxford University Press, Inc., New York, 1992}", journal = j-IJQC, volume = "44", number = "6", pages = "1069--1069", day = "5", month = dec, year = "1992", CODEN = "IJQCB2", DOI = "https://doi.org/10.1002/qua.560440611", ISSN = "0020-7608 (print), 1097-461X (electronic)", ISSN-L = "0020-7608", bibdate = "Tue Oct 4 06:58:40 MDT 2011", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib", note = "See \cite{}.", acknowledgement = ack-nhfb, ajournal = "Int. J. Quantum Chem.", fjournal = "International Journal of Quantum Chemistry", onlinedate = "19 Oct 2004", } @Article{Lowdin:1993:Ea, author = "P.-O. L{\"o}wdin", title = "Editorial", journal = j-IJQC, volume = "45", number = "1", pages = "1--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1993:CAF, author = "Y. Li and X. Dong and S. Pan", title = "Computation of Auxiliary Functions in {STO} Molecular Integrals up to Arbitrary Accuracy. {I}. Evaluation of Incomplete Gamma Function {E}$_n$({X}) by Forward Recursion", journal = j-IJQC, volume = "45", number = "1", pages = "3--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Habibollahzadeh:1993:XNR, author = "D. Habibollahzadeh and J. S. Murray and M. E. Grice and P. Politzer", title = "{X-NO$_2$} Rotational Energy Barriers: Local Density Functional Calculations", journal = j-IJQC, volume = "45", number = "1", pages = "15--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jones:1993:BVT, author = "H. W. Jones", title = "Benchmark values for two-center {Coulomb} integrals over {Slater-type} orbitals", journal = j-IJQC, volume = "45", number = "1", pages = "21--30", month = "", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Sep 30 05:31:18 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Dept. of Phys., Florida A and M Univ., Tallahassee, FL, USA", classification = "A3115 (General mathematical and computational developments); A3120 (Specific calculations and results)", keywords = "Two-center Coulomb integrals; Slater-type orbitals; L{\"o}wdin alpha-function method; Displaced orbitals; Infinite series; Spherical harmonics; Computer algebra program; Mathematica; C matrix; Integer elements; Multicenter molecular integrals; Two-electron Coulomb repulsion integral; Precision; Cancellation errors", thesaurus = "STO calculations", } @Article{Sellers:1993:CDC, author = "H. Sellers", title = "The {C$^2$-DIIS} Convergence Acceleration Algorithm", journal = j-IJQC, volume = "45", number = "1", pages = "31--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lino:1993:PGU, author = "A. T. Lino and N. Meskini and H. W. L. Alves and K. Kunc", title = "{TO$(\Gamma)$} Phonons in {GaAs} Under Uniaxial Strain", journal = j-IJQC, volume = "45", number = "1", pages = "43--49", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cai:1993:ISL, author = "Z.-L. Cai and Y.-F. Wang and H.-M. Xiao", title = "An Initio Study of Low-Lying Electronic States of the {FNO$_2$} Molecule", journal = j-IJQC, volume = "45", number = "1", pages = "51--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hartke:1993:MTS, author = "B. Hartke and D. A. Gibson and E. A. Carter", title = "Multiple Time Scale {Hartree--Fock} Molecular Dynamics", journal = j-IJQC, volume = "45", number = "1", pages = "59--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Titov:1993:VPT, author = "A. V. Titov", title = "Variational Principle for Transition Matrix", journal = j-IJQC, volume = "45", number = "1", pages = "71--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{H:1993:HCL, author = "{Kleindienst, H. } and A. Luchow", title = "{Hylleraas-CI} with Linked Correlation Terms", journal = j-IJQC, volume = "45", number = "1", pages = "87--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shinoda:1993:ACH, author = "H. Shinoda and M. Sayama and M. A. Mori and H. Kozuka", title = "{AM1} Calculation of Hydration to Aldehyde Group in Nitro-Substituted Benzaldehydes", journal = j-IJQC, volume = "45", number = "1", pages = "97--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brzeska:1993:CPF, author = "D. Brzeska and S. Olszewski", title = "Closure Property for Free Electrons", journal = j-IJQC, volume = "45", number = "1", pages = "105--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Schuch:1993:ANS, author = "D. Schuch", title = "On the Applicability of a Nonlinear {Schr{\"o}dinger} Equation to the Determination of Rate Constants in {Kramers}' Theory of Chemical Reactions", journal = j-IJQC, volume = "45", number = "3", pages = "235--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chandra:1993:PES, author = "A. K. Chandra and K. Bhattacharyya", title = "Perturbation Expansions, {Symanzik} Scaling, and {Pad{\'e}-Type} Approximants: The Anharmonic Oscillator Problem", journal = j-IJQC, volume = "45", number = "3", pages = "251--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Harriman:1993:HRS, author = "J. E. Harriman and M. E. Casida", title = "Husimi Representation for Stationary States", journal = j-IJQC, volume = "45", number = "3", pages = "263--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cai:1993:MSF, author = "Z.-L. Cai", title = "The {MRSDCI} Studies of Four Low-Lying Electronic States of the {BF$_2$} Radical", journal = j-IJQC, volume = "45", number = "3", pages = "295--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hall:1993:EDA, author = "G. G. Hall and S. Arimoto", title = "Eigenvalue Distributions and Asymptotic Lines of the Energy in Alternant Hydrocarbons", journal = j-IJQC, volume = "45", number = "3", pages = "303--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1993:GPEa, author = "Anonymous", title = "Guidelines for Preparing an Electronic Manuscript", journal = j-IJQC, volume = "45", number = "3", pages = "329--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Glossman:1993:NAE, author = "M. D. Glossman and A. Rubio and L. C. Balbas and J. A. Alonso and Ll Serra", title = "Nonclonal Approximation to the Exchange and Kinetic Energy Functionals: Application to Metallic Clusters", journal = j-IJQC, volume = "45", number = "4", pages = "333--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bishop:1993:DQOa, author = "D. M. Bishop and J. Pipin", title = "Dipole, Quadrupole, Octupole, and Dipole-Octupole Polarizabilities at Real and Imaginary Frequencies for {H}, He, and {H}$_2$ and the Dispersion-Energy Coefficients for Interactions Between Them", journal = j-IJQC, volume = "45", number = "4", pages = "349--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Plakhutin:1993:CCS, author = "B. N. Plakhutin and A. V. Arbuznikov and A. B. Trofimov", title = "Coupling Coefficients for Systems with Two Open Electronic Shells: Transition Metal Ions with {p$^M$d$^N$} Configuration", journal = j-IJQC, volume = "45", number = "4", pages = "363--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Deng:1993:SAM, author = "C. Deng and R. Zhang and D. Feng", title = "Solution of Atomic and Molecular {Schr{\"o}dinger} Equation Described by Hyperspherical Coordinates", journal = j-IJQC, volume = "45", number = "4", pages = "385--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yoshizawa:1993:UHF, author = "K. Yoshizawa and A. Ito and K. Tanaka and T. Yamabe", title = "Unrestricted {Hartee--Fock} Method for Infinite Systems with Antiferromagnetic Array: Analysis of Antiferromagnetic State of trans-Polyacetylene", journal = j-IJQC, volume = "45", number = "4", pages = "391--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Stanton:1993:AMB, author = "J. F. Stanton", title = "Applied Many-Body Methods in Spectroscopy and Electronic Structure. Edited by {D. Mukherjee}", journal = j-IJQC, volume = "45", number = "4", pages = "401--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Eriksson:1993:TCM, author = "L. Eriksson", title = "Theoretical and Computational Models for Organic Chemistry Edited by {S. J. Formosinho}, {I. G. Csizmadia}, and {L. G. Arnaut}", journal = j-IJQC, volume = "45", number = "4", pages = "403--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1993:GPEb, author = "Anonymous", title = "Guidelines for Preparing an Electronic Manuscript", journal = j-IJQC, volume = "45", number = "4", pages = "405--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Moszynski:1993:MPE, author = "R. Moszynski and B. Jeziorski and K. Szalewicz", title = "{M{\o}ller--Plesset} Expansion of the Dispersion Energy in the Ring Approximation", journal = j-IJQC, volume = "45", number = "5", pages = "409--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Andres:1993:TSE, author = "J. Andr{\'e}s and V. Moliner and J. Krechl and E. Silla", title = "A Theoretical Study of the Effect of Basis Sets on Stationary Structures for the Addition of Carbon Dioxide to Methylamine: {A} Relation Among Geometries, Energy Status, and Electronic Structures", journal = j-IJQC, volume = "45", number = "5", pages = "433--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Luchow:1993:AIC, author = "A. Luchow and H. Kleindienst", title = "Atomic Integrals Containing $r^\lambda_23r^\mu_13r^\nu_12$ with $\lambda, \mu, \nu > -2$", journal = j-IJQC, volume = "45", number = "5", pages = "445--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ischtwan:1993:GAE, author = "J. Ischtwan and S. D. Peyerimhoff", title = "General Algebraic Expressions of Totally Symmetric Potential Functions for {AX$_n$} (n = 3,4) Molecules", journal = j-IJQC, volume = "45", number = "5", pages = "471--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Andre:1993:ECG, author = "J. Andr{\'e}", title = "Enrico Clementi: Gradus ad Parnassum", journal = j-IJQC, volume = "45", number = "6", pages = "507--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Clementi:1993:TSO, author = "E. Clementi and G. Corongiu and D. Estrin and E. Hollauer and O. G. Stradella", title = "Time Scales and Other Problems in Linking Simulations of Simple Chemical Systems to More Complex Ones", journal = j-IJQC, volume = "45", number = "6", pages = "511--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Homeier:1993:SAN, author = "H. H. H. Homeier", title = "Some Applications of Nonlinear Convergence Accelerators", journal = j-IJQC, volume = "45", number = "6", pages = "545--562", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Flores:1993:ASO, author = "J. R. Flores and P. Redondo", title = "Accurate Second-Order Correlation Energies for {Mg} and {Ar}", journal = j-IJQC, volume = "45", number = "6", pages = "563--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Avery:1993:CRQ, author = "J. Avery and F. Antonsen and I. Shim", title = "{4-Currents} in Relativistic Quantum Chemistry", journal = j-IJQC, volume = "45", number = "6", pages = "573--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Broer:1993:UCO, author = "R. Broer", title = "On the Use of Corresponding Orbitals for the Construction of Mutually Orthogonal Orbital Sets", journal = j-IJQC, volume = "45", number = "6", pages = "587--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anderson:1993:MSO, author = "K. Anderson and B. O. Roos", title = "Multiconfigurational Second-Order Perturbation Theory: {A} Test of Geometries and Binding Energies", journal = j-IJQC, volume = "45", number = "6", pages = "591--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Windt:1993:VIM, author = "L. De Windt and M. Defranceschi and J. Delhalle", title = "Variation-Iteration Method in Momentum Space: Determination of {Hartree--Fock} Atomic Orbitals", journal = j-IJQC, volume = "45", number = "6", pages = "609--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fischer:1993:LAO, author = "P. Fischer and M. Defranceschi", title = "Looking at Atomic Orbitals through {Fourier} and Wavelet Transforms", journal = j-IJQC, volume = "45", number = "6", pages = "619--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Laloyaux:1993:RSE, author = "Th. Laloyaux and J.-P. Vigneron and Ph. Lambin and I. Derycke and A. A. Lucas", title = "Resolution of {Schr{\"o}dinger}'s Equation for a Scattering Problem by a Finite-Element Method", journal = j-IJQC, volume = "45", number = "6", pages = "637--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fluekiger:1993:CSD, author = "P. Fluekiger and J. Weber and R. Chiarelli and A. Rassat and Y. Ellinger", title = "Chirality and Spin Density: Ab Initio and Density Functional Approaches", journal = j-IJQC, volume = "45", number = "6", pages = "649--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vogel:1993:DSS, author = "S. Vogel and J. Hutter and T. H. Fischer and H. P. Luthi", title = "Direct {SCF} Structure Optimization of Large Molecules on Networks of Workstations", journal = j-IJQC, volume = "45", number = "6", pages = "665--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vogel:1993:TOM, author = "S. Vogel and T. H. Fischer and J. Hutter and H. P. Luthi", title = "Third-Order Methods for Molecular Geometry Optimizations", journal = j-IJQC, volume = "45", number = "6", pages = "679--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kasha:1993:CCQ, author = "M. Kasha and D. Parthenopoulos and B. Dellinger", title = "Challenges to Computational Quantum Chemistry from Contemporary Advances in Polyatomic Molecular Electronic Spectroscopy", journal = j-IJQC, volume = "45", number = "6", pages = "689--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bacchus-Montabonel:1993:TTE, author = "M. C. Bacchus-Montabonel and K. Amezian", title = "Theoretical Treatment of Electron Capture Processes for Closed- and Open-Shell Systems", journal = j-IJQC, volume = "45", number = "6", pages = "709--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mosley:1993:EAH, author = "D. H. Mosley and B. T. Pickup", title = "Electron Attachment to Homonuclear Diatomic Molecules", journal = j-IJQC, volume = "45", number = "6", pages = "719--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:34:28 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mathieu:1993:ISI, author = "D. Mathieu and M. Defranceschi and J. Delhalle", title = "Ab Initio Study of the Influence of Aggregation on the Infrared Spectrum of Acetonitrile", journal = j-IJQC, volume = "45", number = "6", pages = "735--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hermansson:1993:RBO, author = "K. Hermansson", title = "Redshifts and Blueshifts of {OH} Vibrations", journal = j-IJQC, volume = "45", number = "6", pages = "747--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Champagne:1993:IDP, author = "B. Champagne and D. H. Mosley and J. G. Fripiat and J. M. Andr{\'e}", title = "Ab Initio Determination of Polarizabilities per Subunit in Polymeric Systems Using the Polarization Propagator: Application to Model Hydrogen Chains", journal = j-IJQC, volume = "46", number = "1", pages = "1--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:41:00 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Morley:1993:NOP, author = "J. O. Morley", title = "Nonlinear Optical Properties of Organic Molecules. {XII}. Calculations of the Hyperpolarizabilities of Donor-Acceptor Polyynes", journal = j-IJQC, volume = "46", number = "1", pages = "19--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hedman:1993:DPL, author = "F. Hedman and A. Laaksonen", title = "Data Parallel Large-Scale Molecular Dynamics for Liquids", journal = j-IJQC, volume = "46", number = "1", pages = "27--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mareschal:1993:MSA, author = "M. Mareschal and E. Kestemont and M. M. Mansour", title = "The Molecular Simulation Approach to Complex Hydrodynamics", journal = j-IJQC, volume = "46", number = "1", pages = "39--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Acrivos:1993:SWF, author = "J. V. Acrivos and O. Stradella", title = "{SCF} Wave Functions for {(CuO$_2$)$_n$} Lamella in Crystal Field of {TprimesbondNd$_2$CuO$_4$}", journal = j-IJQC, volume = "46", number = "1", pages = "55--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Peeters:1993:ISC, author = "A. Peeters and C. {Van Alsenoy} and A. T. H. Lenstra and H. J. Geise", title = "Ab Initio Studies of Crystal Field Effects. {VII}. Structure of {2,3-Diketopiperazine} Using a 13-Molecule Cluster, a Calculation Involving 1092 Basis Functions", journal = j-IJQC, volume = "46", number = "1", pages = "73--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hutter:1993:SFN, author = "J. Hutter and H. P. Luthi", title = "The Structure of $n$-Fold Negatively Charged {C}$_{60}$ $(n = 1,2,\ldots{},6)$", journal = j-IJQC, volume = "46", number = "1", pages = "81--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bureau:1993:CSC, author = "C. Bureau and M. Defranceschi and J. Delhalle", title = "Cluster-Size Convergence of Some Physical Parameters of Bare ({Ni}$_n$) and {CH$_3$-Chemisorbed} ({CH$_3$-Ni$_n$}) Nickel (111) Clusters: An Ab Initio Study", journal = j-IJQC, volume = "46", number = "1", pages = "87--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lambin:1993:ESM, author = "Ph. Lambin and P. Senet", title = "{Ewald} Summation of Multipolar Interactions at an Arbitrary Order on a Two-Dimensional Lattice", journal = j-IJQC, volume = "46", number = "1", pages = "101--107", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:32:49 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Panas:1993:SSH, author = "I. Panas", title = "On the Solid State of Hydrogen Fluoride: {A} Self-Consistent Crystal Field Study", journal = j-IJQC, volume = "46", number = "1", pages = "109--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Glukhovtsev:1993:MOC, author = "M. N. Glukhovtsev and P. Von Rague Schleyer", title = "The {N}$_4$ Molecule Has an Open-Chain Triplet {C}$_2$h Structure", journal = j-IJQC, volume = "46", number = "1", pages = "119--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:38:58 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dive:1993:PCE, author = "G. Dive and D. Dehareng", title = "Polarization Correction of the Electrostatic Potential for Aromatic Compounds: Study of the Nucleophilic Attack", journal = j-IJQC, volume = "46", number = "1", pages = "127--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Korkin:1993:PAA, author = "A. Korkin and M. Glukhovtsev and P. Von Rague Schleyer", title = "Polysila Analogs of Aromatic Hydrocarbon Ions: Structures and Energies of {Si$_3$H$_3$}$^+$, {Si$_4$H$_4$}$^{2+}$, and {Si$_5$H$_5$}$^-$", journal = j-IJQC, volume = "46", number = "1", pages = "137--144", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shim:1993:ESN, author = "I. Shim and K. A. Gingerich", title = "Electronic States and Nature of Bonding in the Molecule {YN} by All-Electron Ab Initio {CASSCF} Calculations", journal = j-IJQC, volume = "46", number = "1", pages = "145--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mandix:1993:IIP, author = "K. Mandix and A. Colding and K. Elming and L. Sunesen and L. Shim", title = "Ab Initio Investigation of Phloroglucinol", journal = j-IJQC, volume = "46", number = "1", pages = "159--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fontaine:1993:PTS, author = "M. Fontaine and J. Delhalle and M. Defranceschi and G. Lecayon and J. Boissel", title = "Preliminary Theoretical Study of Perfluorodimethyl Ether and Its Protonated Form", journal = j-IJQC, volume = "46", number = "1", pages = "171--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Michel:1993:ISE, author = "A. G. Michel and Y. Trudel and C. Dion", title = "Ab Initio Study of the Electronic Properties of Potential Antagonists of the Glycine Receptor: 1. Transition State of the {2-Pyridone} {H$_2$O\slash} {2-Hydroxypyridine} . {H$_2$O} Tautomeric Equilibrium", journal = j-IJQC, volume = "46", number = "1", pages = "183--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gantchev:1993:SEM, author = "T. G. Gantchev and F. Beaudry and J. E. {Van Lier}g and A. G. Michel", title = "Semi-empirical Molecular Orbital Studies of Porphine and Phthalocyanine Derivatives, to Simulate Their Intermolecular Interactions", journal = j-IJQC, volume = "46", number = "1", pages = "191--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Culot:1993:TEA, author = "C. Culot and M. Dory and F. Durant and D. P. Vercauteren", title = "Theoretical Evaluation of Atomic Charges to be Integrated into Conformational Analyses of Neutral Lipids", journal = j-IJQC, volume = "46", number = "1", pages = "211--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Arnau:1993:IRC, author = "A. Arnau and E. Silla and I. Tunon", title = "Ab Initio Rotational Constants of Interstellar Species: Cyanoacetylene Hydrogenated Derivatives", journal = j-IJQC, volume = "46", number = "2", pages = "231--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kong:1993:EAM, author = "J. Kong and J.-M. Yan", title = "The Effects of Atomic Multipole Moments Obtained by the Potential-Derived Method on Hydrogen Bonding", journal = j-IJQC, volume = "46", number = "2", pages = "239--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Palting:1993:HOT, author = "P. Palting", title = "Harmonic Oscillator Tensors. {II}. Angular Momentum Expressions of Matrix Elements of Vibrational Operators", journal = j-IJQC, volume = "46", number = "2", pages = "257--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lagowski:1993:PMI, author = "J. B. Lagowski and G. J. Vancso", title = "Polystyrene Models. {III}. Modeling Backbone\slash Side-Group Interactions by an Ab Initio Study of 2,4-Diphenylpentane", journal = j-IJQC, volume = "46", number = "2", pages = "271--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Datta:1993:TEE, author = "S. N. Datta and N. V. Prabhu", title = "Transport of Excitation Energy in a Doped Molecular Aggregate {III}. Numerical Investigation of Exciton Hopping with Various Exciton-Depleting Processes", journal = j-IJQC, volume = "46", number = "2", pages = "295--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Taseli:1993:ACE, author = "H. Taseli", title = "Accurate Computation of the Energy Spectrum for Potentials with Multiminima", journal = j-IJQC, volume = "46", number = "2", pages = "319--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1993:RMI, author = "E. J. Br{\"{a}}ndas", title = "Resonances and Microscopic Irreversibility: An Introduction", journal = j-IJQC, volume = "46", number = "3", pages = "339--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Peskin:1993:CCS, author = "U. Peskin and N. Moiseyev", title = "The Complex Coordinate Scattering Theory and Its Application to the Study of the Surface Asymmetry Effect in Helium Diffraction from Copper", journal = j-IJQC, volume = "46", number = "3", pages = "343--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Saenz:1993:CIO, author = "A. Saenz and W. Weyrich and P. Froelich", title = "A Configuration-Interaction-Oriented Implementation of the Complex Coordinate Method", journal = j-IJQC, volume = "46", number = "3", pages = "365--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Andersson:1993:MTP, author = "N. Andersson", title = "A Multiple-Transient-Point {WKB} Investigation of Complex Energy Resonances", journal = j-IJQC, volume = "46", number = "3", pages = "375--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Siedentop:1993:FOC, author = "H. Siedentop", title = "First-Order Corrections to Sums of Zeroth and First Power of Absolute Values of Negative Eigenvalues of {Schr{\"o}dinger} Operators with Potentials with {Coulomb} Singularity in the Semiclassical Limit", journal = j-IJQC, volume = "46", number = "3", pages = "383--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kumicak:1993:CSL, author = "J. Kumicak and E. Br{\"{a}}ndas", title = "Complex Scaling and {Lyapunov} Converters", journal = j-IJQC, volume = "46", number = "3", pages = "391--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kurasov:1993:RIS, author = "P. B. Kurasov and N. Elander and B. Pavlov", title = "Resonances and Irreversibility for {Schr{\"o}dinger} Evolution", journal = j-IJQC, volume = "46", number = "3", pages = "401--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kurasov:1993:CSS, author = "P. B. Kurasov and N. Elander", title = "Complex Scaling and Self-Adjoint Dilations", journal = j-IJQC, volume = "46", number = "3", pages = "415--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1993:PCN, author = "E. J. Br{\"{a}}ndas and I. E. Antoniou", title = "On the Positivity Condition in the Nonunitary Transformation Theory of Irreversibility", journal = j-IJQC, volume = "46", number = "3", pages = "419--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Antoniou:1993:GSD, author = "I. Antoniou and S. Tasaki", title = "Generalized Spectral Decompositions of Mixing Dynamical Systems", journal = j-IJQC, volume = "46", number = "3", pages = "425--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Banacky:1993:DCD, author = "P. Banacky and M. Svrcek", title = "Dissipative and Coherent Dynamics Induced by a Nonadiabatic Electron-Phonon Coupling: Aspects of Superconductivity", journal = j-IJQC, volume = "46", number = "3", pages = "475--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chatzidimitriou-Dreismann:1993:PDQ, author = "C. Chatzidimitriou-Dreismann", title = "Protonic Delocalization and Quantum Correlations in the {H}-Bond Dynamics of {G--C} and $\kappa-\pi$ {DNA} Base Pairs", journal = j-IJQC, volume = "46", number = "3", pages = "483--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brandas:1993:SCH, author = "E. J. Br{\"{a}}ndas", title = "Some Comments on {H-Bond} Dynamics in {DNA} Base Pairs", journal = j-IJQC, volume = "46", number = "3", pages = "499--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1993:SPG, author = "P.-O. L{\"o}wdin", title = "On Some Properties of General Linear Operators", journal = j-IJQC, volume = "46", number = "3", pages = "505--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Martin:1993:ASS, author = "M. Martin and L. Sandoval and J. F. Rivas-Silva and A. Palma", title = "Amplitude Squared Squeezed States in the {Fock--Bargmann} Space", journal = j-IJQC, volume = "46", number = "4", pages = "515--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mukherjee:1993:GFN, author = "A. K. Mukherjee and D. K. Das", title = "Graph Factorization: {A} New Mode of Application of Vertex-Alternation Scheme", journal = j-IJQC, volume = "46", number = "4", pages = "519--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Penotti:1993:OBS, author = "F. E. Penotti", title = "The Optimized-Basis-Set Multiconfiguration Spin-Coupled Method for the Ab Initio Calculation of Atomic and Molecular Electronic Wave Functions", journal = j-IJQC, volume = "46", number = "4", pages = "535--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cheranovskii:1993:ESH, author = "V. O. Cheranovskii", title = "Electron Structure of a High-Spin Hydrocarbon Polyallyl: {Hubbard} Approximation with a Strong Electron Repulsion", journal = j-IJQC, volume = "46", number = "4", pages = "577--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Morrison:1993:NRC, author = "R. C. Morrison", title = "The Non-{$N$}-Representability of the {Colle--Salvetti} Second-Order Reduced Density Matrix", journal = j-IJQC, volume = "46", number = "4", pages = "583--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cassam-Chenai:1993:SUC, author = "P. Cassam-Chenai and G. S. Chandler", title = "Spin-Unrestricted Calculations in Quantum Chemistry", journal = j-IJQC, volume = "46", number = "5", pages = "593--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ley-Koo:1993:HAS, author = "E. Ley-Koo and S. Mateos-Cortes", title = "The Hydrogen Atom in a Semi-Infinite Space Limited by a Hyperboloidal Boundary", journal = j-IJQC, volume = "46", number = "5", pages = "609--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sadlej:1993:SWI, author = "J. Sadlej and W. D. Edwards", title = "A Study of the Weak Interactions in {SCO\slash He} and {SCO\slash N$_2$} Systems", journal = j-IJQC, volume = "46", number = "5", pages = "623--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bonchev:1993:SRW, author = "D. Bonchev and L. B. Kier and O. Mekenyan", title = "Self-Returning Walks and Fractional Electronic Charges of Atoms in Molecules", journal = j-IJQC, volume = "46", number = "5", pages = "635--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Melo:1993:TSI, author = "A. Melo and J. A. N. F. Gomes", title = "Theoretical Study of Ionization Potentials in Monosubstituted Benzenes", journal = j-IJQC, volume = "46", number = "5", pages = "651--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kumar:1993:TCP, author = "P. Kumar", title = "The Theory of Critical Phenomena: An Introduction to the Renormalization Group. by {J. J. Binney}, {N. J. Dowrickm}, {A. J. Fisher}, and {M. E. J. Newman}", journal = j-IJQC, volume = "46", number = "5", pages = "671--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tai:1993:RUL, author = "C. C. Tai and S. R. Vatsya and H. O. Pritchard", title = "Related Upper and Lower Bounds to Atomic Binding Energies", journal = j-IJQC, volume = "46", number = "6", pages = "675--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Koga:1993:AAD, author = "T. Koga and Y. Kasai and A. J. Thakkar", title = "Accurate Algebraic Densities and Intracules for Heliumlike Ions", journal = j-IJQC, volume = "46", number = "6", pages = "689--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Monaco:1993:CSP, author = "R. R. Monaco and M. Zhao", title = "Computational Studies of Peripheral Ring Twisting in Meso-{$N$}-Methyl Pyridyl-Substituted Porphyrins", journal = j-IJQC, volume = "46", number = "6", pages = "701--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:47:30 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dehareng:1993:ACE, author = "D. Dehareng and G. Dive and J. M. Ghuysen", title = "Analytical Calculation of the Electrostatic Interaction Energy within the {CNDO} Framework", journal = j-IJQC, volume = "46", number = "6", pages = "711--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Theophilou:1993:OCD, author = "A. K. Theophilou and N. H. March", title = "Optimally Convergent Determinantal Expansion of Many-Electron Wave Functions", journal = j-IJQC, volume = "46", number = "6", pages = "735--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kumar:1993:QFT, author = "P. Kumar", title = "{{\em Quantum Field Theory and Critical Phenomena}, by J. Zinn-Justin}", journal = j-IJQC, volume = "46", number = "6", pages = "745--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Monkhorst:1993:CGT, author = "H. J. Monkhorst", title = "{{\em Chemical Graph Theory: Reactivity and Kinetics}, Vol. 2, Edited by D. Bonchev and D. H. Rouvray}", journal = j-IJQC, volume = "46", number = "6", pages = "747--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1993:Eb, author = "P.-O. L{\"o}wdin", title = "Editorial", journal = j-IJQC, volume = "47", number = "1", pages = "1--??", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nooijen:1993:DAA, author = "M. Nooijen and J. G. Snijders", title = "Diagrammatic Analysis and Application of the Coupled Cluster Response Approach to Ground-State Expectation Values", journal = j-IJQC, volume = "47", number = "1", pages = "3--??", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Boughton:1993:TUL, author = "J. W. Boughton and P. Pulay", title = "The Tautomers of Uracil: {A} Local Correlation Treatment", journal = j-IJQC, volume = "47", number = "1", pages = "49--??", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shinoda:1993:ESD, author = "T. Shinoda and N. Shima and M. Tsukada", title = "Electronic Structure of {DNA} Dimer-Units, {d(AA) $\cdots$ d(TT)}, {d(TA)$_2$}, {d(AT)$_2$}, in {A} and {B} Conformations by {DV-X$\alpha$} Cluster Calculations", journal = j-IJQC, volume = "47", number = "1", pages = "59--84", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{DeLaVega:1993:GES, author = "J. M. Garcia {De La Vega} and B. Miguel", title = "{Gaussian} Expansions from {STOs} by the Distance Between Subspaces", journal = j-IJQC, volume = "47", number = "1", pages = "85--??", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Calais:1993:DFT, author = "J.-L. Calais", title = "{\em Density-Functional Theory of Atoms and Molecules}, by {R. G. Parr and W. Yang}", journal = j-IJQC, volume = "47", number = "1", pages = "101--??", day = "5", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chacon:1993:PVM, author = "M. R. Chacon and M. C. Zerner", title = "Perturbation-Variational Methods Revisited", journal = j-IJQC, volume = "47", number = "2", pages = "103--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vracko:1993:SES, author = "M. G. Vracko and M. Zaider", title = "A Study of Excited States in trans-Polyacetylene in the {Hartree--Fock}, {Tamm--Dancoff}, and Random-Phase Approximation", journal = j-IJQC, volume = "47", number = "2", pages = "119--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bishop:1993:DQOb, author = "D. M. Bishop and J. Pipin", title = "Dipole, Quadrupole, Octupole, and Dipole-Dipole-Quadrupole Polarizabilities and Second Hyperpolarizabilities at Real and Imaginary Frequencies for Helium in the 2$^3$ State. Dispersion-Energy Coefficients for Interactions Between {He(2$^3$S)} and {H(1$^2$S)}, {He(1$^1$S)}, {He(2$^3$S)}, or {H$_2$(X$^1\Sigma^+_g$)}", journal = j-IJQC, volume = "47", number = "2", pages = "129--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fortunelli:1993:NIS, author = "A. Fortunelli and O. Salvetti", title = "A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals", journal = j-IJQC, volume = "47", number = "2", pages = "135--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pecul:1993:DIS, author = "K. Pecul", title = "Decomposition and Interpretation of the {SCF} Interaction and Deformation Energies by the Modified {Pauli} Blockade Method", journal = j-IJQC, volume = "47", number = "2", pages = "145--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dmitriev:1993:MCP, author = "Y. Yu. Dmitriev and A. O. Mitrushenkov and M. P. Fulscher and B. O. Roos", title = "A Mutually Consistent Procedure for Excitation Energies and Transition Densities Based on the {Extended Brillouin's Theorem}", journal = j-IJQC, volume = "47", number = "2", pages = "155--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hermansson:1993:ERB, author = "K. Hermansson", title = "Erratum: Redshifts and Blueshifts of {OH} Vibrations", journal = j-IJQC, volume = "47", number = "2", pages = "175--??", day = "15", month = jul, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sebasdiyar:1993:EPB, author = "I. Sebasdiyar and K. Iyakutti and M. Mahendran", title = "Effect of Positive Background on the Ground-State Energy of a {Wigner} Lattice", journal = j-IJQC, volume = "47", number = "3", pages = "177--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kadolkar:1993:SRM, author = "C. Kadolkar and C. R. Sarma and D. K. Ghosh", title = "A Scheme for Representation Matrices of a Permutation Group Using Spin-Paired Functions", journal = j-IJQC, volume = "47", number = "3", pages = "185--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Parrondo:1993:EHR, author = "R. Martin Parrondo and P. Karafiloglou and E. Sanchez Marcos", title = "Examination of the {Hund} Rule in Closed-Shell Systems: Investigation of Spin Correlation Effects", journal = j-IJQC, volume = "47", number = "3", pages = "191--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Adhikari:1993:DDM, author = "S. Adhikari and S. P. Bhattacharyya and D. M. Bhattacharyya", title = "Decay Dynamics of a Metastable State in a Time-Varying Electric Field: {A} Three-Level Prototypical System", journal = j-IJQC, volume = "47", number = "3", pages = "213--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Montagnani:1993:CMC, author = "R. Montagnani and O. Salvetti", title = "Computation of Many-Center Exchange Integrals over {Slater} Orbitals up to 4d by Means of Optimized {Gaussian} Expansions", journal = j-IJQC, volume = "47", number = "3", pages = "225--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Aleman:1993:HRP, author = "C. Aleman and J. J. Perez", title = "Helical Region of the Potential Energy Surface of alpha-Aminoisobutyric Acid: {A} Theoretical Study", journal = j-IJQC, volume = "47", number = "3", pages = "231--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Strich:1993:QHC, author = "A. Strich", title = "{\em Quanta: a Handbook of Concepts}, Second Edition, by {P. W. Atkins}", journal = j-IJQC, volume = "47", number = "3", pages = "239--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Katriel:1993:PCS, author = "J. Katriel", title = "Products of Class-Sums of the Symmetric Group: Generalizing the Recurrence Relations", journal = j-IJQC, volume = "47", number = "4", pages = "243--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Piecuch:1993:MSC, author = "P. Piecuch", title = "{MAPLE} Symbolic Computation of the Long-Range Many-Body Intermolecular Potentials: Three-Body Induction Forces Between Two Atoms and a Linear Molecule", journal = j-IJQC, volume = "47", number = "4", pages = "261--305", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, affiliation = "Inst. of Chem., Wroclaw Univ., Poland", chemicalindex = "ArArHCl/ss Ar/ss Cl/ss H/ss", classification = "A3420 (Interatomic and intermolecular potentials and forces); C7320 (Physics and Chemistry)", keywords = "Ar-Ar-HCl; Atoms; High-resolution microwave studies; Irreducible tensor formalism; Isosceles triangular configuration; LATEX; Linear molecule; Long-range many-body intermolecular potentials; MAPLE symbolic computation; Multipole approximation level; Nonadditive induction effects; Rayleigh--Schr{\"o}dinger perturbation theory; Three-body induction forces; Typesetting language; Van der Waals coefficients", thesaurus = "Argon; Hydrogen compounds; Intermolecular mechanics; Physics computing; Potential energy functions", } @Article{Mestres:1993:IRC, author = "J. Mestres and M. Duran", title = "Intrinsic Reaction Coordinate of Perturbed Potential Energy Surfaces: Construction of Perturbed Energy Profiles", journal = j-IJQC, volume = "47", number = "4", pages = "307--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Planelles:1993:SPF, author = "J. Planelles and C. M. Zicovich-Wilson", title = "A Simple Proof for the Formula to Get Symmetrized Powers of Group Representations", journal = j-IJQC, volume = "47", number = "4", pages = "319--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tanaka:1993:EPH, author = "K. Tanaka and A. Takata and M. Okada and T. Yamabe", title = "Electronic-Phase of the {Hartree--Fock} Solution of the Infinite One-Dimensional System: Structural Change in an Arbitrarily Doped Polyacetylene Chain", journal = j-IJQC, volume = "47", number = "5", pages = "325--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Giaturco:1993:IPE, author = "F. A. Giaturco and E. Buonomo and E. Semprini and F. Stefani and A. Palma", title = "Ab Initio Potential Energy Function for the Dynamics of the Fluoronium Ion", journal = j-IJQC, volume = "47", number = "5", pages = "335--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gianturco:1993:SDE, author = "F. A. Gianturco and E. Buonomo and S. Serna", title = "Selective Dynamic Energy Transfers in Proton Collisions with Hydrogen Fluoride", journal = j-IJQC, volume = "47", number = "5", pages = "375--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1993:BRP, author = "X. Wang and Z. Peng", title = "Binding Regions in Polyatomic Molecules", journal = j-IJQC, volume = "47", number = "5", pages = "393--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nunez:1993:ACE, author = "M. A. Nunez and G. {B. Izquierdo}", title = "Accurate Computation of Eigenfunctions for {Schr{\"o}dinger} Operators in One Dimension", journal = j-IJQC, volume = "47", number = "6", pages = "405--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Aucar:1993:RTI, author = "G. A. Aucar and J. Oddershede", title = "Relativistic Theory for Indirect Nuclear Spin-Spin Couplings within the Polarization Propagator Approach", journal = j-IJQC, volume = "47", number = "6", pages = "425--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chandra:1993:TDH, author = "A. K. Chandra and V. S. Rao", title = "Temperature Dependence of Hydrogen Transfer Reactions Via Tunneling at Low Temperatures", journal = j-IJQC, volume = "47", number = "6", pages = "437--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Maekawa:1993:ESA, author = "K. Maekawa and A. Imamura", title = "Electronic Structures around the Local Defects in All-trans-Polyacetylene: An Analysis by the Cluster-Series Model", journal = j-IJQC, volume = "47", number = "6", pages = "449--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Angyan:1993:RSP, author = "J{\'a}nos G. {\'A}ngy{\'a}n", title = "{Rayleigh--Schr{\"o}dinger} Perturbation Theory for Nonlinear {Schr{\"o}dinger} Equations with Linear Perturbation", journal = j-IJQC, volume = "47", number = "6", pages = "469--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cann:1993:ECE, author = "N. M. Cann and R. J. Boyd and A. J. Thakkar", title = "Electron Correlation Effects in the {Rydberg}-like {3$^3$D} and {3$^1$D} States of Helium-like Ions", journal = j-IJQC, volume = "48", number = "1", pages = "1--??", day = "5", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nooijen:1993:CCG, author = "M. Nooijen and J. G. Snijders", title = "Coupled Cluster {Green}'s Function Method: Working Equations and Applications", journal = j-IJQC, volume = "48", number = "1", pages = "15--??", day = "5", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1993:ESH, author = "M. Li", title = "Electronic Structures of {High-T$_c$} Superconductors {LnBa$_2$Cu$_3$O$_7$} (Ln=Pr, Nd, Gd, Dy)", journal = j-IJQC, volume = "48", number = "1", pages = "49--??", day = "5", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jankowski:1993:MSV, author = "K. Jankowski and P. Malinowski", title = "Multiple Solutions of the Valence-Universal Coupled-Cluster Equations for {Be}, {B}$^+$, and {C$^{2+}$}", journal = j-IJQC, volume = "48", number = "1", pages = "59--??", day = "5", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Brinck:1993:MSE, author = "R. Brinck and J. S. Murray and P. Politzer", title = "Molecular Surface Electrostatic Potentials and Local Ionization Energies of Group {V-VII} Hydrides and Their Anions: Relationships for Aqueous and Gas-Phase Acidities", journal = j-IJQC, volume = "48", number = "2", pages = "73--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sana:1993:ESL, author = "M. Sana and G. Leroy", title = "Early Stages of {LiX}, {BeH$_2$X}, and {BH$_3$X} Pyrolysis ({X} Stands for {NH$_3$} or {OH$_2$}): {A} Theoretical Study of Weak Dative Complex Stability", journal = j-IJQC, volume = "48", number = "2", pages = "89--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kryachko:1993:CPC, author = "E. S. Kryachko", title = "On the {Car--Parrinello} Computational Scheme: Rigouous Treatment", journal = j-IJQC, volume = "48", number = "2", pages = "109--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Katriel:1993:ESC, author = "J. Katriel and R. Pauncz", title = "Eigenvalues of Single-Cycle Class-Sums in the Symmetric Group {II}", journal = j-IJQC, volume = "48", number = "2", pages = "125--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Laszlo:1993:SEE, author = "I. Laszlo", title = "Stable Electronic Energy Level in the Presence of Off-Diagonal Disorder", journal = j-IJQC, volume = "48", number = "2", pages = "135--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Klauder:1993:QFT, author = "J. R. Klauder", title = "Quantum Field Theory: {A} Modern Introduction. By {Michio Kaku}", journal = j-IJQC, volume = "48", number = "2", pages = "147--??", day = "15", month = oct, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Maranon:1993:NRE, author = "J. Maranon", title = "Nonlinear {Roothaan}'s Equations", journal = j-IJQC, volume = "48", number = "3", pages = "151--??", day = "5", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jeziorski:1993:ECE, author = "B. Jeziorski and R. Moszynski", title = "Explicitly Connected Expansion for the Average Value of an Observable in the Coupled-Cluster Theory", journal = j-IJQC, volume = "48", number = "3", pages = "161--??", day = "5", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fritsche:1993:FPAa, author = "L. Fritsche", title = "A First-Principles Approach to High-{T$_c$} Superconductivity {I}. {A} Consistent One-Electron Theory of the {$N$}-Electron Problem", journal = j-IJQC, volume = "48", number = "3", pages = "185--??", day = "5", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fritsche:1993:FPAb, author = "L. Fritsche", title = "A First-Principles Approach to {High-T$_c$} Superconductivity {II}. The Superconducting Ground State", journal = j-IJQC, volume = "48", number = "3", pages = "210--??", day = "5", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Simons:1993:FTS, author = "J. Simons", title = "Finding Transition States When Second-Order {Jahn--Teller} Instability Occurs", journal = j-IJQC, volume = "48", number = "3", pages = "211--??", day = "5", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pavao:1993:GFE, author = "A. C. Pavao and J. S. Craw and M. A. C. Nascimento", title = "Ground and First Excited States of Fractionally Charged Sodium Atoms", journal = j-IJQC, volume = "48", number = "4", pages = "219--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:47:42 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1993:SRR, author = "P.-O. L{\"o}wdin", title = "Some Remarks on the Resemblance Theorems Associated with Various Orthonormalization Procedures", journal = j-IJQC, volume = "48", number = "4", pages = "225--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mohan:1993:EFM, author = "C. G. Mohan and A. Kumar and P. C. Mishra", title = "Electric-Field Mapping of Some Anions and Cations of Adenine and Guanine", journal = j-IJQC, volume = "48", number = "4", pages = "233--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kleindienst:1993:MTO, author = "H. Kleindienst and A. Luchow", title = "Multiplication Theorems for Orthogonal Polynomials", journal = j-IJQC, volume = "48", number = "4", pages = "239--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Su:1993:PTD, author = "M.-D. Su", title = "Perturbation Theory to Determine the Stable Isomer of Triatomic Linear Molecules", journal = j-IJQC, volume = "48", number = "4", pages = "249--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fortunelli:1993:RRE, author = "A. Fortunelli and O. Salvetti", title = "Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical {Gaussian} Functions", journal = j-IJQC, volume = "48", number = "4", pages = "257--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Siregar:1993:LLE, author = "R. E. Siregar and M. O. Tjia", title = "The Low-Lying Excitation Energies of Polyenes Investigated with a Chain-Length-Dependent Screened Potential", journal = j-IJQC, volume = "48", number = "4", pages = "267--??", day = "10", month = nov, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:35:03 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Goursot:1993:GSM, author = "A. Goursot and F. Mele and N. Russo and D. R. Salahub and M. Toscano", title = "Geometrical, Spectroscopic, and Magnetic Properties of an Oxygen Atom Adsorbed on the {Ni}(100) Surface", journal = j-IJQC, volume = "48", number = "5", pages = "277--??", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:41:22 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mei:1993:TAC, author = "C. Mei and K. E. Edgecombe and V. H. {Smith, Jr.} and A. Heilingbruner", title = "Topological Analysis of the Charge Density of Solids: bcc Sodiuum and Lithium", journal = j-IJQC, volume = "48", number = "5", pages = "287--??", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Koster:1993:MMA, author = "A. M. Koster and K. Jug", title = "Multipole Moment Analysis for Hydrides, Fluorides, and Lithium Compounds of First- and Second-Row Elements", journal = j-IJQC, volume = "48", number = "5", pages = "295--??", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rusho:1993:SOJ, author = "J. Rusho and J. Nichols and J. Simons", title = "Second-Order {Jahn--Teller} Instability and the Activation Energy for {${\rm Al}^+(^1S) + {\rm H}_2 \rightarrow {\rm AlH}^+(^2\Sigma^+) + {\rm H}$}", journal = j-IJQC, volume = "48", number = "5", pages = "309--317", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Koch:1993:FES, author = "W. Koch and M. Eckert-Maksic and Z. B. Maksic", title = "Fluorination Effect on the Structural Properties in Benzocyclobutenes and Benzocyclobutadienes", journal = j-IJQC, volume = "48", number = "5", pages = "319--??", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kanev:1993:ESH, author = "I. Kanev", title = "Electronic Structure and Hyperpolarizability of some Conjugated Molecules in Excited States", journal = j-IJQC, volume = "48", number = "5", pages = "333--??", day = "5", month = dec, year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:47:18 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pierini:1993:SEP, author = "A. B. Pierini and J. S. {Duca, Jr.}", title = "Semiempirical Evaluation for Proton Affinities of Phosphorus Compounds", journal = j-IJQC, volume = "48", number = "6", pages = "343--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Park:1993:VES, author = "J. K. Park and H. Sun", title = "Valence Electronic States of {NH$^2$}$^+$ and {PH$^2$}+ Dications", journal = j-IJQC, volume = "48", number = "6", pages = "355--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Goodfriend:1993:MCU, author = "P. L. Goodfriend and S. I. Tsonchev", title = "Molecular Calculations Using Space-Restricted Basis Functions", journal = j-IJQC, volume = "48", number = "6", pages = "367--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cook:1993:SCC, author = "D. B. Cook and J. A. Sordo and T. L. Sordo", title = "Some Comments on the Counterpoise Correction for the Basis Set Superposition Error at the Correlated Level", journal = j-IJQC, volume = "48", number = "6", pages = "375--??", year = "1993", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fang:1994:ISI, author = "D. C. Fang and X.-Y. Fu", title = "Ab Initio Studies on the {IRC} and Rate Constant of the Reaction Between Acetylene and the Hydrogen Atom", journal = j-IJQC, volume = "49", number = "1", pages = "3--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lopez:1994:CTC, author = "R. Lopez and G. Ramirez", title = "Calculation of Two-Center Exchange Integrals with {STOs} Using {M{\"o}bius} Transformations", journal = j-IJQC, volume = "49", number = "1", pages = "11--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Firestone:1994:LMS, author = "R. A. Firestone", title = "Least-Motion Stepwise [$2 + 2$] Ketene Cycloaddition Pathways Predict the More Hindered {cis-Cycloadducts}", journal = j-IJQC, volume = "49", number = "1", pages = "21--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cooper:1994:RBK, author = "I. L. Cooper", title = "On the Relation Between the {Kratzer} Molecular Potential and a Set of Displaced {Morse} Oscillator Potentials", journal = j-IJQC, volume = "49", number = "1", pages = "25--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Strnad:1994:NAM, author = "M. Strnad and R. Ponec", title = "Novel Approach to Molecular Similarity: Second-Order Similarity Indices from Geminal Expansion of Pair Densities", journal = j-IJQC, volume = "49", number = "1", pages = "35--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hoor:1994:TSO, author = "M. J. Ten Hoor", title = "Three Stages of Optimization and Simple Correlated Wave Functions", journal = j-IJQC, volume = "49", number = "1", pages = "45--??", day = "5", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Proynov:1994:ASC, author = "E. I. Proynov and D. R. Salahub", title = "On the Applicability of the Screened-{Coulomb} Exchange Model in {Kohn--Sham} Density Functional Studies", journal = j-IJQC, volume = "49", number = "2", pages = "67--??", day = "15", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhao:1994:AMO, author = "H. Zhao and J. Li and S. Hu and J. Zhang", title = "Applications of the Molecular Orbital Graph Theory: {A} Topological Method to Calculate {$\alpha_N$-K} Based on $\alpha_{N}$", journal = j-IJQC, volume = "49", number = "2", pages = "81--??", day = "15", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gutman:1994:NSM, author = "I. Gutman and S.-L. Lee and Y.-L. Luo and Y.-N. Yeh", title = "Net Signs of Molecular Graphs: Dependence of Molecular Structure", journal = j-IJQC, volume = "49", number = "2", pages = "87--??", day = "15", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hagfeldt:1994:ELS, author = "A. Hagfeldt and S. Lunell and H. O. G. Siegbahn", title = "Energy Levels of Small Titanium Oxide Clusters Obtained from {SCF} Calculations", journal = j-IJQC, volume = "49", number = "2", pages = "97--??", day = "15", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Minyaev:1994:RPG, author = "R. M. Minyaev", title = "Reaction Path as a Gradient Line on a Potential Energy Surface", journal = j-IJQC, volume = "49", number = "2", pages = "105--??", day = "15", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zerner:1994:IPS, author = "M. C. Zerner and P.-O. L{\"o}wdin", title = "Introduction to a Paper Symposium on {``The Role of Quantum Chemistry as a Foundation for the Principles of Chemistry''}", journal = j-IJQC, volume = "49", number = "3", pages = "129--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1994:RGP, author = "Anonymous", title = "Robert {G}. Parr", journal = j-IJQC, volume = "49", number = "3", pages = "131--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1994:BIR, author = "Anonymous", title = "Biographical Information for {Robert G. Parr}", journal = j-IJQC, volume = "49", number = "3", pages = "133--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Parr:1994:PL, author = "R. G. Parr", title = "Publication List", journal = j-IJQC, volume = "49", number = "3", pages = "135--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pariser:1994:BPT, author = "R. Pariser", title = "Bob Parr, Teacher, Collaborator, Friend: {A} Personal View", journal = j-IJQC, volume = "49", number = "3", pages = "145--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1994:EPD, author = "J. Wang and V. H. {Smith, Jr.}", title = "Electron-Pair Distributions and Chemical Bonding", journal = j-IJQC, volume = "49", number = "3", pages = "147--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Garza:1994:LHR, author = "J. Garza and J. Robles", title = "Local Hardness Revisited: Definition and the Spin-Polarized {Kohn--Sham} Formulation of Density Functional Theory", journal = j-IJQC, volume = "49", number = "3", pages = "159--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Glossman:1994:NEK, author = "M. D. Glossman and L. C. Balbas and A. Rubio and J. A. Alonso", title = "Nonlocal Exchange and Kinetic Energy Density Functionals with Correct Asymptotic Behavior for Electronic Systems", journal = j-IJQC, volume = "49", number = "3", pages = "171--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wulfman:1994:SEM, author = "C. Wulfman", title = "On the Space of Eigenvectors of Molecular Quantum Mechanics", journal = j-IJQC, volume = "49", number = "3", pages = "185--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jug:1994:CSS, author = "K. Jug and M. Matuschewski", title = "Classification of Substituents by Sigma and Pi Electron Energy Separation", journal = j-IJQC, volume = "49", number = "3", pages = "197--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Warren:1994:MHP, author = "D. S. Warren and B. M. Gimarc", title = "Maximum Hardness in {P}$_6$ Isomers", journal = j-IJQC, volume = "49", number = "3", pages = "207--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Randic:1994:GBO, author = "M. Randi{\'c} and X. Guo", title = "Generalized Bond Orders", journal = j-IJQC, volume = "49", number = "3", pages = "215--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ghosh:1994:EHS, author = "S. K. Ghosh", title = "Electronegativity, Hardness, and a Semiempirical Density Functional Theory of Chemical Binding", journal = j-IJQC, volume = "49", number = "3", pages = "239--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Allen:1994:CE, author = "L. C. Allen", title = "Chemistry and Electronegativity", journal = j-IJQC, volume = "49", number = "3", pages = "253--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nakatsuji:1994:TSM, author = "H. Nakatsuji and T. Nakao", title = "Theoretical Study on Metal {NMR} Chemical Shifts: Germanium Compounds", journal = j-IJQC, volume = "49", number = "3", pages = "279--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:44:17 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Soirat:1994:ARD, author = "A. Soirat and M. Flocco and L. Massa", title = "Approximately {$N$}-Representable Density Functional Density Matrices", journal = j-IJQC, volume = "49", number = "3", pages = "291--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bader:1994:WDA, author = "R. F. W. Bader", title = "Why Define Atoms in Real Space?", journal = j-IJQC, volume = "49", number = "3", pages = "299--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kneisler:1994:SEC, author = "J. Kneisler and Z. Zhou", title = "Substituent Effects on Chemical Hardness", journal = j-IJQC, volume = "49", number = "3", pages = "309--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{March:1994:BBE, author = "N. H. March", title = "Building Blocks for Electron Density in Free Molecules and in Condensed Matter Phases", journal = j-IJQC, volume = "49", number = "3", pages = "321--??", day = "20", month = jan, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1994:SIA, author = "L.-M. Li and G.-Y. Hong", title = "Study of Improving the Accuracy of the Total Energy Calculated by the {DV-Xalpha} Method", journal = j-IJQC, volume = "49", number = "4", pages = "343--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nagy:1994:SVT, author = "A. Nagy", title = "Spin Virial Theorem in the Density Functional Theory", journal = j-IJQC, volume = "49", number = "4", pages = "353--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mitra:1994:PSC, author = "A. Mitra and J. F. Capitani", title = "A {PM3} Study of the Critical Distance Factor in the Activation\slash Cyclization of Selected Neocarzinostatin Analogs", journal = j-IJQC, volume = "49", number = "4", pages = "363--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cybulski:1994:TRD, author = "S. M. Cybulski and D. M. Bishop", title = "Theory of Relaxed Density Matrices: Application to Second-Order Response Properties", journal = j-IJQC, volume = "49", number = "4", pages = "371--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Eckert-Maksic:1994:PFA, author = "M. Eckert-Maksic and Z. B. Maksic and M. Klessinger", title = "Protonation of Fused Aromatic Systems: Ab Initio Study of Some Model {Wheland} Intermediates", journal = j-IJQC, volume = "49", number = "4", pages = "383--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shrivastava:1994:MEC, author = "I. H. Shrivastava and S. R. Gadre", title = "Molecular Electrostatic Charge Models: {A} Topographical Approach", journal = j-IJQC, volume = "49", number = "4", pages = "397--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Xantheas:1994:PES, author = "S. S. Xantheas and K. Reudenberg", title = "Potential Energy Surfaces of Carbon Dioxide", journal = j-IJQC, volume = "49", number = "4", pages = "409--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{DelRe:1994:CES, author = "G. {Del Re} and A. Peluso", title = "Chemical Effects and Surface Properties: The Nature of an Absorbed Complex", journal = j-IJQC, volume = "49", number = "4", pages = "429--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bartolotti:1994:QOC, author = "L. J. Bartolotti and L. Ortiz and Q. Xie", title = "Quadrupole and Octupole {Cauchy} Moments of the Atoms Through Argon", journal = j-IJQC, volume = "49", number = "4", pages = "449--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cioslowski:1994:ESB, author = "J. Cioslowski", title = "Electronic Structure of the {Benzene-Tetracyanoethylene} Complex: {A} Synthesis of Molecular Orbital and Density Functional Descriptions", journal = j-IJQC, volume = "49", number = "4", pages = "463--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rychlewski:1994:UEC, author = "J. Rychlewski", title = "On the Use of Explicitly Correlated Functions in Variational Computations for Small Molecules", journal = j-IJQC, volume = "49", number = "4", pages = "477--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pendergast:1994:CBS, author = "P. Pendergast and J. M. Heck and E. F. Hayes", title = "A Comparative Basis-Set Study of {NeH$^+$} Using Coupled-Cluster Techniques", journal = j-IJQC, volume = "49", number = "4", pages = "495--509", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sosa:1994:ESC, author = "C. Sosa and J. Andelm and C. Lee and J. F. Blake and B. L. Chenard", title = "Electronic Structure Calculations of {1,3-Dipolar} Cycloadditions Using Density Functional and {Hartree--Fock} Methods", journal = j-IJQC, volume = "49", number = "4", pages = "511--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lee:1994:AMD, author = "C. Lee and X. Long and I. Carpenter and S. Smithline and G. Fitzgerald", title = "Applications of Molecular Dynamics Simulations Coupled with {Harris} Functional Approximation to Argon", journal = j-IJQC, volume = "49", number = "4", pages = "527--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:29:06 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Levy:1994:DFE, author = "M. Levy and J. P. Perdew", title = "Density Functionals for Exchange and Correlation Energies: Exact Conditions and Comparison of Approximations", journal = j-IJQC, volume = "49", number = "4", pages = "539--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fuentealba:1994:CEF, author = "P. Fuentealba", title = "A Correlation-Energy Functional from a Correlation-Factor Model", journal = j-IJQC, volume = "49", number = "4", pages = "549--??", day = "5", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Perera:1994:LHP, author = "S. A. Perera and D. E. Bernholdt and R. J. Bartlett", title = "Localized {Hartree} Product Orbitals in Correlated Studies of Molecules", journal = j-IJQC, volume = "49", number = "5", pages = "559--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Murray:1994:DAI, author = "J. S. Murray and J. M. Seminario and P. Politzer", title = "Does Antiaromaticity Imply Net Destabilization?", journal = j-IJQC, volume = "49", number = "5", pages = "575--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anderson:1994:EDD, author = "A. B. Anderson", title = "Electron Density Distribution Functions and the {ASED-Mo} Theory", journal = j-IJQC, volume = "49", number = "5", pages = "581--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Valone:1994:DSG, author = "S. M. Valone", title = "A Dimensionally Scaled Generalization of Constrained Search Energy Density Functionals", journal = j-IJQC, volume = "49", number = "5", pages = "591--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:47:58 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chacon:1994:EMC, author = "M. R. Chacon and M. C. Zerner", title = "An Efficient Method for Calculating Static Polarizabilities from a Correlated Wave Function", journal = j-IJQC, volume = "49", number = "5", pages = "601--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhu:1994:SAD, author = "T. Zhu and W. Yang", title = "Structure of the Ammonia Dimer Studied Density Functional Theory", journal = j-IJQC, volume = "49", number = "5", pages = "613--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tachibana:1994:WAC, author = "A. Tachibana", title = "Wannier Analysis of the {Cooper} Pairing Force", journal = j-IJQC, volume = "49", number = "5", pages = "625--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Aug 17 16:22:10 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lee:1994:CSG, author = "S.-L. Lee and C. Li", title = "Chemical Signed Graph Theory", journal = j-IJQC, volume = "49", number = "5", pages = "639--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Morrison:1994:EKT, author = "R. C. Morrison", title = "Extended {Koopmans}' Theorem Ionization Potentials for Beryllium Atom Shake-Up Transitions", journal = j-IJQC, volume = "49", number = "5", pages = "649--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kais:1994:LDA, author = "S. Kais and S. M. Sung and D. R. Herschbach", title = "Large-{$Z$} and -{$N$} Dependence of Atomic Energies from Renormalization of the Large-Dimension Limit", journal = j-IJQC, volume = "49", number = "5", pages = "657--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nalewajski:1994:SAC, author = "R. F. Nalewajski", title = "Sensitivity Analysis of Charge Transfer Systems: In Situ Quantities, Intersecting State Model and Its Implications", journal = j-IJQC, volume = "49", number = "5", pages = "675--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chattaraj:1994:EDC, author = "P. K. Chattaraj and S. Nath", title = "Electronegativity Dynamics in a Chemical Reaction", journal = j-IJQC, volume = "49", number = "5", pages = "705--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Arai:1994:ECT, author = "Tadashi Arai", title = "Electron Correlations and Transport Effective Mass in Narrow-Band Systems and the {Hubbard} Model", journal = j-IJQC, volume = "49", number = "5", pages = "727--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Parr:1994:CS, author = "R. G. Parr", title = "Companions in the Search", journal = j-IJQC, volume = "49", number = "5", pages = "739--??", day = "15", month = feb, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fakhreddine:1994:CFA, author = "K. Fakhreddine and H. Kobeissi", title = "A ``Canonical Functions'' Approach to the Eigenvalues of a System of Two Coupled {Schr{\"o}dinger} Equations", journal = j-IJQC, volume = "49", number = "6", pages = "773--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cai:1994:ISL, author = "Z.-L. Cai", title = "Ab Initio Study of the Low-Lying Electronic States of the {CH$_2$NO$_2$} Radical", journal = j-IJQC, volume = "49", number = "6", pages = "781--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Calamante:1994:FPI, author = "F. Calamante and R. C. Bochicchio and H. Grinberg", title = "{Feynman} Path Integral Representation for Many-{Fermion} Interacting Systems", journal = j-IJQC, volume = "49", number = "6", pages = "789--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Moustafa:1994:EGE, author = "H. Moustafa and S. El-Taher and M. M. Hamed and R. Hilal", title = "Equilibrium Geometry and Electronic of Benzylidene, Arylethylidene, and Heterocyclic Arylidene Malononitriles", journal = j-IJQC, volume = "49", number = "6", pages = "805--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pacios:1994:OTZ, author = "L. F. Pacios and P. C. Gomez", title = "Optimized Triple-Zeta {Gaussian} Basis Sets for Use with Relativistic Effective Potentials", journal = j-IJQC, volume = "49", number = "6", pages = "817--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Koch:1994:BCC, author = "H. Koch and R. Kobayashi and P. Jorgensen", title = "{Brueckner} Coupled Cluster Response Functions", journal = j-IJQC, volume = "49", number = "6", pages = "835--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shinoda:1994:ESD, author = "T. Shinoda and N. Shima and M. Tsukada", title = "Electronic Structure of {DNA} Dimer Units, {d(AG)cdot} {d(CT),d(TG)cdot} {d(CA)}, {d(AC)cdot} {d(GT)}, and {d(TC)cdot} {d(GA)}, in {A} and {B} Conformations by {DV-Xalpha} Cluster Calculations", journal = j-IJQC, volume = "49", number = "6", pages = "849--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Monkhorst:1994:LRC, author = "H. Monkhorst", title = "Long-Range {Casimir} Forces --- Theory and Recent Experiments on Atomic Systems. {Edited by Frank S. Levin and David A. Micha}", journal = j-IJQC, volume = "49", number = "6", pages = "877--??", day = "5", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bonchev:1994:MCC, author = "D. Bonchev and A. T. Balaban and X. Liu and D. J. Klein", title = "Molecular Cyclicity and Centricity of Polycyclic Graphs. {I} Cyclicity Based on Resistance Distance or Reciprocal Distances", journal = j-IJQC, volume = "50", number = "1", pages = "1--??", day = "15", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bouferguene:1994:NSC, author = "A. Bouferguene and D. Rinaldi", title = "A New Single-Center Method to Compute Molecular Integrals of Quantum Chemistry in {Slater}-Type Orbital Basis of Functions", journal = j-IJQC, volume = "50", number = "1", pages = "21--??", day = "15", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ponec:1994:PAP, author = "R. Ponec and M. Strnad", title = "Population Analysis of Pair Densities: {A} Link Between Quantum Chemical and Classical Picture of Chemical Structure", journal = j-IJQC, volume = "50", number = "1", pages = "43--??", day = "15", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wu:1994:ONR, author = "W. Wu and Q. Zhang", title = "The Orthogonal and the Natural Representation for Symmetric Groups", journal = j-IJQC, volume = "50", number = "1", pages = "55--??", day = "15", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Palafox:1994:ESC, author = "M. A. Palafox", title = "Eclipsed and Staggered Conformations of {$({\rm SiH}_3)_2F^+$}: An Ab Initio Study", journal = j-IJQC, volume = "50", number = "1", pages = "69--90", day = "15", month = mar, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fang:1994:ISM, author = "D.-C. Fang and X.-Y. Fu", title = "Ab Initio Studies on the Mechanism of the Cycloaddition Reaction Between Ketene and Allene", journal = j-IJQC, volume = "50", number = "2", pages = "93--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mancini:1994:APC, author = "J. D. Mancini and Y. Zhou and P. F. Meier", title = "Analytic Properties of Connected Moments Expansions", journal = j-IJQC, volume = "50", number = "2", pages = "101--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tokiwa:1994:OSH, author = "H. Tokiwa and H. Ichikawa", title = "Origin of Steric Hindrance in Ethane", journal = j-IJQC, volume = "50", number = "2", pages = "109--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nunez:1994:NCB, author = "M. A. Nunez", title = "Numerical Computation of Bounded States for {Schr{\"o}dinger} Operators", journal = j-IJQC, volume = "50", number = "2", pages = "113--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cave:1994:CED, author = "R. J. Cave and J. L. Johnson and M. A. Anderson", title = "Calculation of Electric Dipole Transition Moments Using Quasi-Degenerate Variational Perturbation Theory and Averaged Coupled-Pair Functional Theory", journal = j-IJQC, volume = "50", number = "2", pages = "135--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wetzel:1994:ISI, author = "T. L. Wetzel and R. Shorrosh and R. F. Borkman", title = "Ab Initio Study of the Inversion Barrier in {NF$^+_3$}", journal = j-IJQC, volume = "50", number = "2", pages = "151--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hameka:1994:TPI, author = "H. F. Hameka and J. O. Jensen", title = "Theoretical Prediction of the Infrared and {Raman} Spectra of {O}-ethyl {S-2-diisopropylaminoethylmethylphosphonothiolate}", journal = j-IJQC, volume = "50", number = "2", pages = "161--??", day = "5", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1994:QCS, author = "Q. S. Li and F. L. Gu and A. C. Tang", title = "Quantum Chemistry Study on {B}$_1$4, {B}$^{2-}_1$4, and {B$_1$4H$^{2-}_1$4}", journal = j-IJQC, volume = "50", number = "3", pages = "173--??", day = "15", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Shcheka:1994:QCS, author = "O. L. Shcheka and N. V. Dobrodey and T. B. Emelina", title = "Quantum Chemical Study of Catalysts Based on Oxides of Transition Metals", journal = j-IJQC, volume = "50", number = "3", pages = "181--??", day = "15", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rincon:1994:AMP, author = "L. Rincon", title = "Aromaticity in Metallacyclobutadienes from the Perspective of the Valence Bond Theory", journal = j-IJQC, volume = "50", number = "3", pages = "189--??", day = "15", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1994:OBE, author = "X.-Y. Wang", title = "Orbital Binding Effect in Molecular Orbital Theory", journal = j-IJQC, volume = "50", number = "3", pages = "197--??", day = "15", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gould:1994:QSP, author = "M. D. Gould and J. Paldus and J. Cizek", title = "Quasi-Spin and the Pseudo-Orthogonal Group in the {Hubbard} Model", journal = j-IJQC, volume = "50", number = "3", pages = "207--??", day = "15", month = apr, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ming:1994:BSD, author = "L. Ming", title = "Band Structures of {${\rm A}_1$} Doped Superconductors {${\rm YBa}_2{\rm Cu}_{3-x}{\rm Al}_x{\rm O}_{7+\delta}$}", journal = j-IJQC, volume = "50", number = "4", pages = "233--??", day = "5", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Duch:1994:MSC, author = "W. Duch and J. Meller", title = "On Multireference Superdirect Configuration Interaction in Third Order", journal = j-IJQC, volume = "50", number = "4", pages = "243--??", day = "5", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Politzer:1994:ACS, author = "P. Politzer and J. S. Murray and J. M. Seminario", title = "Antiaromaticity to {1,3,5,7-Cyclooctatetraene} Structures", journal = j-IJQC, volume = "50", number = "4", pages = "273--??", day = "5", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Minaev:1994:CII, author = "B. F. Minaev and S. Lunell and G. I. Kobzev", title = "Collision-Induced Intensity of the {b$^1\Sigma^+_g-a^1\Delta_g$} Transition in Molecular Oxygen: Model Calculations for the Collision Complex {${\rm O}_2+{\rm H}_2$}", journal = j-IJQC, volume = "50", number = "4", pages = "279--??", day = "5", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bernotas:1994:SQC, author = "A. Bernotas and J. Kaniauskas", title = "Second Quantization and Coefficients of Fractional Parentage", journal = j-IJQC, volume = "50", number = "4", pages = "293--??", day = "5", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sauer:1994:CPP, author = "S. P. A. Sauer and J. Oddershede", title = "Correlated Polarization Propagator Calculations of Static Polarizabilities", journal = j-IJQC, volume = "50", number = "5", pages = "317--??", day = "15", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pohl:1994:EEN, author = "A. Pohl and H. Taylor and J.-L. Calais", title = "{END} (Electron Nuclear Dynamics) with the Hydrogen Molecule Used as a Model Problem", journal = j-IJQC, volume = "50", number = "5", pages = "333--??", day = "15", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jankowski:1994:MSS, author = "K. Jankowski and K. Kowalski and P. Jankowski", title = "Multiple Solutions of the Single-Reference Coupled-Cluster Equations. {I}. {H$_4$} Model Revisited", journal = j-IJQC, volume = "50", number = "5", pages = "353--??", day = "15", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Klein:1994:CCP, author = "D. J. Klein and M. Randi{\'c} and D. Babi{\'c} and N. Trinajsti{\'c}", title = "On Conjugated-Circuit Polynomials", journal = j-IJQC, volume = "50", number = "5", pages = "369--384", day = "15", month = may, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Backer:1994:RST, author = "T. Backer and M. Klessinger and M. Eckert-Makosic and Z. B. Maksic", title = "The Relative Stability of the Tautomers of alpha-Hydroxytetronic Acid", journal = j-IJQC, volume = "50", number = "6", pages = "385--??", day = "5", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bian:1994:DSMa, author = "W. Bian and C. Deng", title = "Direct Solution of the Many-Body {Schr{\"o}dinger} Equation in the Hyperspherical Formalism: Application of the {HH-GLF} Method to the Positronium Ion e + e --- e+", journal = j-IJQC, volume = "50", number = "6", pages = "395--??", day = "5", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bianchi:1994:QMC, author = "R. Bianchi and D. Bressanini and P. Cremaschi and M. Mella and G. Morosi", title = "A Quantum {Monte Carlo} Simulation of the Two-Dimensional {H}$_2$ Molecule", journal = j-IJQC, volume = "50", number = "6", pages = "401--??", day = "5", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lavin:1994:RQD, author = "C. Lavin and C. Barrientos and I. Martin", title = "Relativistic Quantum Defect Calculations on the Copper Isoelectronic Sequence", journal = j-IJQC, volume = "50", number = "6", pages = "411--??", day = "5", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zicovich-Wilson:1994:SCS, author = "C. Zicovich-Wilson and J. H. Planelles and W. Jask{\'o}lski", title = "Spatially Confined Simple Quantum Mechanical Systems", journal = j-IJQC, volume = "50", number = "6", pages = "429--??", day = "5", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Blanke:1994:NNE, author = "G. Blanke and H. Kleindienst", title = "Nonadiabatic {NO} Expansions for the Ground State Wave Function of {H}$^+_2$", journal = j-IJQC, volume = "51", number = "1", pages = "3--??", day = "15", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bendazzoli:1994:FCI, author = "G. L. Bendazzoli and S. Evangelisti and L. Gagliardi", title = "Full Configuration Interaction Study of the Ground State of Closed-Shell Cyclic {PPP} Polyenes", journal = j-IJQC, volume = "51", number = "1", pages = "13--??", day = "15", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yamamoto:1994:ICC, author = "Y. Yamamoto and T. Noro and K. Ohno", title = "Ab Initio {CI} Calculation on Benzene with an Extended Basis Set", journal = j-IJQC, volume = "51", number = "1", pages = "27--??", day = "15", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ekholm:1994:TIS, author = "M. Ekholm and Konschin", title = "A Theoretical Investigation of Some Novel Pilocarpine Prodrugs", journal = j-IJQC, volume = "51", number = "1", pages = "35--??", day = "15", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:44:24 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Chang:1994:EQF, author = "J. Chang and N. J. Brown", title = "Erratum: Quantumn Functional Sensitivity Analysis for the {3-D} ({J} = {O}) {H} + {H}$_2$", journal = j-IJQC, volume = "51", number = "1", pages = "53--??", day = "15", month = jun, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nunez:1994:ACE, author = "M. A. Nu{\~n}ez", title = "Accurate Computation of Eigenfunctions for Screened {Coulomb} Potentials", journal = j-IJQC, volume = "51", number = "2", pages = "57--??", day = "5", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ghosh:1994:ILD, author = "S. K. Ghosh and B. M. Deb", title = "Improved Local Density Functional Approach for Atomic Systems", journal = j-IJQC, volume = "51", number = "2", pages = "79--??", day = "5", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Aiga:1994:FDH, author = "F. Aiga and K. Sasagane and R. Itoh", title = "Frequency-Dependent Hyperpolarizabilities in the {Brueckner} Coupled-Cluster Theory", journal = j-IJQC, volume = "51", number = "2", pages = "87--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ray:1994:AHC, author = "N. K. Ray and R. C. Rastogi", title = "Activation Hardness and Cycloadditions of Even Linear Polyenes", journal = j-IJQC, volume = "51", number = "2", pages = "99--??", day = "5", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tewari:1994:PIC, author = "R. Tewari", title = "Protonation-Induced Conformational Flipping in Hypermodified Nucleic Acid Base {N}$^6$-({$N$}-glycylcarbonyl) Adenine", journal = j-IJQC, volume = "51", number = "2", pages = "105--??", day = "5", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Schork:1994:CEE, author = "T. Schork and P. Fulde", title = "Calculating Excitations Energies with the Help of Cumulants", journal = j-IJQC, volume = "51", number = "3", pages = "113--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wlodarz:1994:SDP, author = "J. J. Wlodarz", title = "Self-dual Phase-Space Representation of Quantum Mechanics and the Variational Principle", journal = j-IJQC, volume = "51", number = "3", pages = "123--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rivas-Silva:1994:HAG, author = "J. F. Rivas-Silva", title = "The Helium Atom in Its Ground State Embedded in Strong Magnetic Fields", journal = j-IJQC, volume = "51", number = "3", pages = "135--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Palafox:1994:DFD, author = "M. A. Palafox and N. Iza and M. Gil", title = "Dimer Form of 1,3-Dimethyluracil Studied by the {AM1} Semiempirical Method", journal = j-IJQC, volume = "51", number = "3", pages = "141--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mulholland:1994:CSI, author = "A. J. Mulholland and W. G. Richards", title = "A Comparison of Semiempirical and Ab Initio Transition States for {HF} Elimination in Unimolecular Decompositions", journal = j-IJQC, volume = "51", number = "3", pages = "161--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tyutyulkov:1994:BGA, author = "N. Tyutyulkov and F. Dietz and D. J. Klein and W. A. Seitz and T. G. Schmalz", title = "The Band Gap of Alternant {1D} $\pi$-Electron Systems", journal = j-IJQC, volume = "51", number = "3", pages = "173--??", day = "15", month = jul, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mezey:1994:SMB, author = "P. G. Mezey", title = "Semisimilarity of Molecular Bodies: Scaling-Nesting Similarity Measures", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "255--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kawabe:1994:PIA, author = "H. Kawabe and K. Nishikawa and S. Aono", title = "Path Integral Approach to Correlation Energy", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "265--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bian:1994:DSMb, author = "W. Bian and C. Deng", title = "Direct Solution of the Many-Body {Schr{\"o}dinger} Equation in the Hyperspherical Formalism: Formulation of the {CFHH-GLF} Method", journal = j-IJQC, volume = "51", number = "4", pages = "285--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dutta:1994:ECR, author = "P. Dutta and S. P. Bhattacharyya", title = "On Exact Calculation of Response Properties of Oscillators in Static Electric Field: {A} {Fourier} Grid {Hamiltonian} Approach. {I}. One-Dimensional Systems", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "293--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jaszunski:1994:LRC, author = "M. Jaszunski", title = "Linear Response Calculation of Potential Energy Curves of {BH}", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "307--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Burk:1994:TSS, author = "P. Burk and I. Koppel", title = "Theoretical Study of Structure and Basicity of Some Alkali Metal Oxides, Hydroxides, and Amides", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "313--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Razafinjanahary:1994:IMT, author = "H. Razafinjanahary and R. Rogemond and H. Chermette", title = "Incidence of the Muffin-Tin Approximation on the Electronic Structure of Large Clusters Calculated by the {MS-LSD} Method: The Typical Case of {${\rm C}_{60}$}", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "319--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Iyakutti:1994:ECT, author = "K. Iyakutti and R. R. Palanichamy", title = "Electron Crystallization in Two Dimensions", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "329--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Santhosh:1994:EPE, author = "C. Santhosh and P. C. Mishra", title = "Electrostatic Potential and Electric Field Mapping of Some Sweeteners of the Suosan Series: {A} Search for the Structure-Activity Relationship", journal = j-IJQC, volume = "51", number = "4 (or 5??)", pages = "335--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bian:1994:DSMc, author = "W. Bian and C. Deng", title = "Direct Solution of the Many-Body {Schr{\"o}dinger} Equation in the Hyperspherical Formalism: Formulation of the {CFHH-GLF} Method", journal = j-IJQC, volume = "51", number = "5", pages = "285--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bouferguene:1994:SCA, author = "A. Bouferguene and M. Fares", title = "Some Convergence Aspects of the One-Center Expansion Methods", journal = j-IJQC, volume = "51", number = "6", pages = "345--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cecilia:1994:NPE, author = "J. Cecilia and J. Galceran and J. Salvador and J. Puy", title = "Numerical Procedures in Electrochemical Simulation", journal = j-IJQC, volume = "51", number = "6", pages = "357--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Colmenero:1994:SCA, author = "F. Colmenero and C. Valdemoro", title = "Self-Consistent Approximate Solution of the Second-Order Contracted {Schr{\"o}dinger} Equation", journal = j-IJQC, volume = "51", number = "6", pages = "369--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{VanDoren:1994:SCS, author = "V. E. {Van Doren} and P. E. {Van Camp} and G. Straub", title = "Self-Consistent Second-Order Screening in Many-Body Theory", journal = j-IJQC, volume = "51", number = "6", pages = "389--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{GarciadelaVega:1994:OES, author = "J. M. {Garcia de la Vega} and B. Miguel", title = "Orbitals Expanded in {Slater} Functions with Single-Exponent by Shell and by Subshell", journal = j-IJQC, volume = "51", number = "6", pages = "397--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Janezic:1994:IMM, author = "D. Janezic and B. Orel", title = "Improvement of Methods for Molecular Dynamics Intergration", journal = j-IJQC, volume = "51", number = "6", pages = "407--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jones:1994:DMM, author = "H. W. Jones", title = "Developments in Multicenter Molecular Integrals over {STOs} Using Expansions in Spherical Harmonics", journal = j-IJQC, volume = "51", number = "6", pages = "417--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Karwowski:1994:STS, author = "J. Karwowski", title = "Statistical Theory of Spectra", journal = j-IJQC, volume = "51", number = "6", pages = "425--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Konarski:1994:NMM, author = "J. Konarski", title = "A New Model of a Molecule Based on the Soft Body", journal = j-IJQC, volume = "51", number = "6", pages = "439--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kutzelnigg:1994:TEW, author = "W. Kutzelnigg", title = "Theory of the Expansion of Wave Functions in a {Gaussian} Basis", journal = j-IJQC, volume = "51", number = "6", pages = "447--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lefebvre:1994:TRR, author = "R. Lefebvre and N. Moiseyev and V. Ryaboy", title = "Thermal Reaction Rates with a Two-Point Flux-Flux Correlation Function", journal = j-IJQC, volume = "51", number = "6", pages = "465--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1994:SCP, author = "P.-O. L{\"o}wdin", title = "Some Current Problems in Theoretical Chemical Physics to be Solved", journal = j-IJQC, volume = "51", number = "6", pages = "473--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mas:1994:SPS, author = "V. Mas and J. Planelles and J. Karwowski and R. Rajadell", title = "Statistical Properties of Spin-Adapted Reduced {Hamiltonians}", journal = j-IJQC, volume = "51", number = "6", pages = "487--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Micha:1994:TRE, author = "D. A. Micha", title = "Temporal Rearrangement of Electronic Densities in Slow Atomic Collisions", journal = j-IJQC, volume = "51", number = "6", pages = "499--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nagaoka:1994:MTS, author = "M. Nagaoka and Y. Okuno and N. Yoshida and T. Yamabe", title = "A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures into Generalized {Langevin} Equation Formalism", journal = j-IJQC, volume = "51", number = "6", pages = "519--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nicolaides:1994:MEM, author = "C. A. Nicolaides and T. Mercouris and Y. Komninos and I. D. Petsalakis", title = "Many-Electron, Many-Photon Theory of Nonstationary States", journal = j-IJQC, volume = "51", number = "6", pages = "529--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pipek:1994:MCS, author = "J. Pipek and I. Varga", title = "Mathematical Characterization and Shape Analysis of Localized, Fractal, and Complex Distributions in Extended Systems", journal = j-IJQC, volume = "51", number = "6", pages = "539--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Polavieja:1994:QPS, author = "G. G. De Polavieja and F. Borondo and R. M. Benito", title = "Quantum Phase-Space Densities for a Quartic Oscillator", journal = j-IJQC, volume = "51", number = "6", pages = "555--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tkacz-Smiech:1994:FDP, author = "K. Tkacz-Smiech and W. S. Ptak and A. Kolezynski and J. Mrugalski", title = "Functional Derivative {E/p} in Calculation of Chemical Potential for the {Kohn--Sham} Electronic System", journal = j-IJQC, volume = "51", number = "6", pages = "569--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat May 17 17:58:32 1997", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Alemany:1994:CSS, author = "P. Alemany and J. J. Novoa and L. Bengtsson", title = "A Comparative Study on the Structure of {M$_2$Se} and {M$_2$I0}$^+$ ({M} = {Ag}, {Au}) Using Pseudopotentials and Full Ab Initio Methods", journal = j-IJQC, volume = "52", number = "1", pages = "1--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Andres:1994:VSE, author = "J. L. Andres and J. Bertran and M. Duran and J. Marti", title = "Vibrational {Stark} Effect and Vibrational Static Electric Properties of {N$_2$O}", journal = j-IJQC, volume = "52", number = "1", pages = "9--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Angyan:1994:CAM, author = "J{\'a}nos G. {\'A}ngy{\'a}n and Christophe Chipot", title = "A Comprehensive Approach to Molecular Charge Density Models: From Distributed Multipoles to Fitted Atomic Charges", journal = j-IJQC, volume = "52", number = "1", pages = "17--37", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Beljonne:1994:TET, author = "D. Beljonne and Z. Shuai and J. L. Br{\'e}das", title = "Theoretical Evolution of the Third-Order Molecular Polarizabilities as a Function of Chain Length in Thiophene and Pyrrole Oligomers", journal = j-IJQC, volume = "52", number = "1", pages = "39--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Broeckhove:1994:AGS, author = "J. Broeckhove and W. Keutgens and L. Lathouwers and P. {Van Leuven}", title = "Application of the {GCA} to a Series of Curve Crossing Topologies", journal = j-IJQC, volume = "52", number = "1", pages = "49--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Couty:1994:DEO, author = "M. Couty and B. Levy", title = "On the Determination of Effective One-Electron {Hamiltonians} to be Used for Studying Large Molecules", journal = j-IJQC, volume = "52", number = "1", pages = "59--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Daniel:1994:DPR, author = "C. Daniel and M. C. Heitz and L. Lehr and T. Schroeder", title = "Dynamics of Photochemical Reactions: Simulation by Quantum Calculations for Transition Metal Hydrides", journal = j-IJQC, volume = "52", number = "1", pages = "71--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dehu:1994:TSC, author = "C. Dehu and J. L. Br{\'e}das", title = "Theoretical Study of the Conjugation Length Effect on the Electronic and Second-Order Nonlinear Optical Properties of Amino-Nitro Diphenylacetylenes", journal = j-IJQC, volume = "52", number = "1", pages = "89--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fortunelli:1994:ICI, author = "A. Fortunelli", title = "Ab Initio Calculations of Isotropic Hyperfine Coupling Constants in -Ketoenolyl Radicals", journal = j-IJQC, volume = "52", number = "1", pages = "97--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hu:1994:MCC, author = "Z.-M. Hu and C.-G. Zhan", title = "{MBOHO} Calculations of {C-H} Stretching Frequencies in Hydrocarbons and Heterosubstituted Hydrocarbons", journal = j-IJQC, volume = "52", number = "1", pages = "109--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jenichen:1994:ICR, author = "A. Jenichen", title = "Ab Initio Calculations to the Reactions of {HF} and {HCl} with {Si(OH)$_4$} and {(HO)$_3$} {SiOSi(OH)$_3$}: Modeling of {SiO$_2$} Etching Reactions", journal = j-IJQC, volume = "52", number = "1", pages = "117--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kapuy:1994:AMB, author = "E. Kapuy and F. Bogar and E. Tfirst", title = "Application of Many-Body Perturbation Theory in the Localized Representation for the All-trans Conjugated Polyenes", journal = j-IJQC, volume = "52", number = "1", pages = "127--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lunell:1994:CPS, author = "S. Lunell and C. Enkvist and M. Agback and S. Svensson", title = "Core Photoionization Satellites in Fullerene and Related Model Systems", journal = j-IJQC, volume = "52", number = "1", pages = "135--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mezei:1994:IEC, author = "M. Mezei", title = "Iso-Energy Cutoff for the Calculation of Interionic Potential of Mean Force in Water", journal = j-IJQC, volume = "52", number = "1", pages = "147--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Raynes:1994:NSS, author = "W. T. Raynes and J. Geertsen and J. Oddershede", title = "Nuclear Spin-Spin Coupling and Nuclear Motion", journal = j-IJQC, volume = "52", number = "1", pages = "153--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Requena:1994:VHM, author = "A. Requena and M. Alacid and A. Bastida and J. Zuthiga", title = "A Vibrational {Hamiltonian} Model for Triatomic Molecules Based on the {Kratzer} and {Poschl} {Teller} Potentials", journal = j-IJQC, volume = "52", number = "1", pages = "165--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rovira:1994:TSS, author = "C. Rovira and P. Constans and M.-H. Whangbo and J. J. Novoa", title = "Theoretical Study of the Structure and Vibrational Spectra of the {(H$_2$O)$_2$} {HF} and {H$_2$O} {(HF)$_2$} Molecular Complexes", journal = j-IJQC, volume = "52", number = "1", pages = "177--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Schwalm:1994:TIE, author = "O. Schwalm and J. Weber and B. Minder and A. Baiker", title = "Theoretical Investigation of the Enantioselective Hydrogenation of $\alpha$-Ketoesters over {Pt}\slash Alumina Modified with Cinchonidine", journal = j-IJQC, volume = "52", number = "1", pages = "191--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sutjianto:1994:SSB, author = "A. Sutjianto and R. Pandey and J. M. Recio", title = "Structure and Stability of {BN} Microclusters: Ab Initio Calculations for {(BN)$_n$, $(n = 2 - 4)$}", journal = j-IJQC, volume = "52", number = "1", pages = "199--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Urban:1994:AMP, author = "M. Urban and J. D. Watts and R. J. Bartlett", title = "On the Accuracy of Molecular Properties by Coupled-Cluster Methods for Some Difficult Examples: Oxygen Atom, Iron Atom, and Cyano Radical", journal = j-IJQC, volume = "52", number = "1", pages = "211--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zuelicke:1994:IDS, author = "L. Zuelicke and C. Zuhrt and X. Chapuisat and C. Saint-Espes", title = "Internal Dynamics of Simple Floppy Molecules", journal = j-IJQC, volume = "52", number = "1", pages = "227--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{March:1994:RBMa, author = "N. H. March", title = "The Role of the Bond Midpoint Electron Density in Homonuclear Molecular Binding", journal = j-IJQC, volume = "52", number = "1", pages = "247--??", day = "15", month = sep, year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:36:42 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Aoki:1994:DFE, author = "Y. Aoki and S. Suhai and A. Imamura", title = "A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers", journal = j-IJQC, volume = "52", number = "2", pages = "267--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Casanovas:1994:CEG, author = "J. Casanovas and A. Lorda and C. Sousa and F. Illas", title = "Character of the Electronic Ground State and of Charge-Transfer Excited States in Ionic Solids: An Ab Initio Cluster Model Approach", journal = j-IJQC, volume = "52", number = "2", pages = "281--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Evarestov:1994:QCC, author = "R. A. Evarestov and I. I. Tupitsin and V. A. Veryazov", title = "Quantum Chemical Calculation of Nickel and Copper Atomic Valencies in Crystalline Oxides", journal = j-IJQC, volume = "52", number = "2", pages = "295--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gadomski:1994:SRC, author = "A. Gadomski and J. Luczka", title = "Some Remarks Concerning Spherulitic Growth", journal = j-IJQC, volume = "52", number = "2", pages = "301--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Imamura:1994:CES, author = "A. Imamura and Y. Aoki and K. Nishimoto and Y. Kurihara", title = "Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method", journal = j-IJQC, volume = "52", number = "2", pages = "309--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kolezynski:1994:ECF, author = "A. Kolezynski and W. S. Ptak and K. Tkacz-Smiech", title = "Effective Crystal Field Approach to the Binding Energy Calculation of Alkaline Metals", journal = j-IJQC, volume = "52", number = "2", pages = "321--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kuprievich:1994:ACD, author = "V. A. Kuprievich", title = "Alternating Charge Densities, {Peierls} Distortion, and Charge-Conjugation Symmetry in Correlated One-Dimensional Diatomic Systems", journal = j-IJQC, volume = "52", number = "2", pages = "329--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lee:1994:SDL, author = "S.-L. Lee and C.-K. Lee", title = "Simulation of Diffusion-Limited Aggregation and Reactions Over Its Surfaces", journal = j-IJQC, volume = "52", number = "2", pages = "339--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Otto:1994:RDT, author = "P. Otto", title = "Recent Developments in the Theoretical Design of Low-Gap Polymers and Their Nonlinear Optical Properties", journal = j-IJQC, volume = "52", number = "2", pages = "353--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ruiz:1994:ESP, author = "E. Ruiz and S. Alvarez and P. Alemany", title = "Electronic Structure and Properties of Hexagonal Wurtzite-type {SiC}", journal = j-IJQC, volume = "52", number = "2", pages = "365--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sagues:1994:DGS, author = "F. Sagues and L. Lopez-Tomas and J. Mach and R. Reigada", title = "Disordered Grown Systems: Generation and Fractal Analysis Electrodeposition", journal = j-IJQC, volume = "52", number = "2", pages = "375--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Suhai:1994:CEC, author = "S. Suhai", title = "Cooperativity and Electron Correlation Effects on Hydrogen Bonding in Infinite Systems", journal = j-IJQC, volume = "52", number = "2", pages = "395--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ukrainskii:1994:ECP, author = "I. I. Ukrainskii", title = "Electron Correlations and Pairing in Low-Dimensional Systems", journal = j-IJQC, volume = "52", number = "2", pages = "413--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wallace:1994:SMT, author = "D. C. Wallace", title = "Statistical Mechanical Theory of Liquid Entropy", journal = j-IJQC, volume = "52", number = "2", pages = "425--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Winkler:1994:MDS, author = "R. G. Winkler and A. Gerstmair and P. Reineker and T. Matsuda", title = "Molecular Dynamics Simulations of $n$-Alkane Melts Confined Between Solid Surfaces", journal = j-IJQC, volume = "52", number = "2", pages = "437--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Borstnik:1994:CCD, author = "B. Borstnik", title = "The Character of the Correlations in {DNA} Sequences", journal = j-IJQC, volume = "52", number = "2", pages = "457--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kieninger:1994:DFS, author = "M. Kieninger and S. Suhai", title = "Density Functional Studies on Hydrogen-Bonded Complexes", journal = j-IJQC, volume = "52", number = "2", pages = "465--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mikami:1994:EEM, author = "Y. Mikami", title = "Evaluation of Electronic Matrix Elements of Long-Range Electron Transfer in Proteins by the Recursive Residue Generation Method", journal = j-IJQC, volume = "52", number = "2", pages = "479--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ye:1994:THC, author = "Y.-Y. Ye and J. Ladik", title = "Theory of Hopping Conductivity of Proteins", journal = j-IJQC, volume = "52", number = "2", pages = "491--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Decleva:1994:CWL, author = "P. Decleva and M. Brosolo and A. Lisini and M. Venuti", title = "Continuum Wavefunctions by Least-Squares Scheme in a {B}-Spline Basis: Multicenter and Multielectron Formulations", journal = j-IJQC, volume = "52", number = "2", pages = "507--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gauntes:1994:OCC, author = "R. Gauntes and F. Borondo and C. Jaffe and S. Miret-Artes", title = "The Onset of Classical Chaos in Atom-Surface Scattering", journal = j-IJQC, volume = "52", number = "2", pages = "515--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lisini:1994:TSM, author = "A. Lisini and G. Fronzoni and P. Decleva", title = "Theoretical Study of Many-Body Effects in the Photoelectron Spectra of Unsaturated Hydrocarbons", journal = j-IJQC, volume = "52", number = "2", pages = "527--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Jan 05 06:14:50 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lisini:1994:CEP, author = "A. Lisini and P. Decleva", title = "Calculation of Excitation and Photoionization Spectra by Quasi-Degenerate Perturbation Theory", journal = j-IJQC, volume = "52", number = "2", pages = "549--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Surjan:1994:ICB, author = "P. R. Surjan", title = "The Interaction of Chemical Bonds. {III}. Perturbed Strictly Localized Geminals in {LMO} Basis", journal = j-IJQC, volume = "52", number = "2", pages = "563--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ichikawa:1994:ACP, author = "H. Ichikawa and H. Kagawa", title = "Analysis of Chemical Phenomena by Solving Constrained {Hartree--Fock} Equation. {I}. Method and Application to Resonance Energy in Linear Polyenes", journal = j-IJQC, volume = "52", number = "3", pages = "575--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lai:1994:CAF, author = "S.-T. Lai", title = "Computation of Algebraic Formulas for {Wigner} 3-j, 6-j, and 9-j Symbols by {Maple}", journal = j-IJQC, volume = "52", number = "3", pages = "593--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Marathon:1994:PIS, author = "J. Marathon", title = "Path Integral's Semiclassical Quantification", journal = j-IJQC, volume = "52", number = "3", pages = "609--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mola:1994:PBM, author = "E. E. Mola and C. A. Paola and J. L. Vicente", title = "Potential-Barrier Model at Metal Surfaces: Thin Films and Its Dependence on the Film Thickness", journal = j-IJQC, volume = "52", number = "3", pages = "617--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mallik:1994:SQR, author = "B. Mallik and S. N. Datta", title = "Semiempirical Quantum $f$ Reduction Potentials of Quinone and Plastoquinone in Water", journal = j-IJQC, volume = "52", number = "3", pages = "629--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat May 17 17:55:37 1997", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rioseras-Garcia:1994:TCS, author = "M. J. Rioseras-Garcia and J. M. Hernando-Huelmo", title = "Theoretical Conformational Study of the Stabilities and Geometries of [2,2] (2,7) naphthalenophane-1,11-diene and Related Compounds", journal = j-IJQC, volume = "52", number = "3", pages = "651--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Liang:1994:ESO, author = "X. L. Liang and D. E. Ellis and O. V. Gubanova and B. M. Hoffman", title = "Electronic Structure and Optical Properties of a Tin-Encapsulated Nickel Porphyrazine Compound", journal = j-IJQC, volume = "52", number = "3", pages = "657--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1994:CSN, author = "J. Li and J. Feng and C. Sun", title = "Calculations on the Spectra and Nonlinear Third-Order Optical Susceptibility of {C$_{70}$}", journal = j-IJQC, volume = "52", number = "3", pages = "673--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rabinowitz:1994:CQM, author = "J. R. Rabinowitz and S. B. Little", title = "Comparison of Quantum Mechanical Methods to Compute the Biologically Relevant Reactivities of Cyclopenta-Polycyclic Aromatic Hydrocarbons", journal = j-IJQC, volume = "52", number = "3", pages = "681--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Abashkin:1994:TSE, author = "Y. Abashkin and N. Russo and M. Toscano", title = "Transition States and Energy Barriers from Density Functional Studies: Representative Isomerization Reactions", journal = j-IJQC, volume = "52", number = "4", pages = "695--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fortunelli:1994:AIO, author = "A. Fortunelli and O. Salvetti", title = "An Analysis of the Integrand Occurring in Correlation Energy Functionals", journal = j-IJQC, volume = "52", number = "4", pages = "705--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{VanLeeuwen:1994:AND, author = "R. {Van Leeuwen} and E. J. Baerends", title = "An Analysis of Nonlocal Density Functionals in Chemical Bonding", journal = j-IJQC, volume = "52", number = "4", pages = "711--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Deng:1994:DIR, author = "L. Deng and T. Ziegler", title = "The Determination of Intrinsic Reaction Coordinates by Density Functional Theory", journal = j-IJQC, volume = "52", number = "4", pages = "731--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mathanes:1994:MFE, author = "A. Mathanes and M. Membrado and A. F. Pacheco and J. Sathudo", title = "A Mass Formula for the Energy of Metal Clusters", journal = j-IJQC, volume = "52", number = "4", pages = "767--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Goursot:1994:NGD, author = "A. Goursot and I. Papai and C. A. Daul", title = "Numerical Grids For Density Functional Calculations of Molecular Properties", journal = j-IJQC, volume = "52", number = "4", pages = "799--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sukumar:1994:DFT, author = "N. Sukumar", title = "Density Functional Theory for {Jahn--Teller} Systems", journal = j-IJQC, volume = "52", number = "4", pages = "809--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fantucci:1994:DME, author = "P. Fantucci and S. Polezzo", title = "Direct Minimization of the Energy in Density Functional Theory", journal = j-IJQC, volume = "52", number = "4", pages = "817--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Moreno:1994:DUM, author = "M. Moreno and M. T. Barriuso and J. A. Aramburu", title = "The Dependence of {10Dq} upon the Metal-Ligand Distance, {R}. for Transition-Metal Complexes. What is Its Microscopic Origin?", journal = j-IJQC, volume = "52", number = "4", pages = "829--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Green:1994:PCK, author = "W. H. Green", title = "Predictive Chemical Kinetics: Density Functional and {Hartree--Fock} Calculations on Free-Radical Reaction Transition States", journal = j-IJQC, volume = "52", number = "4", pages = "837--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Clementi:1994:CHH, author = "E. Clementi and D. W. M. Hofman", title = "{Coulomb-Hole-Hartree--Fock} Functional", journal = j-IJQC, volume = "52", number = "4", pages = "849--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Daul:1994:DFT, author = "C. Daul", title = "Density Functional Theory Applied to the Excited States of Coordination Compounds", journal = j-IJQC, volume = "52", number = "4", pages = "867--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Eriksson:1994:ENG, author = "L. A. Eriksson and V. G. Malkin and O. L. Malkina and D. R. Salahub", title = "The Effects of Nonlocal Gradient Corrections in Density Functional Calculations of Hydrocarbon Radical Hyperfine Structures", journal = j-IJQC, volume = "52", number = "4", pages = "879--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bencini:1994:ESP, author = "A. Bencini and M. G. Uytterhoeven and C. Zanchini", title = "Electronic Structure of Paramagnetic Clusters of Transition Metal Ions. 3. Magnetic Properties and Scattered Wave Description of the Electronic Structure of the Hexanuclear Octahedral Cluster {[Fe$_6$(3S)$_8$(PEt$_3$)$_6$](BPh$_4$)$_2$}", journal = j-IJQC, volume = "52", number = "4", pages = "903--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Grosch:1994:GSP, author = "G. H. Grosch and B. Freytag and K.-J. Range and U. Roessler", title = "Ground-State Properties of {Cd$_x$Sn${1 - x}$Te}: The Role of $d$-Electrons", journal = j-IJQC, volume = "52", number = "4", pages = "919--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bouyer:1994:GSC, author = "F. Bouyer and G. Picard and J.-J. Legendre", title = "Geometrical and Spectroscopical Characterizations of Some Complex Entities of Aluminum{(III)} with Fluoride Ions by {LDF}-Based Calculations", journal = j-IJQC, volume = "52", number = "4", pages = "927--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Suarez:1994:ASO, author = "C. Suarez and A. Aguado and C. Tablero and M. Paniagua", title = "Application of Second-Order Density Functional Methods to the Calculation of the {LiFH} Potential Energy Surface", journal = j-IJQC, volume = "52", number = "4", pages = "935--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{GarciadelaVega:1994:SBI, author = "J. M. {Garcia de la Vega} and E. San Fabian", title = "Symmetry Breaking and Its Influence on the Correlation Energy for {CF0+4} and {CF020-3} Ions", journal = j-IJQC, volume = "52", number = "4", pages = "947--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kaschner:1994:IHB, author = "R. Kaschner and G. Seifert", title = "Investigations of Hydrogen-Bonded Systems: Local Density Approximation and Gradient Corrections", journal = j-IJQC, volume = "52", number = "4", pages = "957--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Barone:1994:DFT, author = "V. Barone and C. Adamo and N. Russo", title = "Density Functional Theory: An Effective Theoretical Tool for the Study of Radicals", journal = j-IJQC, volume = "52", number = "4", pages = "963--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fournier:1994:BAC, author = "R. Fournier", title = "Bonding of Acetylene to Copper Atom, Dimer, and Trimer", journal = j-IJQC, volume = "52", number = "4", pages = "973--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cortona:1994:SCC, author = "P. Cortona and A. V. Monteleone", title = "Self-Consistent Calculations of Total Energies and Charge Densities of Solids Without Solving the Band-Structure Problem", journal = j-IJQC, volume = "52", number = "4", pages = "987--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cordero:1994:IPA, author = "N. A. Cordero and O. V. Gritsenko and A. Rubio and L. C. Balbas", title = "Ionization Potentials of Atoms Calculated with a Nonlocal Exchange and a Local Correlation Functional", journal = j-IJQC, volume = "52", number = "4", pages = "993--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Abashkin:1994:DFT, author = "Y. Abashkin and F. Mele and N. Russo and M. Toscano", title = "Density Functional Treatment of Water-Carbon Dioxide {van der Waals} Complex", journal = j-IJQC, volume = "52", number = "4", pages = "1011--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Broclawik:1994:ESM, author = "E. Broclawik and D. R. Salahub", title = "On the Electronic Structure of {MoO}: Spin-Polarized Density Functional Calculations of Spectroscopic Properties of Low-Lying Quintet, Triplet, and Septet States", journal = j-IJQC, volume = "52", number = "4", pages = "1017--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fabian:1994:AAL, author = "E. San Fabian and F. Moscardo and J. M. Perez-Jorda", title = "Applicability to Atoms of a Large Set of Correlation Energy Functionals", journal = j-IJQC, volume = "52", number = "4", pages = "1027--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bohr:1994:DFS, author = "F. Bohr and H. Chermette and M. F. Ruiz-Lopez", title = "A Density Functional Study of Pseudotetrahedral Metal-Nitrosyl Complexes", journal = j-IJQC, volume = "52", number = "4", pages = "1039--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Valiente:1994:IOE, author = "R. Valiente and J. A. Aramburu and M. T. Barriuso and M. Moreno", title = "An Insight into Optical and {EPR} Properties of {${\rm AgCl}^-$} and {${\rm AgF}^-$} Complexes Through {MS-X$\alpha$} and {SCCEH} Calculations", journal = j-IJQC, volume = "52", number = "4", pages = "1051--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Forni:1994:CHC, author = "A. Forni and G. Wiesenekker and E. J. Baerends and G. F. Tantardini", title = "The Chemisorption of Hydrogen on Cu(111): {A} Dynamical Study", journal = j-IJQC, volume = "52", number = "4", pages = "1067--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Boustani:1994:SLI, author = "I. Boustani", title = "Systematic {LSD} Investigations on Cationic Boron Clusters: {B0+n} $(n = {2-14})$", journal = j-IJQC, volume = "52", number = "4", pages = "1081--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hirao:1994:FPC, author = "M. Hirao and T. Uda", title = "First Principles Calculation of the Optical Properties and Stability of Hydrogenated Silicon Clusters", journal = j-IJQC, volume = "52", number = "4", pages = "1113--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Parrondo:1994:NPP, author = "R. M. Parrondo and P. Karafiloglou and E. S. Marcos", title = "Natural Polyelectron Population Analysis", journal = j-IJQC, volume = "52", number = "5", pages = "1127--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1994:ECS, author = "J. Wang and V. H. Smith", title = "Evaluation of Cross Sections for {X}-ray and High-Energy Electron Scattering from Molecular Systems", journal = j-IJQC, volume = "52", number = "5", pages = "1145--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nalewajski:1994:QMV, author = "R. F. Nalewajski and S. J. Formosinho and A. J. C. Varandas and J. Mrozek", title = "Quantum Mechanical Valence Study of a Bond-Breaking-Bond-Forming Process in Triatomic Systems", journal = j-IJQC, volume = "52", number = "5", pages = "1153--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kantorovich:1994:QCS, author = "L. Kantorovich and A. Stashans and E. Kotomin and P. W. M. Jacobs", title = "Quantum Chemical Simulations of Hole Self-Trapping in Semi-Ionic Crystals", journal = j-IJQC, volume = "52", number = "5", pages = "1177--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Telezhkin:1994:ITB, author = "V. A. Telezhkin and A. A. Rafalovich", title = "Improved Tight-Binding Method", journal = j-IJQC, volume = "52", number = "5", pages = "1199--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Christov:1994:TTK, author = "S. G. Christov", title = "Two Types of {Kramers} Rate Equations for Reactions in Condensed Media", journal = j-IJQC, volume = "52", number = "5", pages = "1219--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Aug 17 16:25:20 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ryde:1994:CCC, author = "U. Ryde", title = "The Coordination Chemistry of the Catalytic Zinc Ion in Alcohol Dehydrogenase Studied by Ab Initio Quantum Chemical Calculations", journal = j-IJQC, volume = "52", number = "5", pages = "1229--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hierse:1994:FSA, author = "W. Hierse and P. M. Oppeneer", title = "Fast and Stable Algorithm for the Analytical Computation of Two-Center {Coulomb} and Overlap Integrals over {Slater}-Type Orbitals", journal = j-IJQC, volume = "52", number = "6", pages = "1249--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zitnan:1994:LUB, author = "P. Zitnan", title = "Lower and Upper Bounds of the Energy Spectrum for Potentials with Multiminima", journal = j-IJQC, volume = "52", number = "6", pages = "1267--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nolting:1994:ERSa, author = "V. Nolting and W. S. Verwoerd", title = "Extrapolation of Real-Space Quantum Chemical Calculations from Finite-Size Super Cells to the Ideal Infinite System. {I}. Theory", journal = j-IJQC, volume = "52", number = "6", pages = "1273--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nolting:1994:ERSb, author = "V. Nolting and W. S. Verwoerd", title = "Extrapolation of Real-Space Quantum Chemical Calculations from Finite-Size Super Cells to the Ideal Infinite System. {II}. Application to One-Dimensional Polymers", journal = j-IJQC, volume = "52", number = "6", pages = "1287--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kibler:1994:GKC, author = "M. Kibler and L. G. Mardoyan and G. S. Pogosyan", title = "On a Generalized {Kepler--Coulomb} System: Interbasis Expansions", journal = j-IJQC, volume = "52", number = "6", pages = "1301--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sengupta:1994:RTH, author = "D. Sengupta and A. K. Chandra", title = "Role of Tunneling of Hydrogen in Photoenolization of a Ketone", journal = j-IJQC, volume = "52", number = "6", pages = "1317--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Marquez:1994:SPP, author = "A. Marquez and M. J. Capitan and J. A. Odriozola and J. Fernandez Sanz", title = "Spectroscopic Properties and Potential Energy Curves of Some Low-Lying Electronic States of {AlO}, {AlO0}+, {LaO}, and {LaO0}+: An Ab Initio {CASSCF} Study", journal = j-IJQC, volume = "52", number = "6", pages = "1329--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Takeuchi:1994:XRS, author = "H. Takeuchi and M. Nakagawa and T. Saito and T. Egawa", title = "{X}-Ray Scattering by Water Molecules Studied by Using Synchrotron Radiation", journal = j-IJQC, volume = "52", number = "6", pages = "1339--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Delchev:1994:SDF, author = "Y. I. Delchev and R. L. Pavlov and K. A. Pavlova and L. P. Marinova", title = "A Semiclassical Density Functional Evaluation of the Smoothly Varying Part of the {Hartree--Fock} Binding Energy in Atoms", journal = j-IJQC, volume = "52", number = "6", pages = "1349--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Meyer:1994:CLI, author = "J. Meyer", title = "Construction of Linearly Independent Relativistic Symmetry Orbitals for Finite Double-Point Groups Including Time Reversal Symmetry", journal = j-IJQC, volume = "52", number = "6", pages = "1369--??", year = "1994", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lopez-Bonilla:1995:HTM, author = "J. L. L{\'o}pez-Bonilla and J. Morales and M. A. Rosales", title = "Hypervirial Theorem and Matrix Elements for the {Coulomb} Potential", journal = j-IJQC, volume = "53", number = "1", pages = "3--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Frolov:1995:BST, author = "A. M. Frolov and V. H. Smith", title = "On Bound States in Two-Body Systems", journal = j-IJQC, volume = "53", number = "1", pages = "9--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nunez:1995:CEV, author = "M. A. Nu{\~n}ez", title = "Computation of Expectation Values with {Dirichlet} One-Dimensional Wave Functions", journal = j-IJQC, volume = "53", number = "1", pages = "15--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nunez:1995:GCA, author = "M. A. Nu{\~n}ez", title = "General Criteria for Assessing the Accuracy of Approximate Wave Functions and Their Densities", journal = j-IJQC, volume = "53", number = "1", pages = "27--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Datta:1995:DAD, author = "S. N. Datta and B. Mallik", title = "Determination of the Acid Dissociation Constants of $p$-Benzohydroquinone by the {INDO} Method", journal = j-IJQC, volume = "53", number = "1", pages = "37--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Wojcik:1995:TSL, author = "M. J. Wojcik and G. J. Mains and J. P. Devlin", title = "Theoretical Study of {[Li(H$_2$O)$_n$]$^+$} and {[K(H$_2$O)$_n$]$^+$} ($n = 1\ldots{}4$)", journal = j-IJQC, volume = "53", number = "1", pages = "49--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chrysos:1995:SAG, author = "M. Chrysos and M. E. Alikhani and M. Jacon", title = "On the Stability of the Autodissociative Ground Electronic State of {BeH}$^{2+}$", journal = j-IJQC, volume = "53", number = "1", pages = "57--65", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Vail:1995:ESC, author = "J. M. Vail and B. K. Rao", title = "Electronic Structure of Crystals: Embedded Quantum Cluster with Overlap", journal = j-IJQC, volume = "53", number = "1", pages = "67--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Wu:1995:DFS, author = "J. Z. Wu and B. Goodman", title = "Distortion of the {Fermi} Surface of an Anisotropic Two-Dimensional {Fermi} Gas", journal = j-IJQC, volume = "53", number = "1", pages = "77--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nour:1995:BSS, author = "S. Nour and H. Chermette", title = "Band Structure of Solids from Clusters {SCF} Potentials", journal = j-IJQC, volume = "53", number = "1", pages = "83--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Brandas:1995:FLS, author = "E. J. Br{\"{a}}ndas and C. A. Chatzidimitriou-Dreismann", title = "Fundamentals, Logical Structure, and Unification of Natural Sciences", journal = j-IJQC, volume = "53", number = "1", pages = "95--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lowdin:1995:FLC, author = "P.-O. L{\"o}wdin", title = "On Fundamentals, Logic, and the Connection Between the Natural Sciences", journal = j-IJQC, volume = "53", number = "1", pages = "97--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Prigogine:1995:WIF, author = "I. Prigogine", title = "Why Irreversibility? The Formulation of Classical and Quantum Mechanics for Nonintegrable Systems", journal = j-IJQC, volume = "53", number = "1", pages = "105--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fukui:1995:UNH, author = "K. Fukui", title = "The Uniqueness of Nature and Human Beings", journal = j-IJQC, volume = "53", number = "1", pages = "119--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kornberg:1995:ULC, author = "A. Kornberg", title = "Understanding Life as Chemistry", journal = j-IJQC, volume = "53", number = "1", pages = "125--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Windt:1995:ECH, author = "L. De Windt and D. W. M. Hoffmann and L. Pisani and E. Clementi", title = "Extension of the {Coulomb}-Hole-{Hartree--Fock} Theory to Molecules", journal = j-IJQC, volume = "53", number = "2", pages = "131--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kozlowski:1995:OEP, author = "P. M. Kozlowski and E. R. Davidson", title = "One-Electron Properties of Molecules Calculated Using Second-Order Multireference Perturbation Theory", journal = j-IJQC, volume = "53", number = "2", pages = "149--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Dahl:1995:DKP, author = "J. P. Dahl and T. J{\o}rgensen", title = "On the {Dirac--Kepler} Problem: The {Johnson--Lippmann} Operator, Supersymmetry, and Normal-Mode Representations", journal = j-IJQC, volume = "53", number = "2", pages = "161--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kadolkar:1995:CIS, author = "C. Kadolkar and C. R. Sarma and S. Rettrup", title = "Configuration Interaction Studies Using Biorthogonal Approach to {VB} Basis", journal = j-IJQC, volume = "53", number = "2", pages = "183--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Hall:1995:DLL, author = "G. G. Hall and D. Rees", title = "A Discrete Look at Localization", journal = j-IJQC, volume = "53", number = "2", pages = "189--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Masik:1995:AQDa, author = "J. M{\'a}{\v{s}}ik and I. Hubac and P. Mach", title = "Applicability of Quasi-degenerate Many-Body Perturbation Theory to Quasi-degenerate Electronic States: The {H$_4$} Model Revisited", journal = j-IJQC, volume = "53", number = "2", pages = "207--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Stener:1995:ALD, author = "M. Stener and A. Lisini and P. Decleva", title = "Accurate Local Density Photoionization Cross Sections by {LCAO} {Stieltjes} Imaging Approach", journal = j-IJQC, volume = "53", number = "2", pages = "229--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Gineityte:1995:IHE, author = "V. Gineityte", title = "Interpretation of the High-Energy Band Within the Photoelectron Spectra of Alkanes Both in Terms of Appropriate Orbitals and on the Basis of Chemical Structure", journal = j-IJQC, volume = "53", number = "2", pages = "245--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Panas:1995:PET, author = "Itai Panas", title = "Practical Expressions for the Two-Center Multipole Expansion of $r \pm 1_{12}$", journal = j-IJQC, volume = "53", number = "3", pages = "255--263", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Olah:1995:KAP, author = "K. Ol{\'a}h and J. B{\'o}diss", title = "Kinetics and Atom-Photon Interactions", journal = j-IJQC, volume = "53", number = "3", pages = "265--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ghose:1995:SRE, author = "K. B. Ghose", title = "Stationary Response with Exponential Transformation: {A} Perturbative Analysis for Molecular Static Properties", journal = j-IJQC, volume = "53", number = "3", pages = "275--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Xu:1995:TAC, author = "Z. Xu and J. Yan", title = "A Theoretical Approach to the Complexation and Decomplexation Processes in the Reaction {C$_{60}$} $+$ {He} $\rightleftharpoons$ ({He}@{C}$_{60}$)", journal = j-IJQC, volume = "53", number = "3", pages = "287--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Masik:1995:AQDb, author = "J. M{\'a}{\v{s}}ik and I. Hubac and P. Mach", title = "Applicability of Quasi-degenerate Many-Body Perturbation Theory of the Ground State of the {F}$_2$ Molecule", journal = j-IJQC, volume = "53", number = "3", pages = "297--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cook:1995:ECP, author = "D. B. Cook", title = "Effective Core Potentials and the Structures of Metallocenes", journal = j-IJQC, volume = "53", number = "3", pages = "309--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lagowski:1995:ISS, author = "J. B. Lagowski and R. Jaeger", title = "Ab Initio Study of the Structures of Polythionylphosphazene Molecular Mimics with {H}, {Cl}, and {CH}$_3$ Side Groups: {3-21G}$^*$ and {6-31G}$^*$ Basis Sets Comparison", journal = j-IJQC, volume = "53", number = "3", pages = "321--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jacchieri:1995:CST, author = "S. G. Jacchieri and A. S. Ito", title = "Characterization of Structural Transitions from Aqueous Solution to a Lipid Phase for $\alpha$-{MSH}", journal = j-IJQC, volume = "53", number = "3", pages = "335--341", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Brewster:1995:IIT, author = "M. E. Brewster and M.-J. Huang and E. Pop and N. Bodor", title = "Isomeric Interconversions in Tamoxifen and Related Compounds: An {AM1} Study", journal = j-IJQC, volume = "53", number = "3", pages = "343--??", day = "5", month = feb, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Apr 24 09:19:23 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Piris:1995:BAM, author = "M. Piris and R. Cruz", title = "A {BCS} Approach to Molecular Correlation", journal = j-IJQC, volume = "53", number = "4", pages = "353--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Patra:1995:SCP, author = "S. M. Patra and R. K. Mishra", title = "Splitting of the Characteristic Polynomial {(CP)} Using a Computational Technique to Obtain the Factors of the Mirror Plane and Two, Three-, and $n$-Fold Symmetric Graph", journal = j-IJQC, volume = "53", number = "4", pages = "361--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Arimoto:1995:SACa, author = "S. Arimoto and K. Fukui and K. F. Taylor and P. G. Mezey", title = "Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. {I}", journal = j-IJQC, volume = "53", number = "4", pages = "375--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Arimoto:1995:SACb, author = "S. Arimoto and K. Fukui and K. F. Taylor and P. G. Mezey", title = "Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. {II}", journal = j-IJQC, volume = "53", number = "4", pages = "387--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kar:1995:TTC, author = "T. Kar and K. Jug", title = "Is There any Three-Center {CBC} Bond in {1,5-C$_2$B$_3$H$_5$} and {1,5-C$_2$B$_3$H$_3$}?", journal = j-IJQC, volume = "53", number = "4", pages = "407--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lohr:1995:DMH, author = "L. L. Lohr and S. M. Blinder", title = "Deltafunction Model for the Helium Dimer", journal = j-IJQC, volume = "53", number = "4", pages = "413--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Carsky:1995:CGGa, author = "P. Carsky and V. Hrouda and J. Michl", title = "Cubic-Grid {Gaussian} Basis Sets for Electron Scattering Calculations. {I}. Definition and Construction", journal = j-IJQC, volume = "53", number = "4", pages = "419--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Carsky:1995:CGGb, author = "P. Carsky and V. Hrouda and J. Michl", title = "Cubic-Grid {Gaussian} Basis Sets for Electron Scattering Calculations. {II}. Matrix Elements", journal = j-IJQC, volume = "53", number = "4", pages = "431--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Carsky:1995:CGGc, author = "P. Carsky and V. Hrouda and J. Michl and D. Antic", title = "Cubic-Grid {Gaussian} Basis Sets for Electron Scattering Calculations. {III}. Effect of Basis-Set Translation and Size on the Calculated Cross Section", journal = j-IJQC, volume = "53", number = "4", pages = "437--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Takahashi:1995:PEG, author = "M. Takahashi and P. Bracken and J. {\v{C}}{\'\i}{\v{z}}ek and J. Paldus", title = "Perturbation Expansion of the Ground-State Energy for the One-Dimensional Cyclic {Hubbard} System in the {H{\"u}ckel} Limit", journal = j-IJQC, volume = "53", number = "5", pages = "457--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bracken:1995:ISC, author = "P. Bracken and J. {\v{C}}{\'\i}{\v{z}}ek", title = "Investigation of the {$^1{\rm E}^-_{2g}$} States in Cyclic Polyenes", journal = j-IJQC, volume = "53", number = "5", pages = "467--471", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Simos:1995:PCP, author = "T. E. Simos", title = "Predictor-Corrector Phase-Fitted Methods for {$Y^{11} = F(X,Y)$} and an Application to the {Schr{\"o}dinger} Equation", journal = j-IJQC, volume = "53", number = "5", pages = "473--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ferenczy:1995:AEE, author = "G. G. Ferenczy", title = "Approximate Energy-Evaluating Schemes for a System of Weakly Overlapping Group Functions", journal = j-IJQC, volume = "53", number = "5", pages = "485--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kibler:1995:CEA, author = "M. Kibler and Y. Smirnov", title = "{Coulomb} Energy Averaged over the nl$^{N}$-Atomic States with a Definite Spin", journal = j-IJQC, volume = "53", number = "5", pages = "495--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jankowski:1995:MSS, author = "K. Jankowski and K. Kowalski and P. Jankowski", title = "Multiple Solutions of the Single-Reference Coupled-Cluster Equations. {II}. Alternative Reference States", journal = j-IJQC, volume = "53", number = "5", pages = "501--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Neymeyr:1995:NDDa, author = "K. Neymeyr and F. F. Seelig", title = "``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. {I}. On the Justification of the Neglect of Diatomic Differential Overlap Approximation", journal = j-IJQC, volume = "53", number = "5", pages = "515--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Neymeyr:1995:NDDb, author = "K. Neymeyr and F. F. Seelig", title = "``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. {II}. {A} Polynomial Expansion for {$\Delta^{-1/2}$} in Terms of {Legendre} and {Chebyshev} Polynomials", journal = j-IJQC, volume = "53", number = "5", pages = "519--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, xxnote = "Check pages??", } @Article{Neymeyr:1995:NDDc, author = "K. Neymeyr and K. Engel", title = "``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. {III}. on the Spectrum of the Overlap Matrix for Diatomic Molecules over Locally Orthogonalized Basis Functions", journal = j-IJQC, volume = "53", number = "5", pages = "519--535", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", xxnote = "Check pages??", } @Article{Neymeyr:1995:NDDd, author = "K. Neymeyr", title = "``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. {IV}. An Examination of the Justification of the Neglect of Diatomic Differential Overlap {(NDDO)} Approximation", journal = j-IJQC, volume = "53", number = "5", pages = "541--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Neymeyr:1995:NDDe, author = "K. Neymeyr", title = "``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. {V}. {A} Calculus of Error Concerning the Justification of the Neglect of Diatomic Differential Overlap {(NDDO)} Approximation", journal = j-IJQC, volume = "53", number = "5", pages = "553--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Roeth:1995:AAC, author = "M. Roeth and F. Gasser and C. Tavard", title = "Asymmetries and Anisotropies in the {Compton} Scattering from the Hydrogen Molecule", journal = j-IJQC, volume = "53", number = "5", pages = "569--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kleindienst:1995:AIH, author = "H. Kleindienst and G. Buesse and A. Luechow", title = "Atomic Integrals in {Hylleraas-CI} Calculations with Double-Linked Correlation Terms", journal = j-IJQC, volume = "53", number = "5", pages = "575--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Zakrzewski:1995:SAT, author = "V. G. Zakrzewski and J. V. Ortiz", title = "Semidirect Algorithms for Third-Order Electron Propagator Calculations", journal = j-IJQC, volume = "53", number = "6", pages = "583--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Sahni:1995:DRA, author = "V. Sahni", title = "Derivation and Reinterpretation of Approximations in {Schr{\"o}dinger} and {Kohn--Sham} Theory via a Hierarchy Within the Work Formalism", journal = j-IJQC, volume = "53", number = "6", pages = "591--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Sadlej:1995:ISG, author = "J. Sadlej and W. D. Edwards", title = "Ab Initio Study of the Ground and First Excited State of {LiAr}", journal = j-IJQC, volume = "53", number = "6", pages = "607--615", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chaka:1995:SIM, author = "A. M. Chaka", title = "A Semiempirical Investigation of the Mechanisms for the Alkylation of Arylamines", journal = j-IJQC, volume = "53", number = "6", pages = "617--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ho:1995:MDA, author = "M. Ho and R. P. Sagar and H. Schmider and D. F. Weaver", title = "Measures of Distance for Atomic Charge and Momentum Densities and Their Relationship to Physical Properties", journal = j-IJQC, volume = "53", number = "6", pages = "627--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schmidt:1995:SCM, author = "P. P. Schmidt", title = "Self-Consistent Methods for the Treatment of Low-lying Molecular Vibrations", journal = j-IJQC, volume = "53", number = "6", pages = "635--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schmidt:1995:EMEa, author = "P. P. Schmidt", title = "The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Functional {Taylor} Series Vibrations", journal = j-IJQC, volume = "53", number = "6", pages = "651--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schmidt:1995:EMEb, author = "P. P. Schmidt", title = "The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Optimized Expansions and Quadratures", journal = j-IJQC, volume = "53", number = "6", pages = "663--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cruz:1995:VCH, author = "S. A. Cruz and E. Ley-Koo and J. L. Marin and A. Taylor-Armitage", title = "Variational Calculations for the Hydrogen Atom Confined in Spaces with Paraboloidal and Spheroidal Boundaries", journal = j-IJQC, volume = "54", number = "1", pages = "3--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Pathak:1995:EDW, author = "R. K. Pathak and K. Bhattacharyya", title = "Eigenstates of Double Wells at Varying Well Depths", journal = j-IJQC, volume = "54", number = "1", pages = "13--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Palting:1995:WSC, author = "P. Palting", title = "On Weak and Strong Conjugacy in the Antisymmetry Principle", journal = j-IJQC, volume = "54", number = "1", pages = "19--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bochicchio:1995:MES, author = "R. C. Bochicchio and H. Grinberg", title = "On Master Equations, Spectral Resolutions, and Self-Energy Fields in Propagator Theories for Quantum Open Systems", journal = j-IJQC, volume = "54", number = "1", pages = "27--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Su:1995:SBS, author = "Y.-N. Su and S.-Y. Chu", title = "Structure and Bonding Study of the {P}$_2$ $+$ {P}$^+_2$ System", journal = j-IJQC, volume = "54", number = "1", pages = "43--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nakajima:1995:PSI, author = "Y. Nakajima and Y. Sakagishi and M. Shiibashi and Y. Suzuki and H. Kato", title = "A {PM3} Study on Intrinsic Decarboxylation Process of Methyl-Ethyl-$\alpha$-Pyridylacetic Acid", journal = j-IJQC, volume = "54", number = "1", pages = "51--59", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Zicovich-Wilson:1995:AMC, author = "C. Zicovich-Wilson and W. Jask{\'o}lski and J. Planelles", title = "Atoms and Molecules in Cavities: {A} Method for Study of Spatial Confinement Effects", journal = j-IJQC, volume = "54", number = "1", pages = "61--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Teunissen:1995:LBS, author = "E. H. Teunissen and A. J. Jansen", title = "Large Basis Sets and Geometry Optimizations in Embedded Cluster Calculations", journal = j-IJQC, volume = "54", number = "1", pages = "73--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schlegel:1995:TBC, author = "H. B. Schlegel and M. J. Frisch", title = "Transformation Between {Cartesian} and Pure Spherical Harmonic {Gaussians}", journal = j-IJQC, volume = "54", number = "2", pages = "83--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Liu:1995:NBT, author = "H.-L. Liu and N.-Y. Chen and J. J. Ladik and P. Otto", title = "A New Boundary Treatment: {HF} Surface Potential Model Applied to Solid-State Cluster Calculations", journal = j-IJQC, volume = "54", number = "2", pages = "89--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Polasek:1995:QCS, author = "M. Polasek and R. Zahradnik", title = "A Quantum Chemical Study of Small Beryllium Hydrides and Their Radical Anions", journal = j-IJQC, volume = "54", number = "2", pages = "93--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ponec:1995:NPA, author = "R. Ponec and R. C. Bochicchio", title = "Nonlinear Population Analysis From Geminal Expansion of Pair Densities", journal = j-IJQC, volume = "54", number = "2", pages = "99--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Aquino:1995:AEE, author = "N. A. Aquino", title = "Accurate Energy Eigenvalues for Enclosed Hydrogen Atom Within Spherical Impenetrable Boxes", journal = j-IJQC, volume = "54", number = "2", pages = "107--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Raja:1995:CSH, author = "A. V. Raja and J. B. Lagowski", title = "Conformational Study of Halogen- and Hydrogen-Substituted Polythionylphosphazenes Using Density Functional Theory Method", journal = j-IJQC, volume = "54", number = "2", pages = "117--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Calamante:1995:PAE, author = "F. Calamante and H. Grinberg", title = "{Pad{\'e}} Approximants to the Evolution Operator Through the {Lippmann Schwinger} Variational Principle", journal = j-IJQC, volume = "54", number = "3", pages = "137--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Hertwig:1995:IMA, author = "R. H. Hertwig and M. C. Holthausen and W. Koch and Z. B. Maksic", title = "Ab Initio {MO} and Approximate Density Functional Theory Studies on the Lowest Singlet and Triplet States of $s$- and $as$-Indacene", journal = j-IJQC, volume = "54", number = "3", pages = "147--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jursic:1995:TICa, author = "B. S. Jursic and Z. Zdravkovski", title = "Theoretical Investigation of {\em cis\/}- and {\em trans\/}-Nitric Oxide Dimers with Ab Initio and Density Functional {Gaussian}-Type Orbital Approach", journal = j-IJQC, volume = "54", number = "3", pages = "161--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Mitani:1995:ESL, author = "M. Mitani and Y. Aoki and A. Imamura", title = "Electronic Structures of Large, Extended, Nonperiodic Systems by Using the Elongation Method: Model Calculations for the Cluster Series of a Polymer and the Molecular Stacking on a Surface", journal = j-IJQC, volume = "54", number = "3", pages = "167--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1995:DSIa, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "54", number = "4", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Guseinov:1995:UTT, author = "I. I. Guseinov and R. F. Yassen", title = "Unified Treatment of Two-Center {Coulomb}, Hybrid, and Exchange Integrals over {Slater}-Type Orbitals", journal = j-IJQC, volume = "54", number = "4", pages = "197--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cassam-Chenai:1995:ERD, author = "P. Cassam-Chenai", title = "Ensemble Representable Densities for Atoms and Molecules. {I}. General Theory", journal = j-IJQC, volume = "54", number = "4", pages = "201--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Coleman:1995:PDS, author = "A. J. Coleman and E. P. Yukalova and V. I. Yukalov", title = "Pairon Distributions and the Spectra of Reduced {Hamiltonians}", journal = j-IJQC, volume = "54", number = "4", pages = "211--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Packer:1995:ADL, author = "M. J. Packer and B. T. Pickup", title = "An Analysis of Dynamic Linear Response Properties at {RPA} Level", journal = j-IJQC, volume = "54", number = "4", pages = "223--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Igawa:1995:MCM, author = "A. Igawa", title = "A Method of Calculation of the Matrix Elements Between the Spin-Projected Nonorthogonal {Slater} Determinants", journal = j-IJQC, volume = "54", number = "4", pages = "235--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Luo:1995:CTR, author = "L. Luo", title = "{Conformation-Transitional} Rate in Protein Folding", journal = j-IJQC, volume = "54", number = "4", pages = "243--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bu:1995:TSI, author = "Y. Bu and Y. Zhang and L. Qiu", title = "Theoretical Studies on the Inner-Sphere Reorganization Energies for the Self-Exchange Reactions of Gas-Phase Diatomic Molecules {HA} ({A} = {Mg}, {Al}, {Si}, {P}, {S}, {Cl})", journal = j-IJQC, volume = "54", number = "4", pages = "249--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Koga:1995:NHF, author = "T. Koga and S. Watanabe and A. J. Thakkar", title = "Numerical {Hartree--Fock} Results for Atoms {Cs} Through {Lr}", journal = j-IJQC, volume = "54", number = "4", pages = "261--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cao:1995:BSS, author = "Y. Cao and L. Chen and B. Chen and J. Fen and W. Chen and Y-K Pan", title = "Band Structure Studies on Crystalline {C$_{60}$}, {Ca$_3$C$_{60}$}, and {Ca$_5$C$_{60}$}", journal = j-IJQC, volume = "54", number = "4", pages = "265--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Mallik:1995:SQC, author = "B. Mallik and S. N. Datta", title = "Semiempirical Quantum Chemical Treatment of the Standard Reduction Potentials of Quinone and Plastoquinone in Water", journal = j-IJQC, volume = "54", number = "4", pages = "271--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1995:DSIb, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "54", number = "5", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bian:1995:TCD, author = "W. Bian and C. Deng", title = "Theoretical and Computational Developments", journal = j-IJQC, volume = "54", number = "5", pages = "273--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhang:1995:PDE, author = "Z. Zhang and L. Adamowicz", title = "Properties, Dynamics, and Electronic Structure of Atoms and Molecules", journal = j-IJQC, volume = "54", number = "5", pages = "281--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1995:SMM, author = "Y. M. Li and H. M. Xiao", title = "Studies on the Mechanism of {Mannich} Reaction Involving Iminium Salt as Potential {Mannich} Reagent. {III}. Furan as Pseudo Acid Component", journal = j-IJQC, volume = "54", number = "5", pages = "293--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ju:1995:ECN, author = "G.-Z. Ju and F. B. C. Machado and E. R. Davidson", title = "On Electron Correlation in {NaCl$_2$}", journal = j-IJQC, volume = "54", number = "5", pages = "299--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fernandez-Serra:1995:GSS, author = "P. Fernandez-Serra and V. Botella and Y. G. Smeyers and A. Galano and G. Delgado-Barrio", title = "Ground-State and Some Excited States of {Li$_2$} by the Half-Projected {Hartree--Fock} Method", journal = j-IJQC, volume = "54", number = "5", pages = "305--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fang:1995:HBE, author = "J.-Y. Fang and C. Thomson", title = "Hydrogen-Bonding Effects, Electrostatic Potential, and the Antitumor Activity of Flavone Acetic Acid and Related Compounds. {I}. Ab Initio Studies on the First Stable Conformations", journal = j-IJQC, volume = "54", number = "5", pages = "313--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Haken:1995:PAQ, author = "H. Haken and H. C. Wolf and E. J. Br{\"{a}}ndas", title = "The Physics of Atoms and Quanta", journal = j-IJQC, volume = "54", number = "5", pages = "325--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIc, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "54", number = "6", pages = "VII", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:VTC, author = "Anonymous", title = "Volume Table of Contents", journal = j-IJQC, volume = "54", number = "6", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Khait:1995:SSP, author = "Yu G. Khait and A. I. Panin and A. S. Averyanov", title = "Search for Stationary Points of Arbitrary Index by Augmented {Hessian} Method", journal = j-IJQC, volume = "54", number = "6", pages = "329--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Sat Aug 17 16:23:50 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sarkar:1995:ESQ, author = "P. Sarkar and S. P. Bhattacharyya", title = "The Effects of Static Quartic Anharmonicity on the Quantum Dynamics of a Linear Oscillator with Time-Dependent Harmonic Frequency: Perturbative Analysis and Numerical Calculations", journal = j-IJQC, volume = "54", number = "6", pages = "337--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rees:1995:LFC, author = "D. Rees and G. G. Hall", title = "Localized Functions on a Circle", journal = j-IJQC, volume = "54", number = "6", pages = "351--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rees:1995:LPA, author = "D. Rees and G. G. Hall", title = "Localized Planar Atomic Hybrids", journal = j-IJQC, volume = "54", number = "6", pages = "361--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jurimae:1995:SSH, author = "T. Jurimae and M. Strandberg and M. Karelson and J-L Calais", title = "A Semiempirical Study of Heterocycle Oligomers and Polymers in Different Dielectric Media", journal = j-IJQC, volume = "54", number = "6", pages = "369--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nogueira:1995:EFG, author = "S. R. Nogueira and D. Guenzburger", title = "Electric-Field Gradients and Magnetic Hyperfine Parameters of Square-Pyramidal {(M(CN)$_5$)$^{3-}$} ({M} = {Co}, {Rh}, and {Ir}) Complexes", journal = j-IJQC, volume = "54", number = "6", pages = "381--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:VTP, author = "Anonymous", title = "Volume Title Page", journal = j-IJQC, volume = "54", number = "6", pages = "393--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSId, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "55", number = "1", pages = "I", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Broeckhove:1995:DNE, author = "J. Broeckhove and W. Keutgens and L. Lathouwers and P. {van Leuven}", title = "On the Definition of Nonadiabatic Effects in Curve-Crossing Problems", journal = j-IJQC, volume = "55", number = "1", pages = "3--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Maslov:1995:CME, author = "I. V. Maslov and H. H. H. Homeier and E. O. Steinborn", title = "Calculation of Multicenter Electron Repulsion Integrals in {Slater}-Type Basis Sets Using the {S}-Separation Method", journal = j-IJQC, volume = "55", number = "1", pages = "9--22", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Knuts:1995:SOC, author = "S. Knuts and B. F. Minaev and O. Vahtras and H. Agren", title = "Spin-Orbit Coupling in the Intersystem Crossing of the Ring-Opened Oxirane Biradical", journal = j-IJQC, volume = "55", number = "1", pages = "23--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Teng:1995:TPS, author = "Q. Teng and J. Feng and C. Sun and M. C. Zerner", title = "Theoretical Predictions of the Structures and Electronic Spectra of {${\rm C}_{60}{\rm NH}^+_2$} with Comparisons with the Isoelectronic Molecules {C$_{60}$O} and {C$_{60}$CH$_2$}", journal = j-IJQC, volume = "55", number = "1", pages = "35--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1995:PCH, author = "Y. Wang and C. Deng", title = "{PHGLF} Calculations of Heliumlike Three-Body Systems", journal = j-IJQC, volume = "55", number = "1", pages = "47--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kumar:1995:HDC, author = "A. Kumar and C. G. Mohan and P. C. Mishra", title = "Hybridization Displacement Charge in Molecules and Its Effects on Electrostatic Potentials and Fields", journal = j-IJQC, volume = "55", number = "1", pages = "53--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nandel:1995:CSA, author = "F. S. Nandel and A. Ahluwalia and A. Kaur", title = "Conformational Structure of the Amphipathic Peptide Insecticide {L-KALA}", journal = j-IJQC, volume = "55", number = "1", pages = "61--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Roychoudhury:1995:CSC, author = "M. Roychoudhury and D. Kumar", title = "A Comparative Study of Crystal Packing vs. Conformational Energy of {N-Acetyl-2,3-Didehydroproline}", journal = j-IJQC, volume = "55", number = "1", pages = "71--??", day = "5", month = jul, year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIe, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "55", number = "2", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1995:HDE, author = "P.-O. L{\"o}wdin", title = "The Historical Development of the Electron Correlation Problem", journal = j-IJQC, volume = "55", number = "2", pages = "77--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kirtman:1995:LQC, author = "B. Kirtman", title = "Local Quantum Chemistry: The Local Space Approximation for {M{\o}ller--Plesset} Perturbation Theory", journal = j-IJQC, volume = "55", number = "2", pages = "103--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Surjan:1995:ICB, author = "P. R. Surjan", title = "The Interaction of Chemical Bonds. {IV}. Interbond Charge Transfer by a Coupled-Cluster-Type Formalism", journal = j-IJQC, volume = "55", number = "2", pages = "109--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zaitsevskii:1995:SOI, author = "A. Zaitsevskii and J.-P. Malrieu", title = "Second-Order Intermediate {Hamiltonian} Method: Pilot Applications to Vertical Excitations in $p$-Electron Systems", journal = j-IJQC, volume = "55", number = "2", pages = "117--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hughes:1995:CCM, author = "S. R. Hughes and U. Kaldor", title = "The Coupled-Cluster Method in High Sectors of the {Fock} Space", journal = j-IJQC, volume = "55", number = "2", pages = "127--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Piecuch:1995:CCA, author = "P. Piecuch and R. Tobola and J. Paldus", title = "Coupled-Cluster Approaches with an Approximate Account of Triply and Quadruply Excited Clusters: Implementation of the Orthogonally Spin-Adapted {CCD} + {ST(CCD),CCSD} + {T(CCSD)}, and {ACPQ} + {ST(ACPQ)} Formalisms", journal = j-IJQC, volume = "55", number = "2", pages = "133--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gdanitz:1995:FMR, author = "R. J. Gdanitz and R. Rohse", title = "A Formulation of Multiple-Reference {CI} with Terms Linear in the Interelectronic Distances. {II}. An Alternative {Ansatz}", journal = j-IJQC, volume = "55", number = "2", pages = "147--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Szalay:1995:AED, author = "P. G. Szalay", title = "Analytic Energy Derivatives for Coupled-Cluster Methods Describing Excited States: General Formulas and Comparison of Computational Costs", journal = j-IJQC, volume = "55", number = "2", pages = "151--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Scuseria:1995:CBB, author = "G. E. Scuseria", title = "On the Connections Between {Brueckner}-Coupled-Cluster, Density-Dependent {Hartree--Fock}, and Density Functional Theory", journal = j-IJQC, volume = "55", number = "2", pages = "165--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Maroulis:1995:EPC, author = "G. Maroulis", title = "Evaluating the Performance of Correlated Methods in Molecular Property Calculations: Pattern Recognition and Clustering in Spaces of Theoretical Descriptions", journal = j-IJQC, volume = "55", number = "2", pages = "173--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bishop:1995:MCC, author = "R. F. Bishop and Y. Xian and C. Zeng", title = "A Microscopic Coupled-Cluster Treatment of Electronic Correlations in {Hubbard} Models", journal = j-IJQC, volume = "55", number = "2", pages = "181--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Neogrady:1995:SAR, author = "P. Neogrady and M. Urban", title = "Spin-Adapted Restricted {Hartree--Fock} Reference Coupled-Cluster Theory for Open Shell Systems: Noniterative Triples for Noncanonical Orbitals", journal = j-IJQC, volume = "55", number = "2", pages = "187--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jankowski:1995:PVU, author = "K. Jankowski and I. Grabowski", title = "Performance of Valence-Universal Multireference Coupled-Cluster Theory for Quasi-Degenerate States: The {H$_8$} and {DZP} {H$_4$} Models", journal = j-IJQC, volume = "55", number = "2", pages = "205--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Malli:1995:ICR, author = "G. L. Malli and J. Styszynski and A. B. F. Da Silva", title = "Ab Initio Calculations of Relativistic and Electron Correlation Effects in Polyatomics Using the Universal {Gaussian} Basis Set: {XeF$_2$}", journal = j-IJQC, volume = "55", number = "3", pages = "213--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Styszynski:1995:ECR, author = "J. Styszynski and G. L. Malli", title = "Electron Correlation and Relativistic Effects in Xenon Tetrafluoride", journal = j-IJQC, volume = "55", number = "3", pages = "227--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kaplan:1995:NIR, author = "I. G. Kaplan and R. Santamaria and O. Novaro", title = "Nonadditive Interactions and the Relative Stability of Neutral and Anionic Silver Clusters", journal = j-IJQC, volume = "55", number = "3", pages = "237--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kozlowski:1995:ENC, author = "P. M. Kozlowski and L. Adamowicz", title = "Effective Nonadiabatic Calculations on the Ground State of the {HD}$^+$ Molecule", journal = j-IJQC, volume = "55", number = "3", pages = "245--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Salazar:1995:ICS, author = "M. C. Salazar and A. De Castro and J. L. Paz and G. H. F. Diercksen and A. J. Hernadez", title = "Ab Initio Conformational Study of the {CO} \ldots{} {H$_2$} {Van der Waals} Dimer", journal = j-IJQC, volume = "55", number = "3", pages = "251--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bittererova:1995:ICS, author = "M. Bittererova and H. Lischka and S. Biskupic", title = "Ab Initio Calculation of Stationary Points for the Ground and the First Excited State of {HCO}", journal = j-IJQC, volume = "55", number = "3", pages = "261--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jankowski:1995:AVU, author = "K. Jankowski and P. Malinowski", title = "Application of the Valence-Universal Coupled-Cluster Method Based on Various Model Spaces to {1S} States of Be", journal = j-IJQC, volume = "55", number = "3", pages = "269--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Evangelisti:1995:CAS, author = "S. Evangelisti and G. L. Bendazzoli and L. Gagliardi", title = "Complete Active-Space Configuration Interaction with Optimized Orbitals: Application to {Li$_2$}", journal = j-IJQC, volume = "55", number = "3", pages = "277--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lisini:1995:QCA, author = "A. Lisini and P. Decleva", title = "The {QDPT} {CI} Approach for Excitation and Ionization Spectra: {A} Test on the {CO} Molecule", journal = j-IJQC, volume = "55", number = "3", pages = "281--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pal:1995:ECE, author = "S. Pal and K. B. Ghose and H.-D. Meyer", title = "Electron Correlation Effects in Target Molecule in Low-Energy {$e^- + {\rm N}_2$} Scattering", journal = j-IJQC, volume = "55", number = "3", pages = "291--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIf, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "55", number = "4", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Babic:1995:REF, author = "D. Babi{\'c} and N. Trinajsti{\'c}", title = "Resonance Energies of Fullerenes with $4$-Membered Rings", journal = j-IJQC, volume = "55", number = "4", pages = "309--314", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cundari:1995:ECP, author = "T. R. Cundari and Y. Li", title = "Effective Core Potential Modeling of Group {IVA}-Group {IVB} Chemical Vapor Deposition", journal = j-IJQC, volume = "55", number = "4", pages = "315--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bu:1995:ISR, author = "Y. Bu and Z. Cao and Z. Yang", title = "The Inner-Sphere Reorganization Energies for {AH$_2$ $+$ AH$_2$$^{+(-)}$} ({A} $=$ {Al}, {Si}, {P}, {S}) Electron Self-Exchange Reactions in Electron-Transfer Processes from Ab Initio Calculations", journal = j-IJQC, volume = "55", number = "4", pages = "329--337", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{VanCamp:1995:TEC, author = "P. E. {Van Camp} and V. E. {Van Doren}", title = "Total Energy Calculations in the {DFT} on Binary Compounds", journal = j-IJQC, volume = "55", number = "4", pages = "339--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bendazzoli:1995:PMA, author = "G. L. Bendazzoli and S. Evangelisti", title = "The {PPP} Model of Alternant Cyclic Polyenes with Modified Boundary Conditions", journal = j-IJQC, volume = "55", number = "4", pages = "347--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Morley:1995:TSS, author = "J. O. Morley and M. H. Charlton", title = "Theoretical Studies on the Structure and Electronic Properties of {3-Isothiazolones}", journal = j-IJQC, volume = "55", number = "4", pages = "361--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1995:DSIg, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "55", number = "5", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kozlowski:1995:MEO, author = "P. M. Kozlowski and L. Adamowicz", title = "Matrix Elements for {$J_2$} and {$J_z$} Operators over Explicitly Correlated {Cartesian Gaussian} Functions", journal = j-IJQC, volume = "55", number = "5", pages = "367--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lushington:1995:ISM, author = "G. H. Lushington and P. Bundgen and F. Grein", title = "Ab Initio Study of Molecular $g$-Tensors", journal = j-IJQC, volume = "55", number = "5", pages = "377--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ross:1995:ISE, author = "R. B. Ross and C. W. Kern and R. M. Pitzer and W. C. Ermler", title = "Ab Initio Studies of the Electronic Structure of {Be$_{93}$}, {Be$_{105}$}, {Be$_{111}$}, and {Be$_{123}$} Clusters", journal = j-IJQC, volume = "55", number = "5", pages = "393--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jug:1995:SCV, author = "K. Jug and B. Ahlswede and G. Geudtner", title = "{SINDO1} Calculations of Vibrational Frequencies of Adsorbed Molecules", journal = j-IJQC, volume = "55", number = "5", pages = "411--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vilanove:1995:DVR, author = "H. Vilanove and M. Jacon", title = "Discrete Variable Representation Method Applied to the Determination of {$J = 0$} Vibrational Bound States of {NO$_2$}", journal = j-IJQC, volume = "55", number = "5", pages = "419--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cardenas-Lailhacar:1995:STS, author = "C. Cardenas-Lailhacar and M. C. Zerner", title = "Searching for Transition States: The {Line-Then-Plane} {(LTP)} Approach", journal = j-IJQC, volume = "55", number = "6", pages = "429--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nefedova:1995:IET, author = "V. V. Nefedova and A. I. Boldyrev and J. Simons", title = "Ab Initio Energies and Tunneling Lifetimes of the Doubly Charged {AH$_2$}$^+$ ({A $=$ Mg--Ar}) Diatomics", journal = j-IJQC, volume = "55", number = "6", pages = "441--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Proft:1995:AFS, author = "F. De Proft and W. Langenaeker and P. Geerlings", title = "Acidity of First- and Second-Row Hydrides: Effects of Electronegativity and Hardness", journal = j-IJQC, volume = "55", number = "6", pages = "459--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Barone:1995:TER, author = "V. Barone and S. Fliszar", title = "Theoretical Energies of Representative Carbon-Carbon Bonds", journal = j-IJQC, volume = "55", number = "6", pages = "469--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mohandas:1995:IMO, author = "P. Mohandas and M. C. Shivaglal and J. Chandrasekhar and S. Singh", title = "Ab Initio Molecular Orbital Calculations on the Associated Complexes of Lithium Cyanide with Ammonia", journal = j-IJQC, volume = "55", number = "6", pages = "477--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yu:1995:AIE, author = "Z.-H. Yu", title = "An Atomic Interaction Energy Approach to the Reactivity of Aromatic Ring Toward Electrophilic Attack", journal = j-IJQC, volume = "55", number = "6", pages = "485--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fortunelli:1995:EAI, author = "A. Fortunelli and O. Salvetti", title = "Erratum --- An Analysis of the Integrand Occurring in Correlation Energy Functionals", journal = j-IJQC, volume = "55", number = "6", pages = "493--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIh, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "56", number = "1", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kryachko:1995:WFC, author = "E. S. Kryachko", title = "On Wave-Function Correction to {Hellmann--Feynman} Force: {Hartree--Fock} Method", journal = j-IJQC, volume = "56", number = "1", pages = "3--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Delhalle:1995:NVS, author = "J. Delhalle and J. Cizek", title = "Note on the Variation Step in the Iteration-Variation Approach: Illustration on the Hydrogen Atom", journal = j-IJQC, volume = "56", number = "1", pages = "9--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mo:1995:WCW, author = "Y. Mo and Q. Zhang", title = "Why {N$_2$O$_2$} is {\em cis\/} While {(CHO$_2$)} is {\em trans}: {MO} and {VB} Studies", journal = j-IJQC, volume = "56", number = "1", pages = "19--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Decleva:1995:ACE, author = "P. Decleva and A. Lisini and M. Venuti", title = "Accurate {CI} Expansion in a Spline Basis of the Helium Ground-State Wave Function", journal = j-IJQC, volume = "56", number = "1", pages = "27--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Fang:1995:TSP, author = "W-H Fang and X.-Z. You", title = "Theoretical Study on the Photodecarboxylation Reaction of Methacrylic Acid in the Gas Phase", journal = j-IJQC, volume = "56", number = "1", pages = "43--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kristyan:1995:CEN, author = "S. Kristyan and J. A. Olson", title = "Charge-Exchange in the Nonadiabatic {Na\slash W} Gas-Surface Reaction Using a Diabatic Representation", journal = j-IJQC, volume = "56", number = "1", pages = "51--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIi, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "56", number = "2", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rajadell:1995:SDD, author = "F. Rajadell and J. Planelles and J. Karwowski and V. Mas", title = "Spectral Density Distribution of an {$N$}-Electron {Hamiltonian} in a Finite-Dimensional and Spin-Adapted Model Space", journal = j-IJQC, volume = "56", number = "2", pages = "71--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhu:1995:SSU, author = "J. Zhu and J-M Yan and D.-Y. Yan", title = "Studies on the Structural Unit and Suspending Terminal Groups in the Quasi-One-Dimensional Periodic System", journal = j-IJQC, volume = "56", number = "2", pages = "81--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Datta:1995:NDH, author = "S. N. Datta", title = "Near {Dirac--Hartree--Fock} Results for First-Row Atoms Calculated with {GTO} Basis Sets", journal = j-IJQC, volume = "56", number = "2", pages = "91--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cullen:1995:RGV, author = "J. M. Cullen", title = "A Rapid Generalized Valence-Bond Algorithm for Semiempirical {NDDO} Calculations", journal = j-IJQC, volume = "56", number = "2", pages = "97--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jursic:1995:TICb, author = "B. S. Jursic and Z. Zdravkovski", title = "Theoretical Investigation of the Conrotatory Ring Opening of Cyclobutene and {1,2-Dihydro-1,2-diazacyclobutadienes} with Ab Initio and Density Functional {Gaussian}-Type-Orbital Approach", journal = j-IJQC, volume = "56", number = "2", pages = "115--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIj, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "56", number = "3", pages = "I", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Jeziorski:1995:UGA, author = "B. Jeziorski and J. Paldus and P. Jankowski", title = "Unitary Group Approach to Spin-Adapted Open-Shell Coupled Cluster Theory", journal = j-IJQC, volume = "56", number = "3", pages = "129--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Galvez:1995:PAF, author = "F. J. Galvez and I. Porras", title = "Properties of the Atomic Form Factor: Applications and Shell Structure", journal = j-IJQC, volume = "56", number = "3", pages = "157--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gotoh:1995:MCA, author = "M. Gotoh and K. Mori and R. Itoh", title = "Method of Computer Algebraic Calculation of the Matrix Elements in the Second Quantization Language", journal = j-IJQC, volume = "56", number = "3", pages = "163--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ley-Koo:1995:VLF, author = "E. Ley-Koo and S. Mateos-Cortes and G. Villa-Torres", title = "Vibrational Levels and {Franck--Condon} Factors of Diatomic Molecules via {Morse} Potentials in a Box", journal = j-IJQC, volume = "56", number = "3", pages = "175--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Li:1995:ESY, author = "M. Li and W. Fu", title = "Electronic Structures of {YBa$_2$Cu$_3$O$_y$} Doped by {La}", journal = j-IJQC, volume = "56", number = "3", pages = "187--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIk, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "56", number = "4", pages = "III", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Burke:1995:RSA, author = "K. Burke and J. P. Perdew", title = "Real-Space Analysis of the Exchange-Correlation Energy", journal = j-IJQC, volume = "56", number = "4", pages = "199--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pearson:1995:PMP, author = "R. G. Pearson", title = "The Principle of Maximum Physical Hardness", journal = j-IJQC, volume = "56", number = "4", pages = "211--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Engel:1995:DFT, author = "E. Engel", title = "Density Functional Theory of Field Theoretical Systems", journal = j-IJQC, volume = "56", number = "4", pages = "217--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nagy:1995:CSA, author = "A. Nagy", title = "Coordinate Scaling and Adiabatic Connection Formula for Ensembles of Fractionally Occupied Excited States", journal = j-IJQC, volume = "56", number = "4", pages = "225--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kohn:1995:DFT, author = "W. Kohn", title = "Density Functional Theory for Systems of Very Many Atoms", journal = j-IJQC, volume = "56", number = "4", pages = "229--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wlodarz:1995:DFT, author = "J. J. Wlodarz", title = "Density Functional Theory and Self-Dual Phase-Space Representations of Quantum Mechanics", journal = j-IJQC, volume = "56", number = "4", pages = "233--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Vieira:1995:DCS, author = "A. Vieira and M. Brajczewska and C. Fiolhais", title = "Decay of Charged Stabilized Jellium Clusters", journal = j-IJQC, volume = "56", number = "4", pages = "239--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lundqvist:1995:DFT, author = "B. I. Lundqvist and Y. Andersson and H. Shao and S. Chan and D. C. Langreth", title = "Density Functional Theory Including {van der Waals} Forces", journal = j-IJQC, volume = "56", number = "4", pages = "247--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{March:1995:SED, author = "M. H. March", title = "Subtle Energies in Density Functional Theory, Correlation and Molecular Dissociation", journal = j-IJQC, volume = "56", number = "4", pages = "257--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sahni:1995:WFE, author = "V. Sahni", title = "The Work Formalism of Electronic Structure", journal = j-IJQC, volume = "56", number = "4", pages = "265--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ludena:1995:LST, author = "E. V. Ludena and R. Lopez-Boada and J. E. Maldonado and E. Valderrama and E. S. Kryachko and T. Koga and J. Hinze", title = "Local-Scaling Transformation Version of Density Functional Theory", journal = j-IJQC, volume = "56", number = "4", pages = "285--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pople:1995:SUC, author = "J. A. Pople and P. M. W. Gill and N. C. Handy", title = "Spin-Unrestricted Character of {Kohn--Sham} Orbitals for Open-Shell Systems", journal = j-IJQC, volume = "56", number = "4", pages = "303--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Santamaria:1995:TDAa, author = "R. Santamaria and I. G. Kaplan and O. Novaro", title = "On the Test of Different Atomic Exchange Functionals", journal = j-IJQC, volume = "56", number = "4", pages = "307--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Janssens:1995:RBE, author = "G. O. A. Janssens and B. G. Baekelandt and H. Toufar and W. J. Mortier and R. A. Schoonheydt", title = "On the Relation Between Electronic and Nuclear Vibrations via the Response Matrix Derived from Semiempirical Density Functional-Based Sensitivity Analysis", journal = j-IJQC, volume = "56", number = "4", pages = "317--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Savin:1995:DFY, author = "A. Savin and H. J. Flad", title = "Density Functionals for the {Yukawa} Electron-Electron Interaction", journal = j-IJQC, volume = "56", number = "4", pages = "327--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Theophilou:1995:DFT, author = "A. K. Theophilou and N. I. Gidopoulos", title = "Density Functional Theory for Excited States", journal = j-IJQC, volume = "56", number = "4", pages = "333--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zupan:1995:DFL, author = "A. Zupan and M. Causa", title = "Density Functional {LCAO} Calculations for Solids: Comparison Among {Hartree--Fock}, {DFT} Local Density Approximation, and {DFT} Generalized Gradient Approximation Structural Properties", journal = j-IJQC, volume = "56", number = "4", pages = "337--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sham:1995:SEB, author = "L. J. Sham", title = "Some Efforts Beyond the Local Density Approximation", journal = j-IJQC, volume = "56", number = "4", pages = "345--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Svendsen:1995:GEE, author = "P. S. Svendsen and U. {von Barth}", title = "On the Gradient Expansion of the Exchange Energy Within Linear Response Theory and Beyond", journal = j-IJQC, volume = "56", number = "4", pages = "351--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ziesche:1995:CSI, author = "P. Ziesche", title = "Correlation Strength and Information Entropy", journal = j-IJQC, volume = "56", number = "4", pages = "363--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Holas:1995:ETC, author = "A. Holas and N. H. March", title = "Exact Theorems Concerning Noninteracting Kinetic Energy Density Functional in {D} Dimensions and Their Implications for Gradient Expansions", journal = j-IJQC, volume = "56", number = "4", pages = "371--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Levy:1995:NER, author = "M. Levy and A. Gorling", title = "New Exact Relations for Improving the Exchange and Correlation Potentials", journal = j-IJQC, volume = "56", number = "4", pages = "385--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Rajagopal:1995:NTD, author = "A. K. Rajagopal and F. A. Buot", title = "A Nonequilibrium Time-Dependent Functional Theory Based on {Liouvillean} Quantum Field Dynamics", journal = j-IJQC, volume = "56", number = "4", pages = "389--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Thu Jan 04 11:48:12 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sen:1995:ALE, author = "K. D. Sen and T. V. Gayatri and R. Krishnaveni and M. Kakkar and H. Toufar and G. O. A. Janssens and B. G. Baekelandt and R. A. Schoonheydt and W. J. Mortier", title = "Average Local Electrostatic Potential and the Core-Valency Separation in Atoms", journal = j-IJQC, volume = "56", number = "4", pages = "399--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bader:1995:CNS, author = "R. F. W. Bader", title = "Chemistry and the Near-Sighted Nature of the One-Electron Density Matrix", journal = j-IJQC, volume = "56", number = "4", pages = "409--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Santamaria:1995:TDAb, author = "R. Santamaria and I. G. Kaplan and O. Novaro", title = "On the Test of Different Atomic Exchange Functionals", journal = j-IJQC, volume = "56", number = "4", pages = "421--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1995:DSIl, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "56", number = "5", pages = "III", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Sukumar:1995:DFT, author = "N. Sukumar", title = "Density Functional Theory of {Born} Couplings: Consequences for Electron Flow in {Jahn--Teller} Molecules and Superconductors", journal = j-IJQC, volume = "56", number = "5", pages = "423--432", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Contreras:1995:DFT, author = "R. Contreras and P. Perez and A. Aizman", title = "A Density Functional Theory Formulation of the Reaction Field Model of Solvent Effects", journal = j-IJQC, volume = "56", number = "5", pages = "433--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Hedin:1995:ECK, author = "L. Hedin", title = "Electron Correlation: Keeping Close to an Orbital Description", journal = j-IJQC, volume = "56", number = "5", pages = "445--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nalewajski:1995:CRC, author = "R. F. Nalewajski", title = "Chemical Reactivity Concepts in Charge Sensitivity Analysis", journal = j-IJQC, volume = "56", number = "5", pages = "453--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Schreckenbach:1995:IAE, author = "G. Schreckenbach and T. Ziegler and J. Li", title = "The Implementation of Analytical Energy Gradients Based on a Quasi-Relativistic Density Functional Method: The Application to Metal Carbonyls", journal = j-IJQC, volume = "56", number = "5", pages = "477--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Yanez:1995:IEM, author = "R. J. Y{\'a}{\~n}ez and J. C. Angulo and J. S. Dehesa", title = "Information Entropies of Many-Electron Systems", journal = j-IJQC, volume = "56", number = "5", pages = "489--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Alonso:1995:NFE, author = "J. A. Alonso and L. C. Balbas and A. Rubio", title = "Nonlocal Functionals for Exchange and Correlation in Density Functional Theory: Application to Atoms and to Small Atomic Clusters", journal = j-IJQC, volume = "56", number = "5", pages = "499--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Wang:1995:FCH, author = "J. Wang and V. H. {Smith Jr.}", title = "{Fermi} and {Coulomb} Holes of Molecules in Excited States", journal = j-IJQC, volume = "56", number = "5", pages = "509--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Luders:1995:FDL, author = "M. Luders and E. K. U. Gross", title = "Frequency-Dependent Linear Response of Superconducting Systems", journal = j-IJQC, volume = "56", number = "5", pages = "521--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zapol:1995:IGC, author = "B. P. Zapol", title = "Integral-Geometrical Consideration of Density Matrices", journal = j-IJQC, volume = "56", number = "5", pages = "535--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Day:1995:LOE, author = "O. W. {Day, Jr.}", title = "A Local One-Electron Operator for the Generalized-Overlap Amplitudes", journal = j-IJQC, volume = "56", number = "5", pages = "547--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gerwens:1995:MMM, author = "H. Gerwens and K. Jug", title = "Modeling of the Mutual Molecular Polarization with an Electronegativity Equalization Approach", journal = j-IJQC, volume = "56", number = "5", pages = "563--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Tobisch:1995:TSO, author = "S. Tobisch and H. Boegel", title = "Theoretical Studies of Organonickel Compounds. {I}. {A} Density Functional and Ab Initio {HF} Study", journal = j-IJQC, volume = "56", number = "5", pages = "575--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Aguilar:1995:VFS, author = "J. G. Aguilar and A. Mananes and M. J. Lopez and M. P. Iniguez and J. A. Alonso", title = "Vibrational Frequencies of Sodium Clusters", journal = j-IJQC, volume = "56", number = "5", pages = "589--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nalewajski:1995:UCS, author = "R. F. Nalewajski and A. Michalak", title = "Use of Charge Sensitivity Analysis in Diagnosing Chemisorption Clusters: Minimum-Energy Coordinate and {Fukui} Function Study of Model Toluene-{(V$_2$O$_5$)} Systems", journal = j-IJQC, volume = "56", number = "5", pages = "603--613", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Paglieri:1995:SED, author = "L. Paglieri and G. Corongiu and D. A. Estrin", title = "Solvent Effects in Density Functional Calculations of Uracil and Cytosine Tautomerism", journal = j-IJQC, volume = "56", number = "5", pages = "615--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Romera:1995:WFS, author = "E. Romera and J. S. Dehesa and R. J. Y{\'a}{\~n}ez", title = "The {Weizsacker} Functional: Some Rigorous Results", journal = j-IJQC, volume = "56", number = "5", pages = "627--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Mrozek:1995:CRT, author = "J. Mrozek and A. Michalak", title = "Chemical Reactivity Trends of Ergotamine and Butenolide from Electrostatic Potentials and Charge Sensitivities", journal = j-IJQC, volume = "56", number = "5", pages = "633--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Adamo:1995:SPS, author = "C. Adamo and J. Lelj", title = "Stationary Point Structure and Energetics: Density Functional Study Including Solvent Effects on the Tautomerization of Formamide and 2-Pyridone", journal = j-IJQC, volume = "56", number = "5", pages = "645--??", year = "1995", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIa, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "57", number = "1", pages = "I--I", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Lowdin:1996:MJL, author = "P. O. L{\"o}wdin", title = "In Memory of {Jean-Louis Calais}", journal = j-IJQC, volume = "57", number = "1", pages = "1--??", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Jan 3 14:24:13 MST 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Gazquez:1996:CGC, author = "Jos{\'e} L. G{\'a}zquez and Juvencio Robles", title = "On the Conjoint Gradient Correction to the {Hartree--Fock} Kinetic and Exchange Energy Density Functionals", journal = j-IJQC, volume = "57", number = "1", pages = "3--6", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60346", acknowledgement = ack-nhfb, } @Article{Morales:1996:AFE, author = "Daniel A. Morales", title = "Analytical Formulas for the Eigenvalues and Eigenfunctions of a {$d$-Dimensional} Hydrogen Atom with a Potential Defined by {Gauss}' Law", journal = j-IJQC, volume = "57", number = "1", pages = "7--15", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60352", acknowledgement = ack-nhfb, } @Article{Gritsenko:1996:SOE, author = "Oleg Gritsenko and Robert van Leeuwen and Evert Jan Baerends", title = "Structure of the Optimized Effective {Kohn--Sham} Exchange Potential and Its Gradient Approximations", journal = j-IJQC, volume = "57", number = "1", pages = "17--33", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60353", acknowledgement = ack-nhfb, } @Article{Olszewski:1996:DEO, author = "S. Olszewski", title = "Distribution of Electron Orbits Having a Definite Angular Momentum in a Static Magnetic Field", journal = j-IJQC, volume = "57", number = "1", pages = "35--41", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60354", acknowledgement = ack-nhfb, } @Article{Zuniga:1996:MEM, author = "Jos{\'e} Z{\'u}{\~n}iga and Mercedes Alacid and Alberto Requena and Adolfo Bastida", title = "Matrix Elements for the Modified {Poschl--Teller} Potential", journal = j-IJQC, volume = "57", number = "1", pages = "43--51", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60355", acknowledgement = ack-nhfb, } @Article{Negadi:1996:PTF, author = "T. Negadi and M. Kibler", title = "The Periodic Table in Flatland", journal = j-IJQC, volume = "57", number = "1", pages = "53--61", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60356", acknowledgement = ack-nhfb, } @Article{Taseli:1996:ESS, author = "H. Ta{\c{s}}eli", title = "On the Exact Solution of the {Schr{\"o}dinger} Equation with a Quartic Anharmonicity", journal = j-IJQC, volume = "57", number = "1", pages = "63--71", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60357", acknowledgement = ack-nhfb, } @Article{Yamaguchi:1996:ITP, author = "Yoichi Yamaguchi and Tokio Yamabe", title = "Ab Initio Torsional Potentials in Silole Dimers", journal = j-IJQC, volume = "57", number = "1", pages = "73--78", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60358", acknowledgement = ack-nhfb, } @Article{Seong:1996:ISN, author = "Jeonghee Seong and Jong Keun Park and Hosung Sun", title = "Ab Initio Study on {NH}$^+$: Transition Dipole Moments, Transition Probabilities, and Radiative Lifetimes", journal = j-IJQC, volume = "57", number = "1", pages = "79--87", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60359", acknowledgement = ack-nhfb, } @Article{Koga:1996:KEA, author = "Toshikatsu Koga and Ajit J. Thakkar", title = "Kinetic Energy Analysis of Atomic Multiplets", journal = j-IJQC, volume = "57", number = "1", pages = "89--94", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60347", acknowledgement = ack-nhfb, } @Article{Bu:1996:ISH, author = "Yuxiang Bu and Zhaohua Cao and Xinyu Song", title = "Ab Initio Studies on Hydrogen-Transfer Tunneling for {Cl} + {HCl} Abstraction Hydrogen Reaction", journal = j-IJQC, volume = "57", number = "1", pages = "95--104", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60348", acknowledgement = ack-nhfb, } @Article{Swang:1996:CHO, author = "Ole Swang and Knut {Faegri Jr.} and Odd Gropen and Ulf Wahlgren", title = "Chemisorption of Hydrogen and Oxygen Atoms on a Cobalt Surface: {A} Quantum Chemical Cluster Model Study", journal = j-IJQC, volume = "57", number = "1", pages = "105--111", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60349", acknowledgement = ack-nhfb, } @Article{Olszewski:1996:PNB, author = "S. Olszewski and T. Kwiatkowski", title = "Properties of {Non-Bloch} {LCAO} Wave Functions for Cubic Crystals in the Presence of an External Electric Field", journal = j-IJQC, volume = "57", number = "1", pages = "113--121", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60350", acknowledgement = ack-nhfb, } @Article{Alkorta:1996:MPP, author = "Ibon Alkorta and Juan J. Perez", title = "Molecular Polarization Potential Maps of the Nucleic Acid Bases", journal = j-IJQC, volume = "57", number = "1", pages = "123--135", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:41 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60351", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIb, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "57", number = "2", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Kinghorn:1996:IDC, author = "Donald B. Kinghorn", title = "Integrals and Derivatives for Correlated {Gaussian} Functions Using Matrix Differential Calculus", journal = j-IJQC, volume = "57", number = "2", pages = "141--155", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60361", acknowledgement = ack-nhfb, } @Article{He:1996:AQC, author = "Zhi He and Elfi Kraka and Dieter Cremer", title = "Application of Quadratic {CI} with Singles, Doubles, and Triples {(QCISDT)}: An Attractive Alternative to {CCSDT}", journal = j-IJQC, volume = "57", number = "2", pages = "157--172", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60364", acknowledgement = ack-nhfb, } @Article{Inokuti:1996:RSP, author = "Mitio Inokuti", title = "Remarks on Stopping Power: Its Connections with Particle Transport and with the Electronic Structure of Matter", journal = j-IJQC, volume = "57", number = "2", pages = "173--182", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60365", acknowledgement = ack-nhfb, } @Article{Keith:1996:SHB, author = "T. A. Keith and R. F. W. Bader and Y. Aray", title = "Structural Homeomorphism Between the Electron Density and the Virial Field", journal = j-IJQC, volume = "57", number = "2", pages = "183--198", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60366", acknowledgement = ack-nhfb, } @Article{Kirby:1996:SLD, author = "Robert A. Kirby and Aage E. Hansen", title = "Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: {Ab} initio {LORG} calculations for $^{13}${C} and $^{17}${O} in norbornenone", journal = j-IJQC, volume = "57", number = "2", pages = "199--205", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60367", acknowledgement = ack-nhfb, } @Article{Li:1996:CBD, author = "Zhiru Li and Fu-Ming Tao and Yuh-Kang Pan", title = "Calculation of Bond Dissociation Energies of Diatomic Molecules Using Bond Function Basis Sets with Counterpoise Corrections", journal = j-IJQC, volume = "57", number = "2", pages = "207--212", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60368", acknowledgement = ack-nhfb, } @Article{Jursic:1996:DFC, author = "Branko S. Jursic", title = "Density Functional Calculations of Difluorodiazete Structures with {Gaussian-Orbital-Type} Approach", journal = j-IJQC, volume = "57", number = "2", pages = "213--217", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60369", acknowledgement = ack-nhfb, } @Article{Tolpygo:1996:ESH, author = "Kiril B. Tolpygo and Helen A. Grebneva", title = "Effect of the state of $h-b-1$ hydrogen bond on the character of some atom vibrations in guanine-cytosine pair of the {DNA} molecule", journal = j-IJQC, volume = "57", number = "2", pages = "219--227", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60370", acknowledgement = ack-nhfb, } @Article{Ho:1996:EFG, author = "Tse-Ming Ho and Tse-Chiang Chang", title = "Electric-Field Gradient Calculations for Atoms with Axial Symmetry", journal = j-IJQC, volume = "57", number = "2", pages = "229--233", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60371", acknowledgement = ack-nhfb, } @Article{Bracken:1996:ISS, author = "P. Bracken", title = "Investigation of Some Soluble Lattice Spin Models", journal = j-IJQC, volume = "57", number = "2", pages = "235--243", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60362", acknowledgement = ack-nhfb, } @Article{Cardenas:1996:PIT, author = "R. Cardenas and J. Andres and J. Krechl and M. Campillo and O. Tapia", title = "On a Possible Invariance of a Transition Structure to the Effects Produced by Ancillary {H}-Bonding Molecules: Modeling the Effects of {Ser-48} in the Hydride-Transfer Step of Liver Alcohol Dehydrogenase", journal = j-IJQC, volume = "57", number = "2", pages = "245--257", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:43 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60363", acknowledgement = ack-nhfb, } @Article{Adams:1996:AAS, author = "Barry G. Adams and E. J. Brandas", title = "Algebraic Approach to Simple Quantum Systems", journal = j-IJQC, volume = "57", number = "2", pages = "259--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ladik:1996:BCC, author = "Janos Ladik and Wolfgang Forner and E. J. Brandas", title = "The Beginnings of Cancer in the Cell", journal = j-IJQC, volume = "57", number = "2", pages = "261--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Weniger:1996:NSTa, author = "Ernst Joachim Weniger", title = "Nonlinear Sequence Transformations: {A} Computational Tool for Quantum Mechanical and Quantum Chemical Calculations", journal = j-IJQC, volume = "57", number = "3", pages = "265--280", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60373", acknowledgement = ack-nhfb, } @Article{vanLenthe:1996:RRT, author = "E. {van Lenthe} and R. {van Leeuwen} and E. J. Baerends and J. G. Snijders", title = "Relativistic Regular Two-Component {Hamiltonians}", journal = j-IJQC, volume = "57", number = "3", pages = "281--293", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60384", acknowledgement = ack-nhfb, } @Article{Herschbach:1996:DSR, author = "Dudley R. Herschbach", title = "Dimensional Scaling and Renormalization", journal = j-IJQC, volume = "57", number = "3", pages = "295--308", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60391", acknowledgement = ack-nhfb, } @Article{Perdew:1996:CSG, author = "John P. Perdew and Kieron Burke", title = "Comparison Shopping for a Gradient-Corrected Density Functional", journal = j-IJQC, volume = "57", number = "3", pages = "309--319", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60392", acknowledgement = ack-nhfb, } @Article{Bianchi:1996:WFO, author = "R. Bianchi and D. Bressanini and P. Cremaschi and M. Mella and G. Morosi", title = "Wave-Function Optimization by Least Squares Fitting of the Exact Wave Function Sampled by Quantum {Monte Carlo}", journal = j-IJQC, volume = "57", number = "3", pages = "321--325", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60393", acknowledgement = ack-nhfb, } @Article{Reinhardt:1996:EAS, author = "W. P. Reinhardt and Seungsuk Han", title = "Exploiting the Analyticity of {Schr{\"o}dinger} Operators: Theory and the Computation of Partial Cross Sections", journal = j-IJQC, volume = "57", number = "3", pages = "327--341", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60394", acknowledgement = ack-nhfb, } @Article{Kuhn:1996:TDD, author = "O. K{\"u}hn and D. Malzahn and V. May", title = "Theoretical Description of Dissipative Vibrational Dynamics Using the Density Matrix in the State Representation", journal = j-IJQC, volume = "57", number = "3", pages = "343--353", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60395", acknowledgement = ack-nhfb, } @Article{Morrison:1996:GOA, author = "Robert C. Morrison and Jerry R. {Mizell Jr.} and Orville W. {Day Jr.}", title = "Generalized Overlap Amplitudes for the Lithium Atom", journal = j-IJQC, volume = "57", number = "3", pages = "355--360", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60396", acknowledgement = ack-nhfb, } @Article{Ferenczy:1996:SCN, author = "Gy{\"o}rgy G. Ferenczy", title = "The Self-Consistent Nonorthogonal Group Function Approach in Reduced Basis Frozen-Core Calculations", journal = j-IJQC, volume = "57", number = "3", pages = "361--367", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60397", acknowledgement = ack-nhfb, } @Article{Gianinetti:1996:OSC, author = "Ermanno Gianinetti and Ida Vandoni and Sergio Colombo", title = "Optimization of a Spin-Coupled Wave Function Built with Partially Orthogonalized Orbitals", journal = j-IJQC, volume = "57", number = "3", pages = "369--375", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60374", acknowledgement = ack-nhfb, } @Article{Nalewajski:1996:HFD, author = "Roman F. Nalewajski and Janusz Mrozek", title = "{Hartree--Fock} difference approach to chemical valence: {Three}-electron indices in {UHF} approximation", journal = j-IJQC, volume = "57", number = "3", pages = "377--389", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60375", acknowledgement = ack-nhfb, } @Article{Day:1996:EKT, author = "Orville W. {Day Jr.}", title = "The Extended {Koopmans}' Theorem {Fock} Operator and the Generalized Overlap Amplitude One-Electron Operator", journal = j-IJQC, volume = "57", number = "3", pages = "391--399", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60376", acknowledgement = ack-nhfb, } @Article{Avery:1996:SBS, author = "John Avery and Tom B{\o}rsen Hansen and Minchang Wang and Frank Antonsen", title = "{Sturmian} Basis Sets in Momentum Space", journal = j-IJQC, volume = "57", number = "3", pages = "401--411", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60377", acknowledgement = ack-nhfb, } @Article{Tchougreeff:1996:QMMa, author = "A. L. Tchougr{\'e}eff", title = "Quantum Mechanical Models in Catalysis", journal = j-IJQC, volume = "57", number = "3", pages = "413--422", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60378", acknowledgement = ack-nhfb, } @Article{Tachibana:1996:NFA, author = "Akitomo Tachibana", title = "New Formulation of the Analytical Electronic Energy and the Regional Density Functional Theory", journal = j-IJQC, volume = "57", number = "3", pages = "423--428", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60379", acknowledgement = ack-nhfb, } @Article{Polak:1996:FDN, author = "Rudolf Pol{\'a}k and Ivana Paidarov{\'a} and Vladim{\'\i}r S{\^\i}pirko and Philip J. Kuntz", title = "On the Fragmentation Dynamics of {NH$_3$ $\rightarrow$ NH$_2$ + H}. {I}. {MRD CI} Potential Energy Surfaces", journal = j-IJQC, volume = "57", number = "3", pages = "429--440", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60380", acknowledgement = ack-nhfb, } @Article{Fisier:1996:CSR, author = "Jir{\^\i}{\'\i} Fis{\^\i}er and Jan Vojt{\'\i}k", title = "{CI} study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of {OH$^+$} in the {X$^3\Sigma^-$} state", journal = j-IJQC, volume = "57", number = "3", pages = "441--448", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60381", acknowledgement = ack-nhfb, } @Article{Csavinszky:1996:NIL, author = "P. Csavinszky", title = "Numerical Investigation of a Lower Bound to the {Thomas--Fermi} Kinetic Energy and the Validity of the {Lieb} Conjecture for {H}$^-$, {He}, {Li}$^+$, {B3}$^+$, {O$_6$}$^+$, {Ne$_8$}$^+$, and {Mg$_{12}$}$^+$", journal = j-IJQC, volume = "57", number = "3", pages = "449--452", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60382", acknowledgement = ack-nhfb, } @Article{Titov:1996:TSM, author = "A. V. Titov", title = "A two-step method of calculation of the electronic structure of molecules with heavy atoms: {Theoretical} aspect", journal = j-IJQC, volume = "57", number = "3", pages = "453--463", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60383", acknowledgement = ack-nhfb, } @Article{Wang:1996:SSC, author = "Bo-Cheng Wang and Liang-Jye Yu and Wen-Jwu Wang", title = "A Semiempirical Study of {C$_{24}$N$_4$} and Its Boron-Nitrogen Analogs", journal = j-IJQC, volume = "57", number = "3", pages = "465--470", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60385", acknowledgement = ack-nhfb, } @Article{Nogueira:1996:REE, author = "S. R. Nogueira and Diana Guenzburger", title = "Relativistic Effects on the Electronic Structure and Bonding of {(Ir(CN)$_5$)$_3^-$}", journal = j-IJQC, volume = "57", number = "3", pages = "471--479", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60386", acknowledgement = ack-nhfb, } @Article{Sakaki:1996:TSC, author = "Shigeyoshi Sakaki and Yasuo Musashi", title = "A theoretical study on {CO$_2$} insertion into an {M\bond{}H} bond ({M} = {Rh} and {Cu})", journal = j-IJQC, volume = "57", number = "3", pages = "481--491", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60387", acknowledgement = ack-nhfb, } @Article{Suarez:1996:ISE, author = "D. Su{\'a}rez and R. L{\'o}pez and J. Gonz{\'a}lez and T. L. Sordo and J. A. Sordo", title = "Ab initio study of the effect of {CH\dottedbond{}O} hydrogen bonding on the {\em exo\slash endo\/} stereoselectivity of {Diels--Alder} reactions of 2-substituted-1,3-dienes with sulfur dioxide", journal = j-IJQC, volume = "57", number = "3", pages = "493--499", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60388", acknowledgement = ack-nhfb, } @Article{Cooper:1996:PPE, author = "David L. Cooper and Robert Ponec and Thorstein Thorsteinsson and Guido Raos", title = "Pair Populations and Effective Valencies from Ab Initio {SCF} and Spin-Coupled Wave Functions", journal = j-IJQC, volume = "57", number = "3", pages = "501--518", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60389", acknowledgement = ack-nhfb, } @Article{Minaev:1996:SCP, author = "Boris F. Minaev and Hans {\AA}gren", title = "Spin-Catalysis Phenomena", journal = j-IJQC, volume = "57", number = "3", pages = "519--532", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:45 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60390", acknowledgement = ack-nhfb, } @Article{Altmann:1996:SPN, author = "Julianna A. Altmann and Nicholas C. Handy and Victoria E. Ingamells", title = "A Study of the Performance of Numerical Basis Sets in {DFT} Calculations on Sulfur-Containing Molecules", journal = j-IJQC, volume = "57", number = "4", pages = "533--542", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60399", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Vojtik:1996:SCI, author = "Jan Vojt{\'\i}k", title = "Static Characteristics of the Ionization Event in the {He(23S)-HD} Collision System", journal = j-IJQC, volume = "57", number = "4", pages = "543--550", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60410", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Vacek:1996:TCB, author = "Jaroslav Vacek and Pavel Hobza", title = "On the Thermodynamic Characteristics of the Benzene $\cdots$ Ar$_2$ Complex: An Application of the Ab Initio Intermolecular Potential", journal = j-IJQC, volume = "57", number = "4", pages = "551--557", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60419", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Esseffar:1996:HLI, author = "M. Esseffar and A. Luna and O. M{\'o} and M. Y{\'a}{\~n}ez", title = "High-level ab initio calculations on {CH$^+_2$} ($^2$ {A$_1$}) + {PO($^2$ II)} reactions", journal = j-IJQC, volume = "57", number = "4", pages = "559--566", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60420", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Rubio:1996:SCC, author = "Mercedes Rubio and Enrique Ort{\'\i} and Jos{\'e} S{\'a}nchez-Mar{\'\i}n", title = "A Study of Coronene-Coronene Association Using Atom-Atom Pair Potentials", journal = j-IJQC, volume = "57", number = "4", pages = "567--573", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60421", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Yiannopoulou:1996:TCR, author = "A. Yiannopoulou and T. Leininger and A. M. Lyyra and G-H Jeung", title = "Theoretically Calculated Rovibronic Transition Spectra of {KRb}", journal = j-IJQC, volume = "57", number = "4", pages = "575--585", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60422", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Galasso:1996:TSS, author = "V. Galasso", title = "Theoretical Study of Spectroscopic Properties of Bicyclobutane, Tricyclopentane, Tricyclohexane, and Octabisvalene", journal = j-IJQC, volume = "57", number = "4", pages = "587--594", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60423", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Daniel:1996:LCV, author = "C. Daniel and R. {De Vivie-Riedle} and M.-C. Heitz and J. Manz and P. Saalfrank", title = "From Laser Control of Vibrationally Mediated Photodissociation to Photodesorption: Model Simulations of Breaking Metal-Ligand Bonds in Organometallic Molecules, Clusters, and Adsorbates at Surfaces", journal = j-IJQC, volume = "57", number = "4", pages = "595--609", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60424", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bacchus-Montabonel:1996:SSE, author = "M. C. {Bacchus-Montabonel} and F. Fraija", title = "State-Selective Electron Capture Processes in Collisions Involving Boron Ions", journal = j-IJQC, volume = "57", number = "4", pages = "611--623", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60425", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Wasilewski:1996:COS, author = "Jan Wasilewski", title = "A Classification of Open-Shell States of Molecules", journal = j-IJQC, volume = "57", number = "4", pages = "625--640", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60400", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schwarz:1996:URE, author = "W. H. E. Schwarz and A. Rutkowski and S. G. Wang", title = "Understanding Relativistic Effects of Chemical Bonding", journal = j-IJQC, volume = "57", number = "4", pages = "641--653", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60401", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Marx:1996:SDD, author = "D. Marx and E. S. Fois and M. Parrinello", title = "Static and Dynamic Density Functional Investigation of Hydrated Beryllium Dications", journal = j-IJQC, volume = "57", number = "4", pages = "655--662", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60402", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Soudackov:1996:CFS, author = "A. V. Soudackov and A. L. Tchougreeff and I. A. Misurkin", title = "Crystal-Field Splittings and Optical Spectra of Transition-Metal Mixed-Ligand Complexes by Effective {Hamiltonian} Method", journal = j-IJQC, volume = "57", number = "4", pages = "663--671", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60403", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Tachibana:1996:DFT, author = "Akitomo Tachibana and Susumu Kawauchi and Koichi Nakamura and Hideyuki Inaba", title = "Density Functional Theory of Chemical Reactivity Indices in Some Ion-Molecule Reaction Systems", journal = j-IJQC, volume = "57", number = "4", pages = "673--682", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60404", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lindgren:1996:RMB, author = "Ingvar Lindgren", title = "Relativistic Many-Body and {QED} Calculations on Atomic Systems", journal = j-IJQC, volume = "57", number = "4", pages = "683--695", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60405", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Rykova:1996:TSS, author = "E. A. Rykova and N. M. Klimenko and A. I. Grigor\'ev", title = "Theoretical Studies of Structure, Stability, and Chemical Bonding in Oxohydride {OM$_4$H$_6$} Complexes", journal = j-IJQC, volume = "57", number = "4", pages = "697--705", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60406", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lohr:1996:ESR, author = "Lawrence L. Lohr", title = "Energies and Structures of Rotating Argon Clusters: Analytic Descriptions and Numerical Simulations", journal = j-IJQC, volume = "57", number = "4", pages = "707--714", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60407", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fu:1996:TSE, author = "Xiao-Yuan Fu and Qing-Ming Li and De-Cai Fang", title = "Theoretical Studies on the Elimination of Hydrogen Fluoride from Alkyl Fluoride and Its Substituent Effect", journal = j-IJQC, volume = "57", number = "4", pages = "715--719", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60408", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Enchev:1996:TBD, author = "Venelin Enchev", title = "Tautomerism in 2,2$\prime$-bipyridyl-3,3$\prime$-diol", journal = j-IJQC, volume = "57", number = "4", pages = "721--728", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60409", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ramusino:1996:ISL, author = "Marina Cotta Ramusino and Gianfranco La Manna", title = "Ab Initio Study of Lithiated ${N}$-Methylpyridones", journal = j-IJQC, volume = "57", number = "4", pages = "729--733", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60411", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Boca:1996:PCO, author = "Roman Bo{\v{c}}a", title = "Platinum-Centered Octakis (Triphenylphosphino gold) Clusters: {A} Relativistic {MO} Study", journal = j-IJQC, volume = "57", number = "4", pages = "735--740", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60412", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Sheka:1996:CMA, author = "E. F. Sheka and V. D. Khavryutchenko and V. A. Zayetz", title = "Computer Modeling of Assembly of Atoms in an Electric Field", journal = j-IJQC, volume = "57", number = "4", pages = "741--755", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60413", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nowek:1996:ISH, author = "Andrzej Nowek and Jerzy Leszczy{\'n}ski", title = "An ab initio study on {HXC(double bond)O} \ldots{} {HY} molecular complexes ({X}, {Y} = {F}, {Cl})", journal = j-IJQC, volume = "57", number = "4", pages = "757--766 (or 757--765??)", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60414", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Andreev:1996:QCS, author = "Ye. A. Andreev and I. V. Repyakh", title = "Quantum Chemical Study of Self-Organized Water Fractals", journal = j-IJQC, volume = "57", number = "4", pages = "767--773", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60415", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kozmutza:1996:ALR, author = "C. Kozmutza and E. Kapuy and E. M. Evleth and J. Pipek and L. Trezl", title = "Application of the Localized Representation for Studying Interaction Energies", journal = j-IJQC, volume = "57", number = "4", pages = "775--780", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60416", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Trindle:1996:MOS, author = "Carl Trindle and Sambhu Nath Datta", title = "Molecular Orbital Studies on the Spin States of Nitroxide Species: Bis- and Trisnitroxymetaphenylene, 1,1-Bisnitroxyphenylethylene, and {4,6-Dimethoxy-1,3}-dialkylnitroxybenzenes", journal = j-IJQC, volume = "57", number = "4", pages = "781--799", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60417", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bouferguene:1996:SST, author = "A. Bouferguene and M. Fares and P. E. Hoggan", title = "{STOP}: {A} {Slater}-Type Orbital Package for Molecular Electronic Structure Determination", journal = j-IJQC, volume = "57", number = "4", pages = "801--810", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:48 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60418", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:DSIc, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "57", number = "5", pages = "I--??", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Champagne:1996:IDP, author = "Beno{\^\i}t Champagne and Jean-Marie Andr{\'e} and Yngve {\"O}hrn", title = "Ab Initio Dynamic Polarizabilities of Polymers. {I}. Hydrogen Chain Models", journal = j-IJQC, volume = "57", number = "5", pages = "811--821", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60427", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bonapasta:1996:HIS, author = "Aldo Amore Bonapasta and Lorenzo Pavesi", title = "Hydrogen Interaction with Shallow and Deep Centers in {GaAs}", journal = j-IJQC, volume = "57", number = "5", pages = "823--841", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60437", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nagy:1996:MIP, author = "L. Turi Nagy and D. Tunega and M. Li\v{s}ka", title = "Modeling of Interaction Properties of Surfaces of Phyllosilicates: {A} Theoretical Forecast of Adsorption Isotherms of Noble Gases at the Talc Surface", journal = j-IJQC, volume = "57", number = "5", pages = "843--849", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60438", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Starikov:1996:ICO, author = "E. B. Starikov", title = "Ab Initio Crystal Orbital Calculations on Three-Dimensional Crystals of Large Bioorganic Molecules and Polymers", journal = j-IJQC, volume = "57", number = "5", pages = "851--860", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60439", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Martins:1996:HHI, author = "Jo{\~a}o B. L. Martins and Juan Andr{\'e}s and Elson Longo and C. A. Taft", title = "{H2O} and {H2} Interaction with {ZnO} Surfaces: {A} {MNDO}, {AM1}, and {PM3} Theoretical Study with Large Cluster Models", journal = j-IJQC, volume = "57", number = "5", pages = "861--870", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60440", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Flamant:1996:RIE, author = "I. Flamant and D. H. Mosley and J. Delhalle and J. M. Andr{\'e} and J. G. Fripiat", title = "{RHF} Ab initio electronic and molecular structures of a {(\singlebond{}Be$_2$ \singlebond)$_\infty$} chain", journal = j-IJQC, volume = "57", number = "5", pages = "871--879", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60441", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fuks:1996:PDA, author = "David Fuks and Simon Dorfman", title = "Phase Diagram of Atom-Vacancy Solid Solution", journal = j-IJQC, volume = "57", number = "5", pages = "881--886", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60442", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Mikusik:1996:HCP, author = "Peter Miku\v{s}{\'\i}k and \v{S}te\v{e}p{\'a}n Pick and Norberto J. Castellani and Pierre L{\'e}gar{\'e} and Claude Demangeat", title = "Hydrogen chemisorption on {Pt\slash Ni} (111) systems", journal = j-IJQC, volume = "57", number = "5", pages = "887--896", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60443", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fuks:1996:EMP, author = "David Fuks and Simon Dorfman", title = "Effective Mixing Potentials and Ordering Thermodynamics of Alloys", journal = j-IJQC, volume = "57", number = "5", pages = "897--901", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60444", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Tchougreeff:1996:LRO, author = "A. L. Tchougr{\'e}eff and M. B. Darkhovskii", title = "Lattice Relaxation and Order in the Low-Spin to High-Spin Transitions in Molecular Crystals", journal = j-IJQC, volume = "57", number = "5", pages = "903--912", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60428", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Repyakh:1996:FET, author = "Irina Repyakh", title = "First $\pi$-electron transitions in finite polymethine chains", journal = j-IJQC, volume = "57", number = "5", pages = "913--918", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60429", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bishop:1996:MSQ, author = "R. F. Bishop and R. G. Hale and Y. Xian", title = "A Microscopic Study of the Quantum Critical Behavior of the Spin-1/2 Anisotropic {Heisenberg} Models", journal = j-IJQC, volume = "57", number = "5", pages = "919--927", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60430", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cheng:1996:ISS, author = "Vincent K. W. Cheng and Michaela Flock and Michael Ramek", title = "Ab Initio {SCF} Structure Investigation of $\beta$-Hydroxypropionic Acid and {3-Aminopropionamide}", journal = j-IJQC, volume = "57", number = "5", pages = "929--941", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60431", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Friedemann:1996:TSD, author = "R. Friedemann and C. Breitkopf", title = "Theoretical Studies on the Decarboxylation Reaction in Thiamin Catalysis", journal = j-IJQC, volume = "57", number = "5", pages = "943--948", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60432", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Aida:1996:IMS, author = "Misako Aida and Motohisa Kaneko and Michel Dupuis", title = "An Ab Initio {MO} Study on the Thymine Dimer and Its Radical Cation", journal = j-IJQC, volume = "57", number = "5", pages = "949--957", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60433", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Sponer:1996:DBA, author = "Ji\v{r}{\'\i} \v{S}poner and Pavel Hobza", title = "{DNA} Base Amino Groups and Their Role in Molecular Interactions: Ab Initio and Preliminary Density Functional Theory Calculations", journal = j-IJQC, volume = "57", number = "5", pages = "959--970", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60434", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{LaManna:1996:MSH, author = "Gianfranco {La Manna} and Giampaolo Barone", title = "The Molecular Structure of ${N}$-Hydroxyurea", journal = j-IJQC, volume = "57", number = "5", pages = "971--974", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60435", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Berendsen:1996:ANT, author = "Herman J. C. Berendsen and Janez Mavri", title = "Approach to Nonadiabatic Transitions by Density Matrix Evolution and Molecular Dynamics Simulations", journal = j-IJQC, volume = "57", number = "5", pages = "975--983", day = "5", month = mar, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:50 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60436", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:DSId, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "57", number = "6", pages = "XIII--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:VTCa, author = "Anonymous", title = "Volume Table of Contents", journal = j-IJQC, volume = "57", number = "6", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bracken:1996:IPT, author = "P. Bracken and J. {\v{C}}{\'\i}{\v{z}}ek", title = "Interpolant Polynomial Technique Applied to the {PPP} Model. {I}. Asymptotics for Excited States of Cyclic Polyenes in the Finite Cyclic {Hubbard} Model", journal = j-IJQC, volume = "57", number = "6", pages = "1019--1031", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60446", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cizek:1996:IPT, author = "J. {\v{C}}{\'\i}{\v{z}}ek and P. Bracken", title = "Interpolant Polynomial Technique Applied to the {PPP} Model. {II}. Testing the Interpolant Technique on the {Hubbard} Model", journal = j-IJQC, volume = "57", number = "6", pages = "1033--1048", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60448", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Mayer:1996:BFS, author = "I. Mayer and {\'A}. Vib{\'o}k and G. Hal{\'a}sz and P. Valiron", title = "A {BSSE}-free {SCF} algorithm for intermolecular interactions. {III}. {Generalization} for three-body systems and for using bond functions", journal = j-IJQC, volume = "57", number = "6", pages = "1049--1055", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60449", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Matsen:1996:SFQ, author = "F. A. Matsen", title = "Spin-free quantum chemistry. {XXVI}. {The Ising}, small-bipolaron theory of cuprate superconductivity", journal = j-IJQC, volume = "57", number = "6", pages = "1057--1066", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60450", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{DeVries:1996:STA, author = "Alex H. {De Vries} and Piet Th. {Van Duijnen}", title = "Solvatochromism of the $\pi*\leftarrow n$ transition of acetone by combined quantum mechanical--classical mechanical calculations", journal = j-IJQC, volume = "57", number = "6", pages = "1067--1076", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60451", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nunez:1996:ABE, author = "Marco A. N{\'u}{\~n}ez", title = "Asymptotic Behavior of Electron Densities and Computation of One-Electron Properties", journal = j-IJQC, volume = "57", number = "6", pages = "1077--1096", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60452", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Tkacz-Smiech:1996:MPS, author = "Katarzyna Tkacz-Smiech and Wieslaw S. Ptak and Andrzej Kolezynski", title = "Model Potentials in Studies of Atomic Electron Density Distribution", journal = j-IJQC, volume = "57", number = "6", pages = "1097--1106", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60453", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fang:1996:ISM, author = "De-Cai Fang and Xiao-Yuan Fu", title = "Ab initio studies on the mechanism of the fluoroketene-imine cycloaddition reaction: {Via} a {\em gauche\/} or {\em trans\/} intermediate", journal = j-IJQC, volume = "57", number = "6", pages = "1107--1114", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60454", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Berrondo:1996:CMI, author = "M. Berrondo and J. F. Rivas-Silva", title = "Cluster models of ionic crystals: {Band} gaps", journal = j-IJQC, volume = "57", number = "6", pages = "1115--1119", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60455", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schierbaum:1996:ESI, author = "K. D. Schierbaum and Wei-Xing Xu", title = "The electronic structure of intrinsic defects at {TiO$_2$} (110) surfaces: {An} ab initio molecular orbital study", journal = j-IJQC, volume = "57", number = "6", pages = "1121--1129", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:53 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60447", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schatz:1996:QMC, author = "G. C. Schatz and M. A. Ratner and K. B. Whaley", title = "Quantum Mechanics in Chemistry", journal = j-IJQC, volume = "57", number = "6", pages = "1131--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:VTPa, author = "Anonymous", title = "Volume Title Page", journal = j-IJQC, volume = "57", number = "6", pages = "1135--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIe, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "1", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Adhikari:1996:GRO, author = "S. Adhikari and D. N. Nath and S. P. Bhattacharyya", title = "Generalized {Rabi} Oscillations in a Three-Level Metastable System Under Periodic and Quasiperiodic Perturbations", journal = j-IJQC, volume = "58", number = "1", pages = "3--10", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60457", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Angulo:1996:MPA, author = "J. C. Angulo and R. J. Ya{\~n}ez and J. S. Dehesa and E. Romera", title = "Monotonicity Properties of the Atomic Charge Density Function", journal = j-IJQC, volume = "58", number = "1", pages = "11--21", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60459", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ley-Koo:1996:VRL, author = "E. Ley-Koo and S. Mateos-Cort{\'e}s and G. Villa-Torres", title = "Vibrational-Rotational Levels and {Franck--Condon} Factors of Diatomic Molecules via {Morse} Potentials in a Box", journal = j-IJQC, volume = "58", number = "1", pages = "23--28", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60460", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chandrasekher:1996:SBE, author = "Charu A. Chandrasekher and K. S. Griffith and Gregory I. Gellene", title = "Symmetry breaking and electron correlation in {O$_2^-$}, {O$_2$}, and {O$_2^+$}: {A} comparison of coupled cluster and quadratic configuration interaction approaches", journal = j-IJQC, volume = "58", number = "1", pages = "29--39", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60461", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jursic:1996:SNO, author = "Branko S. Jursic", title = "A Study of Nitrogen Oxides by Using Density Functional Theory and Their Comparison with Ab Initio and Experimental Data", journal = j-IJQC, volume = "58", number = "1", pages = "41--46", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60462", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bohm:1996:MDM, author = "Stanislav B{\"o}hm and Diana Antipova and Josef Kuthan", title = "Methanediol Decomposition Mechanisms: {A} Study Considering Various Ab Initio Approaches", journal = j-IJQC, volume = "58", number = "1", pages = "47--55", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60463", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chandra:1996:NSB, author = "A. K. Chandra and V. Sreedhara Rao", title = "Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction {H} $+$ {H$_2$} $\rightarrow$ {H$_2$} $+$ {H}", journal = j-IJQC, volume = "58", number = "1", pages = "57--65", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60464", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Tchougreeff:1996:QMMb, author = "A. L. Tchougr{\'e}eff", title = "Quantum Mechanical Models for Organometallic Reactivity", journal = j-IJQC, volume = "58", number = "1", pages = "67--84", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60465", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Dive:1996:PAM, author = "G. Dive and D. Dehareng and D. Peeters", title = "Proposition for the Acylation Mechanism of Serine Proteases: {A} One-Step Process?", journal = j-IJQC, volume = "58", number = "1", pages = "85--107", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60466", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bernardi:1996:ISD, author = "Fernando Bernardi and Andrea Bottoni and Rita Casadio and Piero Fariselli and Adelio Rigo", title = "An Ab Initio Study of the Dioxygen Binding Site of Hemocyanin: {A} Comparison Between {CASSCF}, {CASPT2}, and {DFT} Approaches", journal = j-IJQC, volume = "58", number = "1", pages = "109--119", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:55 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60458", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:DSIf, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "2", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Dunlap:1996:ADF, author = "Brett I. Dunlap", title = "Accurate Density Functional Calculations on Large Systems", journal = j-IJQC, volume = "58", number = "2", pages = "123--132", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60468", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Stewart:1996:ALM, author = "James J. P. Stewart", title = "Application of Localized Molecular Orbitals to the Solution of Semiempirical Self-Consistent Field Equations", journal = j-IJQC, volume = "58", number = "2", pages = "133--146", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60469", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{vanWullen:1996:UCE, author = "Christoph {Van W{\"u}llen}", title = "On the use of common effective core potentials in density functional calculations. {I}. {Test} calculations on transition-metal carbonyls", journal = j-IJQC, volume = "58", number = "2", pages = "147--152", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60470", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Monard:1996:HCQ, author = "G{\'e}rald Monard and Michel Loos and Vincent Th{\'e}ry and Kristofor Baka and Jean-Louis Rivail", title = "Hybrid Classical Quantum Force Field for Modeling Very Large Molecules", journal = j-IJQC, volume = "58", number = "2", pages = "153--159", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60471", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Soudackov:1996:GSM, author = "A. V. Soudackov and A. L. Tchougr{\'e}eff and I. A. Misurkin", title = "Ground-state multiplicities and {\em d-d\/} excitations of transition-metal complexes by effective {Hamiltonian} method", journal = j-IJQC, volume = "58", number = "2", pages = "161--173", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60472", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Zhidomirov:1996:SWM, author = "G. M. Zhidomirov and N. U. Zhanpeisov and I. L. Zilberberg and I. V. Yudanov", title = "On Some Ways of Modifying Semiempirical Quantum Chemical Methods", journal = j-IJQC, volume = "58", number = "2", pages = "175--184", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60473", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Seifert:1996:CMC, author = "G. Seifert and D. Porezag and Th. Frauenheim", title = "Calculations of Molecules, Clusters, and Solids with a Simplified {LCAO-DFT-LDA} Scheme", journal = j-IJQC, volume = "58", number = "2", pages = "185--192", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60474", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Derecskei-Kovacs:1996:NWF, author = "Agnes Derecskei-Kovacs and Dennis S. Marynick", title = "Nonempirical wave functions for very large molecules. {I}. {The PRDDO\slash M} method", journal = j-IJQC, volume = "58", number = "2", pages = "193--202", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60475", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{DeJong:1996:RCU, author = "W. A. {De Jong} and W. C. Nieuwpoort", title = "Relativity and the Chemistry of {UF}$_6$: {A} Molecular {Dirac--Hartree--Fock-CI} Study", journal = j-IJQC, volume = "58", number = "2", pages = "203--216", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:30:57 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60476", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:DSIg, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "3", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Pisani:1996:CTC, author = "Lorenzo Pisani and Laurent De Windt and Enrico Clementi", title = "Comments on the Topic ``Computation of Large Molecules''", journal = j-IJQC, volume = "58", number = "3", pages = "219--240", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60478", acknowledgement = ack-nhfb, } @Article{Ferrari:1996:SSD, author = "Anna Maria Ferrari and Gianfranco Pacchioni", title = "Size and Shape Dependence of the Electrostatic Potential in Cluster Models of the {MgO} (100) Surface", journal = j-IJQC, volume = "58", number = "3", pages = "241--250", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60479", acknowledgement = ack-nhfb, } @Article{Jansen:1996:MQC, author = "Georg Jansen and Fran{\c{c}}ois Colonna and J{\'a}nos G. {\'A}ngy{\'a}n", title = "Mixed Quantum-Classical Calculations on the Water Molecule in Liquid Phase: Influence of a Polarizable Environment on Electronic Properties", journal = j-IJQC, volume = "58", number = "3", pages = "251--265", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60480", acknowledgement = ack-nhfb, } @Article{Devemy:1996:SDM, author = "Jerome Devemy and Marie-Madeleine Rohmer and Marc Benard and Rene Ernenwein", title = "Standard and Direct Methods in Ab Initio {Hartree--Fock} Calculations: Application to Polyoxometallates, Organometallic Clusters, and Polypeptides", journal = j-IJQC, volume = "58", number = "3", pages = "267--281", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60481", acknowledgement = ack-nhfb, } @Article{Jug:1996:ESM, author = "Karl Jug", title = "Extension of Semiempirical Methods to Simulation of Surfaces", journal = j-IJQC, volume = "58", number = "3", pages = "283--295", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60482", acknowledgement = ack-nhfb, } @Article{Reinhardt:1996:EGS, author = "P. Reinhardt and B. A. He{\ss} and M. Caus{\'a}", title = "Electronic and Geometrical Structure of Bulk Rutile Studied with {Hartree--Fock} and Density Functional Methods", journal = j-IJQC, volume = "58", number = "3", pages = "297--306", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60483", acknowledgement = ack-nhfb, } @Article{Calais:1996:FES, author = "Jean-Louis Calais", title = "Finite and Extended Systems", journal = j-IJQC, volume = "58", number = "3", pages = "307--313", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:00 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60484", acknowledgement = ack-nhfb, } @Article{Weniger:1996:NSTb, author = "E. J. Weniger", title = "Nonlinear Sequence Transformations: {A} Computational Tool for Quantum Mechanical and Quantum Chemical Calculations", journal = j-IJQC, volume = "58", number = "3", pages = "319--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIh, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "4", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Nagy:1996:IEM, author = "{\'A}. Nagy and Robert G. Parr", title = "Information Entropy as a Measure of the Quality of an Approximate Electronic Wave Function", journal = j-IJQC, volume = "58", number = "4", pages = "323--327", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60486", acknowledgement = ack-nhfb, } @Article{Schirmer:1996:SCA, author = "J. Schirmer and F. Mertins", title = "Size Consistency of an Algebraic Propagator Approach", journal = j-IJQC, volume = "58", number = "4", pages = "329--339", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60489", acknowledgement = ack-nhfb, } @Article{Durand:1996:CST, author = "Philippe Durand and Ivana Paidarov{\'a}", title = "Convergence studies in the theory of effective {Hamiltonians}", journal = j-IJQC, volume = "58", number = "4", pages = "341--350", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60490", acknowledgement = ack-nhfb, } @Article{Byrman:1996:VBS, author = "Carsten P. Byrman and Joop H. van Lenthe", title = "A Valence Bond Study of the Oxygen Molecule", journal = j-IJQC, volume = "58", number = "4", pages = "351--360", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60491", acknowledgement = ack-nhfb, } @Article{Sola:1996:UIQ, author = "Miquel Sol{\`a} and Jordi Mestres and Josep M. Oliva and Miquel Duran and Ramon Carb{\'o}", title = "The Use of Ab Initio Quantum Molecular Self-Similarity Measures to Analyze Electronic Charge Density Distributions", journal = j-IJQC, volume = "58", number = "4", pages = "361--372", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60492", acknowledgement = ack-nhfb, } @Article{Mundim:1996:GOC, author = "Kleber C. Mundim and Constantino Tsallis", title = "Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing", journal = j-IJQC, volume = "58", number = "4", pages = "373--381", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60493", acknowledgement = ack-nhfb, } @Article{Thiagarajan:1996:ESA, author = "M. Thiagarajan and K. Iyakutti and E. Palaniyandi and M. Mahendran", title = "Electronic Structure of {Al}, {P}, {S}, and {Cl} Impurities in Silicon", journal = j-IJQC, volume = "58", number = "4", pages = "383--388", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60494", acknowledgement = ack-nhfb, } @Article{Kakkar:1996:CHT, author = "Rita Kakkar and Bhabani S. Padhi", title = "{C}$_3$ {H$_4$}: {Theoretical} study of structures and stabilities of isomers", journal = j-IJQC, volume = "58", number = "4", pages = "389--398", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60495", acknowledgement = ack-nhfb, } @Article{Senent:1996:SPI, author = "M. L. Senent", title = "Symmetry Properties of Inversion-Bending {Hamiltonian} of Dimethyl-Amine", journal = j-IJQC, volume = "58", number = "4", pages = "399--406", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60496", acknowledgement = ack-nhfb, } @Article{Shuto:1996:QHN, author = "Yoshito Shuto", title = "Quadratic Hyperpolarizabilities of Nitro-Substituted Pseudo-Linear Dye Molecules with Ethylenic and Azo Bridges", journal = j-IJQC, volume = "58", number = "4", pages = "407--418", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60487", acknowledgement = ack-nhfb, } @Article{Azavant:1996:QMC, author = "Patrick Azavant and Albert Lichanot and Michel Rerat and Cesare Pisani", title = "A Quantum-Mechanical Calculation of the Dynamic Structure Factors of Magnesium Difluoride", journal = j-IJQC, volume = "58", number = "4", pages = "419--429", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:02 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60488", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIi, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "5", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Blado:1996:STP, author = "Gardo Garnet Blado", title = "Supersymmetric Treatment of a Particle Subjected to a Ring-Shaped Potential", journal = j-IJQC, volume = "58", number = "5", pages = "431--439", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60498", acknowledgement = ack-nhfb, } @Article{Rudin:1996:RBC, author = "G. E. Rudin and M. Gadella", title = "Resonant Branch Cuts in a Generalized {Friedrichs} Model", journal = j-IJQC, volume = "58", number = "5", pages = "441--451", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60499", acknowledgement = ack-nhfb, } @Article{Satkovskiene:1996:ADM, author = "D. \v{S}atkovskien\.{e} and V. Gineityt\.{e}", title = "The application of the density matrix method for the investigation of the {\em trans\/}-effect of heteroatom in $\sigma$-electron systems", journal = j-IJQC, volume = "58", number = "5", pages = "453--459", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Wed Nov 01 08:45:36 2000", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60500", acknowledgement = ack-nhfb, } @Article{Khait:1996:TSE, author = "Yu. G. Khait and A. S. Averyanov", title = "Theoretical study of the external electric field effect on the {HeH$_2$} {(2$^1A\prime$)} metastable state", journal = j-IJQC, volume = "58", number = "5", pages = "461--469", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60501", acknowledgement = ack-nhfb, } @Article{Rosciszewski:1996:SEF, author = "K. Ro{\'s}ciszewski", title = "Simple Empirical Formulas and Good Quality Estimations for Electron Correlation Energies of Molecules and Molecular Clusters: First-Row Atom Molecules", journal = j-IJQC, volume = "58", number = "5", pages = "471--485", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60502", acknowledgement = ack-nhfb, } @Article{Banacky:1996:ENF, author = "Pavol Ba\v{n}ack{\'y} and Michal Svr\v{c}ek and Vojtech Sz{\"o}cs", title = "Effect of Nonadiabaticity on the {Fermi}-Edge Photoemission and Tunneling Spectra of Superconductors", journal = j-IJQC, volume = "58", number = "5", pages = "487--496", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60503", acknowledgement = ack-nhfb, } @Article{Starikov:1996:TDC, author = "E. B. Starikov", title = "Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. {I}. {Sodium} mononucleotide crystallohydrates", journal = j-IJQC, volume = "58", number = "5", pages = "497--515", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60504", acknowledgement = ack-nhfb, } @Article{Larsson:1996:CPI, author = "Sven Larsson and Lucia Rodriguez-Monge", title = "Conductivity in Polyacetylene. {II}. Ab Initio and Tight-Binding Calculations of Soliton Structure and Reorganization Energy in Ordered and Disordered Structures", journal = j-IJQC, volume = "58", number = "5", pages = "517--532", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:04 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60505", acknowledgement = ack-nhfb, } @Article{Brandt:1996:PBQ, author = "Siegmund Brandt and Hans Dieter Dahmen and H. Carlsen", title = "{The Picture Book of Quantum Mechanics, 2nd ed}", journal = j-IJQC, volume = "58", number = "5", pages = "533--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Silverman:1996:MTO, author = "M. P. Silverman and E. Sjoqvist", title = "More than One Mystery: Explorations in Quantum Interference", journal = j-IJQC, volume = "58", number = "5", pages = "535--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIj, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "58", number = "6", pages = "IX--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:VTCb, author = "Anonymous", title = "Volume Table of Contents", journal = j-IJQC, volume = "58", number = "6", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Ballhausen:1996:O, author = "C. J. Ballhausen", title = "Overture", journal = j-IJQC, volume = "58", number = "6", pages = "539--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Calais:1996:WSQ, author = "Jean-Louis Calais", title = "Wavelets --- Something for Quantum Chemistry?", journal = j-IJQC, volume = "58", number = "6", pages = "541--548", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60507", acknowledgement = ack-nhfb, } @Article{Lowdin:1996:SCP, author = "Per-Olov L{\"o}wdin", title = "Some Comments on the Properties of Unitary Transformations on Linear Spaces Having an Indefinite Metric and the Connection with the Theory of Spin", journal = j-IJQC, volume = "58", number = "6", pages = "549--568", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60513", acknowledgement = ack-nhfb, } @Article{OConnell:1996:DFP, author = "R. F. O'Connell", title = "Dissipative and Fluctuation Phenomena in Quantum Mechanics with Applications", journal = j-IJQC, volume = "58", number = "6", pages = "569--581", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60514", acknowledgement = ack-nhfb, } @Article{Ohrn:1996:BMB, author = "Yngve {\"O}hrn and Juan Oreiro and Erik Deumens", title = "Bond Making and Bond Breaking in Molecular Dynamics", journal = j-IJQC, volume = "58", number = "6", pages = "583--591", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60515", acknowledgement = ack-nhfb, } @Article{Rice:1996:NAC, author = "Stuart A. Rice and Meishan Zhao", title = "New Approaches to a Classical Theory of Unimolecular Reaction Rate", journal = j-IJQC, volume = "58", number = "6", pages = "593--635", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60516", acknowledgement = ack-nhfb, } @Article{Sarma:1996:GAP, author = "C. R. Sarma and M. A. H. Ahsan and Sten Rettrup", title = "A Graphical Approach to Permutation Group Representations for Many-Electron Systems", journal = j-IJQC, volume = "58", number = "6", pages = "637--643", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60517", acknowledgement = ack-nhfb, } @Article{Sutcliffe:1996:DIC, author = "Brian T. Sutcliffe", title = "The Development of the Idea of a Chemical Bond", journal = j-IJQC, volume = "58", number = "6", pages = "645--655", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60518", acknowledgement = ack-nhfb, } @Article{Berry:1996:MDP, author = "R. Stephen Berry", title = "Many-dimensional potential surfaces: {What} they imply and how to think about them", journal = j-IJQC, volume = "58", number = "6", pages = "657--670", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60519", acknowledgement = ack-nhfb, } @Article{Cotton:1996:ESM, author = "F. Albert Cotton and Xuejun Feng", title = "Electronic Structure and Metal-Metal Interaction in Edge- and Face-Sharing Bioctahedral Compounds of Molybdenum", journal = j-IJQC, volume = "58", number = "6", pages = "671--680", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60520", acknowledgement = ack-nhfb, } @Article{Dickson:1996:DFS, author = "Ross M. Dickson and Tom Ziegler", title = "A Density Functional Study of the Electronic Spectrum of Permanganate", journal = j-IJQC, volume = "58", number = "6", pages = "681--687", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60508", acknowledgement = ack-nhfb, } @Article{Goscinski:1996:MEM, author = "Osvaldo Goscinski and Lotten H{\"a}gg", title = "The Maximum Entropy Method and Relaxation for Multiple Collisions Involving Highly Charged Ions", journal = j-IJQC, volume = "58", number = "6", pages = "689--698", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60509", acknowledgement = ack-nhfb, } @Article{Lieb:1996:BAR, author = "Elliott H. Lieb and Bruno Nachtergaele", title = "Bond Alternation in Ring-Shaped Molecules: The Stability of the {Peierls} Instability", journal = j-IJQC, volume = "58", number = "6", pages = "699--706", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60510", acknowledgement = ack-nhfb, } @Article{Liebman:1996:ESH, author = "Joel F. Liebman and Per N. Skancke", title = "Evaluation of Strain in Heterosiliranes: Systematics, Surprises, and Problems", journal = j-IJQC, volume = "58", number = "6", pages = "707--715", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60511", acknowledgement = ack-nhfb, } @Article{Springborg:1996:TMB, author = "Michael Springborg", title = "Transfer Matrices, Band Structures, and Localized Orbitals in Quasi-One-Dimensional Systems", journal = j-IJQC, volume = "58", number = "6", pages = "717--731", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:07 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60512", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:VTPb, author = "Anonymous", title = "Volume Title Page", journal = j-IJQC, volume = "58", number = "6", pages = "733--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jun 3 06:50:07 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIk, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "1", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Koures:1996:ICE, author = "Antonios G. Koures and Frank E. Harris", title = "Improved Correlation Energy Functional", journal = j-IJQC, volume = "59", number = "1", pages = "3--6", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60522", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Stepanov:1996:DAP, author = "A. V. Stepanov and V. L. Tavgin", title = "Development of the Activation Process Model: Compensation Effect", journal = j-IJQC, volume = "59", number = "1", pages = "7--14", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60523", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{He:1996:SOMa, author = "Zhi He and Dieter Cremer", title = "Sixth-order many-body perturbation theory. {I}. {Basic} theory and derivation of the energy formula", journal = j-IJQC, volume = "59", number = "1", pages = "15--29", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60524", acknowledgement = ack-nhfb, } @Article{He:1996:SOMb, author = "Zhi He and Dieter Cremer", title = "Sixth-order many-body perturbation theory. {II}. {Implementation} and application", journal = j-IJQC, volume = "59", number = "1", pages = "31--55", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60525", acknowledgement = ack-nhfb, } @Article{He:1996:SOMc, author = "Zhi He and Dieter Cremer", title = "Sixth-order many-body perturbation theory. {III}. {Correlation} energies of size-extensive {MP6} methods", journal = j-IJQC, volume = "59", number = "1", pages = "57--69", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60526", acknowledgement = ack-nhfb, } @Article{He:1996:SOMd, author = "Zhi He and Dieter Cremer", title = "Sixth-order many-body perturbation theory. {IV}. {Improvement} of the {M{\o}ller--Plesset} correlation energy series by using {Pad{\'e}}, {Feenberg}, and other approximations up to sixth order", journal = j-IJQC, volume = "59", number = "1", pages = "71--95", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:09 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60527", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIl, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "2", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhao:1996:CCC, author = "Honggang Zhao and Yin Wang", title = "Calculation of the Coefficients of the Characteristic Polynomial from Its Subgraphs", journal = j-IJQC, volume = "59", number = "2", pages = "97--102", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60529", acknowledgement = ack-nhfb, } @Article{Bishop:1996:HOM, author = "David M. Bishop and Janusz Pipin", title = "High-Order Multipolar Hyperpolarizabilities with Imaginary Frequency for {H} and {He}", journal = j-IJQC, volume = "59", number = "2", pages = "103--108", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60530", acknowledgement = ack-nhfb, } @Article{Adhikari:1996:ALG, author = "S. Adhikari and P. Dutta and S. P. Bhattacharyya", title = "Applications of a Local Grid Method for Modeling Chemical Dynamics at a Mean-Field Level", journal = j-IJQC, volume = "59", number = "2", pages = "109--117", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60531", acknowledgement = ack-nhfb, } @Article{Corongiu:1996:RPE, author = "G. Corongiu and D. Estrin and G. Murgia and L. Paglieri and L. Pisani and G. Suzzi Valli and J. D. Watts and E. Clementi", title = "Revisiting the potential energy surface for {[H$_3$N $\cdots$ HCl]}: {An} ab initio and density functional theory investigation", journal = j-IJQC, volume = "59", number = "2", pages = "119--134", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60532", acknowledgement = ack-nhfb, } @Article{Wright:1996:ERI, author = "Jonathan D. Wright and Christopher A. Reynolds", title = "Energetics of Reactions Involving Radical Species in Solution: Calculation of Relative Electrode Potentials for Nitroimidazoles Using Density Functional and Continuum Methods", journal = j-IJQC, volume = "59", number = "2", pages = "135--145", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60533", acknowledgement = ack-nhfb, } @Article{Datta:1996:TEEa, author = "Sambhu N. Datta and Buddhadeb Mallik", title = "Transport of Excitation Energy in a Three-Dimensional Doped Molecular Crystal. {IV}. Fourth-Order Propagation, Exciton Clothing, and Exciton Diffusion", journal = j-IJQC, volume = "59", number = "2", pages = "147--165", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60534", acknowledgement = ack-nhfb, } @Article{Morley:1996:TAS, author = "John O. Morley", title = "A Theoretical Analysis of the Structure and Electronic Properties of 2-Nitrophenylcyanate and 2-Nitrophenylthiocyanate", journal = j-IJQC, volume = "59", number = "2", pages = "167--172", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:11 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60535", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIm, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "3", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Zhong:1996:RIT, author = "Shi-Jun Zhong and Yin-Gui Wang and Qian-Er Zhang", title = "Real Irreducible Tensorial Sets", journal = j-IJQC, volume = "59", number = "3", pages = "173--182", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60537", acknowledgement = ack-nhfb, } @Article{Taseli:1996:ETD, author = "H. Ta{\c{s}}eli and R. Eid", title = "Eigenvalues of the Two-Dimensional {Schr{\"o}dinger} Equation with Nonseparable Potentials", journal = j-IJQC, volume = "59", number = "3", pages = "183--201", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60538", acknowledgement = ack-nhfb, } @Article{Zhang:1996:ISS, author = "Ruiqin Zhang", title = "Improved Scheme to Solve the Atomic {Schr{\"o}dinger} Equation in Hyperspherical Coordinates", journal = j-IJQC, volume = "59", number = "3", pages = "203--207", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60539", acknowledgement = ack-nhfb, } @Article{Ishida:1996:AAR, author = "Kazuhiro Ishida", title = "{ACE} Algorithm for the Rapid Evaluation of the Electron-Repulsion Integral over {Gaussian-Type} Orbitals", journal = j-IJQC, volume = "59", number = "3", pages = "209--218", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60540", acknowledgement = ack-nhfb, } @Article{Bhattacharyya:1996:DOD, author = "K. Bhattacharyya and R. K. Pathak", title = "Degeneracy in One Dimension: Role of Singular Potentials", journal = j-IJQC, volume = "59", number = "3", pages = "219--226", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60541", acknowledgement = ack-nhfb, } @Article{Buemi:1996:CAR, author = "Giuseppe Buemi", title = "Conformational Analysis and Rotation Barriers of 2-Aminoethanethiol and 2-Aminoethanol: An Ab Initio Study", journal = j-IJQC, volume = "59", number = "3", pages = "227--237", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60542", acknowledgement = ack-nhfb, } @Article{Jankowski:1996:AVU, author = "K. Jankowski and P. Malinowski", title = "Application of the valence-universal coupled-cluster method based on various model spaces. {II}. {Nonstandard} solutions for {Be}", journal = j-IJQC, volume = "59", number = "3", pages = "239--249", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60543", acknowledgement = ack-nhfb, } @Article{Das:1996:TST, author = "G. P. Das and A. T. Yeates", title = "Transport of solitons in {\em trans\/}-polyacetylene", journal = j-IJQC, volume = "59", number = "3", pages = "251--257", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:13 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60544", acknowledgement = ack-nhfb, } @Article{Seminario:1996:MDF, author = "J. H. Seminario and P. Politzer and S. B. Trickey", title = "Modern Density Functional Theory --- {A} Tool for Chemistry, Vol 2 in the series ``{Theoretical and Computational Chemistry}''", journal = j-IJQC, volume = "59", number = "3", pages = "259--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIn, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "4", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Schmidt:1996:DDW, author = "Marius Schmidt and Fritz Parak and Giorgina Corongiu", title = "Density Distributions in the Water Shell of Myoglobin", journal = j-IJQC, volume = "59", number = "4", pages = "263--269", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60546", acknowledgement = ack-nhfb, } @Article{Blumhagen:1996:DTD, author = "K. Blumhagen and I. Muegge and E. W. Knapp", title = "Diffusion of Two Different Water Models and Thermal Conductivity in a Protein-Water System", journal = j-IJQC, volume = "59", number = "4", pages = "271--279", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60547", acknowledgement = ack-nhfb, } @Article{Alpert:1996:DHB, author = "Bernard Alpert and V{\'e}ronique Le Tilly and Serge Pin and Olivier Sire and Christian Zentz", title = "Do the Hemeproteins Behave as a Dissipative Structure?", journal = j-IJQC, volume = "59", number = "4", pages = "281--289", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60548", acknowledgement = ack-nhfb, } @Article{Fushman:1996:BDP, author = "David Fushman and R{\"u}diger Weisemann and Harald Th{\"u}ring and Oliver Ohlenschl{\"a}ger and Heinz R{\"u}terjans", title = "Backbone Dynamics of Proteins Studied by Two-Dimensional Heteronuclear {NMR} Spectroscopy and Molecular Dynamics Simulations", journal = j-IJQC, volume = "59", number = "4", pages = "291--300", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60549", acknowledgement = ack-nhfb, } @Article{Gilch:1996:CSF, author = "H. Gilch and R. Schweitzer-Stenner and W. Dreybrodt and M. Leone and A. Cupane and L. Cordone", title = "Conformational Substates of the {Fe$_2^+$-His F$_8$} Linkage in Deoxymyoglobin and Hemoglobin Probed in Parallel by the {Raman} Band of the {Fe-His} Stretching Vibration and the Near-Infrared Absorption Band {III}", journal = j-IJQC, volume = "59", number = "4", pages = "301--313", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60550", acknowledgement = ack-nhfb, } @Article{Smith:1996:NPD, author = "Lorna J. Smith and Christopher M. Dobson", title = "{NMR} and Protein Dynamics", journal = j-IJQC, volume = "59", number = "4", pages = "315--332", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60551", acknowledgement = ack-nhfb, } @Article{Jamin:1996:PII, author = "Nad{\`e}ge Jamin and V{\'e}ronique Le Tilly and Loussinee Zargarian and Anne Bostad and Iris Besan{\c{c}}on-Yoshpe and Pierre-No{\"e}l Lirsac and Odd S. Gabrielsen and Flavio Toma", title = "Preliminary Investigation of the Interaction Between the {R2R3} {DNA} Binding Domain of the Oncoprotein {c-Myb} and {DNA} Fragments", journal = j-IJQC, volume = "59", number = "4", pages = "333--341", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60552", acknowledgement = ack-nhfb, } @Article{Saba:1996:AQX, author = "Giuseppe Saba and Mariano Casu and Adolfo Lai", title = "Application of quadrupolar $^{131}${Xe}-{NMR} relaxation to the study of macromolecular systems", journal = j-IJQC, volume = "59", number = "4", pages = "343--348", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:15 MDT 1999", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60553", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIo, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "5", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Aug 16 13:12:40 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Penotti:1996:GOB, author = "Fabio E. Penotti", title = "Generalization of the Optimized-Basis-Set Multi-Configuration Spin-Coupled Method for the Ab Initio Calculation of Atomic and Molecular Electronic Wave Functions", journal = j-IJQC, volume = "59", number = "5", pages = "349--378", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60555", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Zimpel:1996:TAM, author = "Zbigniew Zimpel and Paul G. Mezey", title = "A Topological Analysis of Molecular Shape and Structure", journal = j-IJQC, volume = "59", number = "5", pages = "379--390", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60556", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Campbell:1996:IFE, author = "Loudon Campbell and F. A. Matsen", title = "The {Ising} Free-Energy Functional", journal = j-IJQC, volume = "59", number = "5", pages = "391--400", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60557", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Morley:1996:CFD, author = "John O. Morley", title = "Calculation of the Frequency-Dependent Hyperpolarizability of Donor-Acceptor Azabutadienes", journal = j-IJQC, volume = "59", number = "5", pages = "401--407", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60558", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Gal:1996:PSC, author = "Jean-Fran{\c{c}}ois Gal and Ilmar Koppel and Riho Kurg and Pierre-Charles Maria", title = "{PM3} Semiempirical Calculations of Lithium-Cation and Proton Affinities for {XYZPO} and {XYSO$_2$} Compounds", journal = j-IJQC, volume = "59", number = "5", pages = "409--420", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60559", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ye:1996:ISR, author = "Song Ye and Shushan Dai", title = "Ab initio study on the reaction of {Y$^+$} + {NH$_3\rightarrow$Y$^+$ NH} + {H$_2$}", journal = j-IJQC, volume = "59", number = "5", pages = "421--426", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:18 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60560", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anonymous:1996:DSIp, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "59", number = "6", pages = "VII--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:VTCc, author = "Anonymous", title = "Volume Table of Contents", journal = j-IJQC, volume = "59", number = "6", pages = "I--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Bergstrom:1996:CSD, author = "Robert Bergstr{\"o}m and Sten Lunell and Leif A. Eriksson", title = "Comparative Study of {DFT} Methods Applied to Small Titanium\slash Oxygen Compounds", journal = j-IJQC, volume = "59", number = "6", pages = "427--443", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60562", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cohen:1996:UAM, author = "Joel M. Cohen and David Z. Goodson", title = "Unified Approach to Molecular Structure and Molecular Vibrations", journal = j-IJQC, volume = "59", number = "6", pages = "445--456", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60563", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kawabe:1996:PIF, author = "H. Kawabe and H. Nagao and K. Nishikawa", title = "Path Integral Formulation for Many-Electron System", journal = j-IJQC, volume = "59", number = "6", pages = "457--469", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60564", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Panin:1996:CIS, author = "A. I. Panin and K. V. Simon", title = "Configuration Interaction Spaces with Arbitrary Restrictions on Orbital Occupancies", journal = j-IJQC, volume = "59", number = "6", pages = "471--475", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60565", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Simos:1996:VSA, author = "T. E. Simos and G. Tougelidis", title = "A Variable-Step Algorithm for Computing Eigenvalues of the Radial {Schr{\"o}dinger} Equation", journal = j-IJQC, volume = "59", number = "6", pages = "477--485", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60566", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Su:1996:HLA, author = "Yu-Nung Su and Ming-Sung Tsai and San-Yan Chu", title = "{H}$^+$, {Li}$^+$, and {Na}$^+$ Affinity Study of {N$_2$}, {P}$_2$, and Their Isoelectronic Species", journal = j-IJQC, volume = "59", number = "6", pages = "487--493", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60567", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jursic:1996:CBD, author = "Branko S. Jursic and Robin M. Martin", title = "Calculation of Bond Dissociation Energies for Oxygen Containing Molecules by Ab Initio and Density Functional Theory Methods", journal = j-IJQC, volume = "59", number = "6", pages = "495--501", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:20 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60568", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Iachello:1996:ATM, author = "F. Iachello and R. D. Levine and J. Linderberg", title = "Algebraic Theory of Molecules", journal = j-IJQC, volume = "59", number = "6", pages = "503--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Mon Jan 4 07:52:47 MST 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Gdanitz:1996:FMR, author = "R. J. Gdanitz and R. Rohse", title = "A Formulation of Multiple-Reference {CI} with Terms Linear in the Interelectronic Distances. {II}. An Alternative Ansatz", journal = j-IJQC, volume = "59", number = "6", pages = "505--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:VTPc, author = "Anonymous", title = "Volume Title Page", journal = j-IJQC, volume = "59", number = "6", pages = "507--??", month = "????", year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Anonymous:1996:DSIq, author = "Anonymous", title = "Diskette Submission Instructions", journal = j-IJQC, volume = "60", number = "1", pages = "I--??", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{Cook:1996:RM, author = "D. Cook and B. T. Sutcliffe", title = "{Roy McWeeny}", journal = j-IJQC, volume = "60", number = "1", pages = "1--??", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Fri Oct 11 05:33:43 MDT 1996", bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc.bib", acknowledgement = ack-nhfb, } @Article{McWeeny:1996:ISS, author = "Roy McWeeny", title = "Inside Story --- Some Scientific Reminiscences", journal = j-IJQC, volume = "60", number = "1", pages = "3--19", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60570", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Singh:1996:ACS, author = "Harjinder Singh and N. Sukumar and B. M. Deb", title = "``Atom'' as a Complex System: One- and Two-Dimensional Cellular Automata Simulations", journal = j-IJQC, volume = "60", number = "1", pages = "21--28", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60581", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Zakrzewski:1996:CPM, author = "V. G. Zakrzewski and J. V. Ortiz and Jeffrey A. Nichols and Dodi Heryadi and Danny L. Yeager and Joseph T. Golab", title = "Comparison of Perturbative and Multiconfigurational Electron Propagator Methods", journal = j-IJQC, volume = "60", number = "1", pages = "29--36", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60592", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Anderson:1996:NMH, author = "Norman Anderson and Brian T. Sutcliffe", title = "The Nuclear Motion {Hamiltonian} for a Tetratomic Molecule Considered as a Combination of an Atom and a Triatom", journal = j-IJQC, volume = "60", number = "1", pages = "37--46", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60603", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Wilson:1996:DBS, author = "S. Wilson", title = "Distributed Basis Sets of $s$-Type {Gaussian} Functions for Molecular Electronic Structure Calculations: Applications of the {Gaussian} Cell Model to One-Electron Polycentric Linear Molecular Systems", journal = j-IJQC, volume = "60", number = "1", pages = "47--57", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60614", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{John:1996:CNS, author = "P. E. John and R. B. Mallion", title = "Calculating the Number of Spanning Trees in a Labeled Planar Molecular Graph Whose Inner Dual is a Tree", journal = j-IJQC, volume = "60", number = "1", pages = "59--66", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60625", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Amos:1996:BPU, author = "A. T. Amos", title = "Bond Properties Using a Modern Version of the {Drude} Model", journal = j-IJQC, volume = "60", number = "1", pages = "67--74", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60626", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Ponec:1996:PAP, author = "Robert Ponec and Karl Jug", title = "Population Analysis of Pair Densities: {A} New Way of Visualization of Molecular Structure", journal = j-IJQC, volume = "60", number = "1", pages = "75--82", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60627", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Huzinaga:1996:IMP, author = "S. Huzinaga", title = "The Ab Initio Model Potential Method and the Optimized Orbitals for the Multiconfiguration Self-Consistent-Field -- Configuration Interaction Approach", journal = j-IJQC, volume = "60", number = "1", pages = "83--90", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60628", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Rettrup:1996:RSG, author = "Sten Rettrup and Ruben Pauncz", title = "Representations of the Symmetric Group Generated by Projected Spin Functions: {A} Graphical Approach", journal = j-IJQC, volume = "60", number = "1", pages = "91--98", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60571", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Rees:1996:LFS, author = "D. Rees and G. G. Hall", title = "Localized Functions on a Sphere", journal = j-IJQC, volume = "60", number = "1", pages = "99--108", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60572", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Micha:1996:TEM, author = "David A. Micha", title = "Time-Evolution of Multiconfiguration Density Functions Driven by Nuclear Motions", journal = j-IJQC, volume = "60", number = "1", pages = "109--118", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60573", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nicolaides:1996:SSA, author = "Cleanthes A. Nicolaides", title = "The State-Specific Approach to the Solution of Problems of Electronic Structure and Dynamics Involving Excited States", journal = j-IJQC, volume = "60", number = "1", pages = "119--129", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60574", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Valdemoro:1996:CCT, author = "C. Valdemoro", title = "Contracting and Calculating Traces Over the {$N$}-Electron Space: Two Powerful Tools for Obtaining Averages", journal = j-IJQC, volume = "60", number = "1", pages = "131--139", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60575", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{DelRe:1996:CTB, author = "Giuseppe {Del Re}", title = "Charge Transfer Between a Molecule and an Infinite Electron Reservoir in the {MO} Scheme", journal = j-IJQC, volume = "60", number = "1", pages = "141--146", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60576", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Sarma:1996:ECS, author = "C. R. Sarma and M. A. H. Ahsan", title = "Electron Correlation Studies: {Rumer} Basis Approach", journal = j-IJQC, volume = "60", number = "1", pages = "147--156", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60577", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Gianinetti:1996:MRE, author = "E. Gianinetti and M. Raimondi and E. Tornaghi", title = "Modification of the {Roothaan} Equations to Exclude {BSSE} from Molecular Interaction Calculations", journal = j-IJQC, volume = "60", number = "1", pages = "157--166", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60578", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cimiraglia:1996:MBM, author = "Renzo Cimiraglia", title = "Many-body multireference {M{\o}ller--Plesset} and {Epstein--Nesbet} perturbation theory: {Fast} evaluation of second-order energy contributions", journal = j-IJQC, volume = "60", number = "1", pages = "167--171", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60579", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Baxter:1996:MFH, author = "Carol A. Baxter and David B. Cook", title = "Molecular Fragments and the Hybrid Basis", journal = j-IJQC, volume = "60", number = "1", pages = "173--183", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60580", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Karwowski:1996:EMH, author = "Jacek Karwowski and Dorota Biel{\'\i}nska-Wa\.{z} and Jacek Jurkowski", title = "Eigenvalues of Model {Hamiltonian} Matrices from Spectral Density Distribution Moments: The {Heisenberg} Spin {Hamiltonian}", journal = j-IJQC, volume = "60", number = "1", pages = "185--193", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60582", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Berthier:1996:NOS, author = "G. Berthier and M. Defranceschi and G. Tsoucaris", title = "Note on Origin-Shift Invariants and Phase Constraints for Momentum Space Wave Functions", journal = j-IJQC, volume = "60", number = "1", pages = "195--199", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60583", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Avery:1996:MSP, author = "John Avery and Tom B{\o}rsen Hansen", title = "A Momentum-Space Picture of the Chemical Bond", journal = j-IJQC, volume = "60", number = "1", pages = "201--211", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60584", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Poshusta:1996:DMC, author = "R. D. Poshusta and D. B. Kinghorn", title = "Density Matrices for Correlated {Gaussians}: Helium and Dipositronium", journal = j-IJQC, volume = "60", number = "1", pages = "213--224", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60585", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Raimondi:1996:OSC, author = "M. Raimondi and M. Sironi and J. Gerratt and D. L. Cooper", title = "Optimized Spin-Coupled Virtual Orbitals", journal = j-IJQC, volume = "60", number = "1", pages = "225--233", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60586", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kutzelnigg:1996:EEP, author = "Werner Kutzelnigg and Stefan Vogtner", title = "Extremal Electron Pairs", journal = j-IJQC, volume = "60", number = "1", pages = "235--248", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60587", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lazzeretti:1996:MMP, author = "Paolo Lazzeretti and Riccardo Zanasi", title = "Molecular Magnetic Properties via Formal Annihilation of Paramagnetic Contribution to Electronic Current Density", journal = j-IJQC, volume = "60", number = "1", pages = "249--259", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60588", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Mukhopadhyay:1996:GSP, author = "Atri Mukhopadhyay", title = "On a General System-Partitioning in the Many-Electron Correlation Problem", journal = j-IJQC, volume = "60", number = "1", pages = "261--271", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60589", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Adams:1996:LVS, author = "William H. Adams", title = "On the Limits of Validity of the Symmetrized {Rayleigh--Schr{\"o}dinger} Perturbation Theory", journal = j-IJQC, volume = "60", number = "1", pages = "273--285", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60590", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nagaoka:1996:EBM, author = "Masataka Nagaoka and Naoto Yoshida and Tokio Yamabe", title = "On the Equivalence Between the Microscopic Frictional Theory and Transition-State Theory", journal = j-IJQC, volume = "60", number = "1", pages = "287--295", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60591", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cammi:1996:TDV, author = "R. Cammi and J. Tomasi", title = "Time-Dependent Variational Principle for Nonlinear {Hamiltonians} and Its Application to Molecules in the Liquid Phase", journal = j-IJQC, volume = "60", number = "1", pages = "297--306", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60593", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{March:1996:MPS, author = "N. H. March", title = "Momentum and Position Space Densities in Many-Electron Systems", journal = j-IJQC, volume = "60", number = "1", pages = "307--320", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60594", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Nordio:1996:CDA, author = "P. L. Nordio and A. Polimeno", title = "Classical Description of Activated Conformational Processes in Molecular Systems Coupled to Solvent Degrees of Freedom", journal = j-IJQC, volume = "60", number = "1", pages = "321--329", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60595", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Kryachko:1996:LME, author = "Eugene S. Kryachko", title = "{Lagrangian} many-electron molecular dynamics --- {A} modern tool for attacking the chemical bond: {The} physics behind the equations", journal = j-IJQC, volume = "60", number = "1", pages = "331--346", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60596", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chaudhuri:1996:SAC, author = "R. Chaudhuri and B. Datta and K. Das and D. Mukherjee", title = "A Spin-Adapted Coupled-Cluster Based Linear Response Theory for Double Ionization Potentials", journal = j-IJQC, volume = "60", number = "1", pages = "347--358", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60597", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Altmann:1996:CAS, author = "S. L. Altmann", title = "{Clifford} Algebra, Symmetries, and Vectors", journal = j-IJQC, volume = "60", number = "1", pages = "359--372", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60598", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bader:1996:UEC, author = "R. F. W. Bader and T. A. Keith", title = "Use of Electron Charge and Current Distributions in the Determination of Atomic Contributions to Magnetic Properties", journal = j-IJQC, volume = "60", number = "1", pages = "373--379", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60599", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chakrabarti:1996:PLL, author = "Aparna Chakrabarti and S. Ramasesha", title = "Properties of the Low-Lying Electronic States of Phenanthrene: Exact {PPP} Results", journal = j-IJQC, volume = "60", number = "1", pages = "381--391", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60600", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cunningham:1996:CBO, author = "Terence P. Cunningham and David L. Cooper and Joseph Gerratt and Peter B. Karadakov and Mario Raimondi", title = "Chemical Bonding in Oxohalides of Hypercoordinate Nitrogen and Phosphorus", journal = j-IJQC, volume = "60", number = "1", pages = "393--400", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60601", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Fujimoto:1996:TBC, author = "Hiroshi Fujimoto and Ken Sakata and Kenichi Fukui", title = "Transient Bonds and Chemical Reactivity of Molecules", journal = j-IJQC, volume = "60", number = "1", pages = "401--408", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60602", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Cacelli:1996:DPC, author = "I. Cacelli and R. Moccia", title = "Differential Photoionization Cross Section Calculations for {HI} Using the Random-Phase Approximation with {$L^2$} Basis Functions", journal = j-IJQC, volume = "60", number = "1", pages = "409--419", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60604", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Morrison:1996:CBH, author = "Robert C. Morrison and Wei Tong and Orville W. {Day Jr.}", title = "Chemical Bonding in the Hydrogen Molecule", journal = j-IJQC, volume = "60", number = "1", pages = "421--431", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60605", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{DaSilva:1996:TCG, author = "Clarissa O. {Da Silva} and F{\'a}bio Eduardo C. Teixeira and Jos{\'e} Andr{\'e} T. Azevedo and Edilson C. Da Silva and Marco Antonio Chaer Nascimento", title = "Theoretical Characterization of the Ground State of the Alkaline-Earth Monocarbides: Ordering of the Two Lower-Lying States of the {BeC}, {MgC}, and {CaC} Molecules", journal = j-IJQC, volume = "60", number = "1", pages = "433--438", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60606", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Schmider:1996:NSE, author = "Hartmut Schmider and Jens Peder Dahl", title = "Nodal Structure of the Electronic {Wigner} Function of Many-Electron Atoms and Molecules", journal = j-IJQC, volume = "60", number = "1", pages = "439--452", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60607", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Roeggen:1996:IPS, author = "I. R{\o}eggen and J. Alml{\"o}f", title = "Interatomic potential for the {$X^1\Sigma^+_g$} state of {Be$_2$}", journal = j-IJQC, volume = "60", number = "1", pages = "453--466", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60608", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Tarroni:1996:LES, author = "Riccardo Tarroni and Paolo Palmieri and Pavel Rosmus", title = "On the Lowest Electronic States of the {C$_2$F} Radical", journal = j-IJQC, volume = "60", number = "1", pages = "467--473", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60609", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Lamanna:1996:GOS, author = "Ugo T. Lamanna and Nicola Durante and Carla Guidotti and Giovanni P. Arrighini", title = "Generalized Oscillator Strengths of Polyatomic Molecules. {II}. {NH}$_3$", journal = j-IJQC, volume = "60", number = "1", pages = "475--486", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60610", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Jaszunski:1996:MCF, author = "Micha{\l} Jaszu{\'n}ski and Antonio Rizzo", title = "{MCSCF} Calculation of the Frequency-Dependent Hyperpolarizability of the Lithium Atom", journal = j-IJQC, volume = "60", number = "1", pages = "487--492", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60611", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Smeyers:1996:SMO, author = "Yves G. Smeyers and A. Gonz{\'a}lez-Guerra and J. Mart{\'\i}n-Gonz{\'a}lez and P. Fern{\'a}ndez-Serra", title = "A Study of the Molecular Orbital Localization into an Extended {Hartree--Fock} Approach: Application to the {BeH$_2$} Ground State", journal = j-IJQC, volume = "60", number = "1", pages = "493--504", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60612", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Bearpark:1996:PES, author = "Michael J. Bearpark and Fernando Bernardi and Massimo Olivucci and Michael A. Robb", title = "Potential Energy Surfaces of Pseudoaromatic Molecules: An {MMVB} and {CASSCF} Study of Pentalene", journal = j-IJQC, volume = "60", number = "1", pages = "505--512", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60613", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Li:1996:BLA, author = "Xiangzhu Li and Josef Paldus", title = "Bond Length Alternation in Cyclic Polyenes. {VII}. Valence Bond Theory Approach", journal = j-IJQC, volume = "60", number = "1", pages = "513--527", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60615", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Raynes:1996:CCS, author = "W. T. Raynes and M. Nightingale", title = "Calculation of $^{13}${C} shielding of the isotopomers {CH$_3$Cl}, {CH$_2$DCl}, {CHD$_2$Cl}, and {CD$_3$Cl}", journal = j-IJQC, volume = "60", number = "1", pages = "529--534", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60616", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Chattaraj:1996:ECP, author = "Pratim K. Chattaraj and Swapan K. Ghosh and Shubin Liu and Robert G. Parr", title = "Exchange-Correlation Potential and Excited-State Density Functional Theory", journal = j-IJQC, volume = "60", number = "1", pages = "535--543", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60617", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Karadakov:1996:MVB, author = "Peter B. Karadakov and Joseph Gerratt and David L. Cooper and Mario Raimondi and Maurizio Sironi", title = "Modern Valence-Bond Description of the Electronic Structure of Benzocyclobutadiene", journal = j-IJQC, volume = "60", number = "1", pages = "545--552", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60618", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Harcourt:1996:IVS, author = "Richard D. Harcourt", title = "Increased-Valence Structures and Hypervalent Molecules", journal = j-IJQC, volume = "60", number = "1", pages = "553--566", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60619", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Dahl:1996:SAP, author = "Tor Dahl and Per N. Skancke", title = "Structural Aspects of a Possible Transannular Interaction in Silatranes and Azasilatranes: An Ab Initio Study", journal = j-IJQC, volume = "60", number = "1", pages = "567--578", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/journalfinder.html", URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=60620", acknowledgement = ack-nhfb, journalabr = "Int J Quant Chem", } @Article{Measures:1996:MSE, author = "Peter T. Measures and Neil L. Allan and David L. Cooper", title = "Momentum-space electron densities --- localized orbitals in hydrocarbons, boranes, and transition metal complexes", journal = j-IJQC, volume = "60", number = "1", pages = "579--592", day = "5", month = oct, year = "1996", CODEN = "IJQCB2", ISSN = "0020-7608 (print), 1097-461X (electronic)", bibdate = "Tue Aug 3 08:31:22 MDT 1999", bibsource = "Compendex database; https://www.math.utah.edu/pub/tex/bib/ijqc.bib; http://www3.interscience.wiley.com/jour