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Egil A. Hylleraas The Schrödinger Two-Electron Atomic
Problem . . . . . . . . . . . . . . . . 1--33
J. C. Slater Energy Band Calculations by the
Augmented Plane Wave Method . . . . . . 35--58
F. A. Matsen Spin-Free Quantum Chemistry . . . . . . 59--114
R. Daudel On the Basis of the Main Methods of
Calculating Molecular Electronic Wave
Functions . . . . . . . . . . . . . . . 115--143
Sadhan Basu Theory of Solvent Effects on Molecular
Electronic Spectra . . . . . . . . . . . 145--169
Peter G. Lykos The Pi-Electron Approximation . . . . . 171--201
Y. I'Haya Recent Developments in the Generalized
Hückel Method . . . . . . . . . . . . . . 203--240
G. G. Hall Accuracy of Calculated Atomic and
Molecular Properties . . . . . . . . . . 241--254
Joseph O. Hirschfelder and
W. Byers Brown and
Saul T. Epstein Recent Developments in Perturbation
Theory . . . . . . . . . . . . . . . . . 255--374
Anonymous Author Index . . . . . . . . . . . . . . 375--381
Anonymous Subject Index . . . . . . . . . . . . . 382--385
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to the Volume . . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
S. F. Boys and
P. Rajagopal Quantum Calculations: Which Are
Accumulative in Accuracy, Unrestricted
in Expansion Functions, and Economical
in Computation . . . . . . . . . . . . . 1--24
Inga Fischer-Hjalmars Zero Differential Overlap in $ \pi
$-Electron Theories . . . . . . . . . . 25--46
S. M. Blinder Theory of Atomic Hyperfine Structure . . 47--91
R. McWeeny and
E. Steiner The Theory of Pair-Correlated Wave
Functions . . . . . . . . . . . . . . . 93--117
Laurens Jansen Quantum Chemistry and Crystal Physics:
Stability of Crystals of Rare Gas Atoms
and Alkali Halides in Terms of
Three-Atom and Three-Ion Exchange
Interactions . . . . . . . . . . . . . . 119--194
Herbert Jehle Charge Fluctuation Interactions in
Molecular Biophysics . . . . . . . . . . 195--212
Per-Olov Löwdin Quantum Genetics and the Aperiodic
Solid. Some Aspects of the Biological
Problems of Heredity, Mutations, Aging
and Tumors in View of the Quantum Theory
of the DNA Molecule . . . . . . . . . . 213--360
Anonymous Author Index . . . . . . . . . . . . . . 361--368
Anonymous Subject Index . . . . . . . . . . . . . 369--372
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
R. K. Nesbet Approximate Hartree--Fock Calculations
on Small Molecules . . . . . . . . . . . 1--24
David M. Bishop Single-Center Molecular Wave Functions 25--59
Frank E. Harris Molecular Orbital Theory . . . . . . . . 61--127
H. Margenau and
J. Stamper Nonadditivity of Intermolecular Forces 129--160
R. Daudel Quantum Theory of Chemical Reactivity 161--208
S. Brato\vz Electronic Theories of Hydrogen Bonding 209--237
Kimio Ohno Molecular Orbital Calculations of $ \pi
$ Electron Systems . . . . . . . . . . . 239--322
Per-Olov Löwdin Quantum Theory of Time-Dependent
Phenomena Treated by the Evolution
Operator Technique . . . . . . . . . . . 323--381
Anonymous Author Index . . . . . . . . . . . . . . 383--388
Anonymous Subject Index . . . . . . . . . . . . . 389--392
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xiii--xvi
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
Bela A. Lengyel Functional Analysis for Quantum
Theorists . . . . . . . . . . . . . . . 1--82
A. J. Coleman The Symmetric Group Made Easy . . . . . 83--108
Donald H. Kobe Field Theoretic Approach to Atomic
Helium . . . . . . . . . . . . . . . . . 109--140
T. M. Bieniewski and
T. K. Krueger and
S. J. Czyzak Atomic Intensities: a Comparison of
Theoretical and Experimental $f$-Values
for ZnI, CdI and HgI . . . . . . . . . . 141--152
Lionel Goodman and
Bernard J. Laurenzi Probability of Singlet-Triplet
Transitions . . . . . . . . . . . . . . 153--169
J. P. Dahl and
C. J. Ballhausen Molecular Orbital Theories of Inorganic
Complexes . . . . . . . . . . . . . . . 170--226
Masao Kotani Paramagnetic Properties and Electronic
Structure of Iron in Heme Proteins . . . 227--266
Alberte Pullman and
Bernard Pullman Aspects of the Electronic Structure of
the Purine and Pyrimidine Bases of the
Nucleic Acids and of Their Interactions 267--325
Anonymous Author Index . . . . . . . . . . . . . . 327--331
Anonymous Subject Index . . . . . . . . . . . . . 332--334
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xiii--xiv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
R. Daudel Some Aspects of the Quantum Theory of
Photochemical Reactivity of Organic
Molecules . . . . . . . . . . . . . . . 1--26
M. J. Feinberg and
Klaus Ruedenberg and
Ernest L. Mehler The Origin of Binding and Antibinding in
the Hydrogen Molecule-Ion . . . . . . . 27--98
W\lodzimierz Ko\los Adiabatic Approximation and Its Accuracy 99--133
E. E. Nikitin The Theory of Nonadiabatic Transitions:
Recent Development with Exponential
Models . . . . . . . . . . . . . . . . . 135--184
Per-Olov Löwdin On the Nonorthogonality Problem . . . . 185--199
W. A. Bingel and
W. Kutzelnigg Symmetry Properties of Reduced Density
Matrices and Natural $p$-States . . . . 201--218
D. J. Klein and
C. H. Carlisle and
F. A. Matsen Symmetry Adaptation to Sequences of
Finite Groups . . . . . . . . . . . . . 219--260
Arnold C. Wahl and
G. Das The Method of Optimized Valence
Configurations: a Reasonable Application
of The Multiconfiguration
Self-Consistent-Field Technique to the
Quantitative Description of Chemical
Bonding . . . . . . . . . . . . . . . . 261--296
Anonymous Author Index . . . . . . . . . . . . . . 297--301
Anonymous Subject Index . . . . . . . . . . . . . 302--303
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xiii--xv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
John C. Slater Statistical Exchange-Correlation in the
Self-Consistent Field . . . . . . . . . 1--92
Claude Aslangul and
Raymond Constanciel and
Raymond Daudel and
Philemon Kottis Aspects of the Localizability of
Electrons in Atoms and Molecules: Loge
Theory and Related Methods . . . . . . . 93--141
Dennis J. Caldwell and
Henry Eyring Magnetic Circular Dichroism and
Diamagnetic Molecules . . . . . . . . . 143--158
Sadhan Basu and
Purnendranath Sen Collective Electron Oscillation in
Pi-Electron Systems . . . . . . . . . . 159--175
Hiroshi Fujimoto and
Kenichi Fukui Molecular Orbital Theory of Chemical
Reactions . . . . . . . . . . . . . . . 177--201
Bruno Linder and
David A. Rabenold Unified Treatment of van der Waals
Forces between Two Molecules of
Arbitrary Sizes and Electron
Delocalizations . . . . . . . . . . . . 203--233
Ernest R. Davidson Natural Orbitals . . . . . . . . . . . . 235--266
Klaus Ruedenberg and
Ronald D. Poshusta Matrix Elements and Density Matrices for
Many-Electron Spin Eigenstates Built
from Orthonormal Orbitals . . . . . . . 267--298
F. Weinhold Upper and Lower Bounds to
Quantum-Mechanical Properties . . . . . 299--331
Ralph E. Christoffersen \em Ab Initio Calculations on Large
Molecules . . . . . . . . . . . . . . . 333--393
Anonymous Author Index . . . . . . . . . . . . . . 395--408
Anonymous Subject Index . . . . . . . . . . . . . 409--413
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xii--xvi
Anonymous Contributors to This Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
E. O. Steinborn and
K. Ruedenberg Rotation and Translation of Regular and
Irregular Solid Spherical Harmonics . . 1--81
E. O. Steinborn Molecular Integrals between Real and
between Complex Atomic Orbitals . . . . 83--112
G. A. Gallup The Symmetric Groups and Calculation of
Energies of $n$-Electron Systems in Pure
Spin States . . . . . . . . . . . . . . 113--141
Keith H. Johnson Scattered-Wave Theory of the Chemical
Bond . . . . . . . . . . . . . . . . . . 143--185
Sigeru Huzinaga and
Denis McWilliams and
Antonio A. Cantu Projection Operators in Hartree--Fock
Theory . . . . . . . . . . . . . . . . . 187--220
A. E. S. Green An Analytic Independent Particle Model
for Atoms. I. Initial Studies . . . . . 221--262
J. N. Bass and
A. E. S. Green and
J. H. Wood An Analytic Independent Particle Model
for Atoms. II. Modified Hartree--Fock
Calculations for Atoms . . . . . . . . . 263--275
R. A. Berg and
A. E. S. Green An Analytic Independent Particle Model
for Atoms. III. Ionization of Rare Gas
Atoms by Electrons in the Born
Approximation . . . . . . . . . . . . . 277--288
A. T. Amos and
B. L. Burrows Solvent-Shift Effects on Electronic
Spectra and Excited-State Dipole Moments
and Polarizabilities . . . . . . . . . . 289--313
A. C. Hurley Thermochemistry in the Hartree--Fock
Approximation . . . . . . . . . . . . . 315--334
Robert Rein On Physical Properties and Interactions
of Polyatomic Molecules: With
Application to Molecular Recognition in
Biology . . . . . . . . . . . . . . . . 335--396
János J. Ladik Quantum Theory of DNA: Summary of
Results and Study Program . . . . . . . 397--445
Anonymous Author Index . . . . . . . . . . . . . . 447--454
Anonymous Subject Index . . . . . . . . . . . . . 455--457
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xiii--xvi
Anonymous Contributors to This Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
J. Serre Symmetry Groups of Nonrigid Molecules 1--36
William I. Salmon Genealogical Electronic Spin
Eigenfunctions and Antisymmetric
Many-Electron Wavefunctions Generated
Directly from Young Diagrams . . . . . . 37--94
Giuseppe Del Re Current Problems and Perspectives in the
MO--LCAO Theory of Molecules . . . . . . 95--136
Christian Klixbüll Jòrgensen Photoelectron Spectra Showing Relaxation
Effects in the Continuum and
Electrostatic and Chemical Influences of
the Surrounding Atoms . . . . . . . . . 137--182
G. Berthier Some Recent Developments in the Theory
of Coordination Compounds of Metals . . 183--230
David A. Micha Effective Hamiltonian Methods for
Molecular Collisions . . . . . . . . . . 231--287
Anonymous Subject Index . . . . . . . . . . . . . 289--291
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents of Previous Volumes . . . . . . xiii--xvii
Anonymous List of Contributors . . . . . . . . . . ix--ix
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Brian O'Leary and
Brian J. Duke and
James E. Eilers Utilization of Transferability in
Molecular Orbital Theory . . . . . . . . 1--67
Sigrid D. Peyerimhoff and
Robert J. Buenker A Series of Electronic Spectral
Calculations Using Nonempirical CI
Techniques . . . . . . . . . . . . . . . 69--104
J. Paldus and
J. \vCí\vzek Time-Independent Diagrammatic Approach
to Perturbation Theory of Fermion
Systems . . . . . . . . . . . . . . . . 105--197
William A. Lester, Jr. Coupled-Channel Studies of Rotational
and Vibrational Energy Transfer by
Collision . . . . . . . . . . . . . . . 199--214
R. K. Nesbet Theory of Low Energy Electron Scattering
by Complex Atoms . . . . . . . . . . . . 215--297
Anonymous Subject Index . . . . . . . . . . . . . 299--300
Anonymous Contents of Previous Volumes . . . . . . 301--304
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous List of Contributors . . . . . . . . . . vii--viii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Philip Coppens and
Edwin D. Stevens Accurate X-Ray Diffraction and Quantum
Chemistry: The Study of Charge Density
Distributions . . . . . . . . . . . . . 1--35
Per Kaijser and
Vedene H. Smith, Jr. Evaluation of Momentum Distributions and
Compton Profiles for Atomic and
Molecular Systems . . . . . . . . . . . 37--76
Hans Kleinpoppen Analysis of Electron--Atom Collisions 77--141
Jacob Katriel and
Ruben Pauncz Theoretical Interpretation of Hund's
Rule . . . . . . . . . . . . . . . . . . 143--185
B. H. Brandow Linked-Cluster Perturbation Theory for
Closed- and Open-Shell Systems . . . . . 187--249
Bernard Pullman Quantum-Mechanical Approach to the
Conformational Basis of Molecular
Pharmacology . . . . . . . . . . . . . . 251--328
Anonymous Subject Index . . . . . . . . . . . . . 329--333
Anonymous Contents of Previous Volumes . . . . . . 335--338
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . ix--ix
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
R. A. Bonham and
J. S. Lee and
R. Kennerly and
W. St. John Experimental Measurements of Charge and
Momentum Densities, Generalized
Oscillator Strengths, and Excitation
Frequencies . . . . . . . . . . . . . . 1--32
Sadhan Basu Convergence Limit in the Electronic
Spectra of Linear Polyenes . . . . . . . 33--49
Christian Klixbüll Jòrgensen Kossel Isoelectronic Series and
Photoelectron Spectra . . . . . . . . . 51--91
Dennis Caldwell and
Henry Eyring Localized Orbitals in Spectroscopy . . . 93--114
Eolo Scrocco and
Jacopo Tomasi Electronic Molecular Structure,
Reactivity and Intermolecular Forces: An
Euristic Interpretation by Means of
Electrostatic Molecular Potentials . . . 115--193
Tokio Yamabe and
Akitomo Tachibana and
Kenichi Fukui Complex Eigenvalue Problems in Atoms and
Molecules . . . . . . . . . . . . . . . 195--221
F. A. Matsen The Unitary Group and the Many-Body
Problem . . . . . . . . . . . . . . . . 223--250
G. Drukarev The Zero-Range Potential Model and Its
Application in Atomic and Molecular
Physics . . . . . . . . . . . . . . . . 251--274
Jens Oddershede Polarization Propagator Calculations . . 275--352
Pekka Pyykkö Relativistic Quantum Chemistry . . . . . 353--409
Gunnar Sperber Fundamentals of Equilibrium
Thermodynamics and Statistical Mechanics 411--478
Anonymous Subject Index . . . . . . . . . . . . . 479--482
Anonymous Contents of Previous Volumes . . . . . . 483--487
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
David M. Bishop and
Lap M. Cheung Accurate One- and Two-Electron Diatomic
Molecular Calculations . . . . . . . . . 1--42
Y. J. I'Haya and
Tetsuo Morikawa Variational Approach to Orthogonality
and Normality of Basis Ket-Vectors . . . 43--63
Jean-Marie André Quantum Mechanical Methods for Regular
Polymers . . . . . . . . . . . . . . . . 65--102
M. Simonetta and
A. Gavezzotti The Cluster Approach in Theoretical
Study of Chemisorption . . . . . . . . . 103--158
Ramon Carbó and
Odd Gropen Open Shell SCF Theory: An \em ab Initio
Study of Some Interstellar Molecules . . 159--187
István Mayer The Spin-Projected Extended
Hartree--Fock Method . . . . . . . . . . 189--262
Per-Olov Löwdin Molecular Structure Calculations . . . . 263--316
Anonymous Index . . . . . . . . . . . . . . . . . 317--320
Anonymous Contents of Previous Volumes . . . . . . 321--325
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Y. Öhrn and
G. Born Molecular Electron Propagator Theory and
Calculations . . . . . . . . . . . . . . 1--88
Zden\vek Slanina Chemical Isomerism and Its Contemporary
Theoretical Description . . . . . . . . 89--153
Bruno Klahn Review of the Linear Independence
Properties of Infinite Sets of Functions
Used in Quantum Chemistry . . . . . . . 155--209
Ji-Min Yan Symmetry Rules in the Graph Theory of
Molecular Orbitals . . . . . . . . . . . 211--241
Anonymous Index . . . . . . . . . . . . . . . . . 243--245
Anonymous Contents of Previous Volumes . . . . . . 246--251
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Eugene S. Kryachko Symmetry Properties of Reduced Density
Matrices . . . . . . . . . . . . . . . . 1--61
R. F. W. Bader and
T. T. Nguyen-Dang Quantum Theory of Atoms in Molecules ---
Dalton Revisited . . . . . . . . . . . . 63--124
K. V. Dinesha and
C. R. Sarma and
S. Rettrup Group Theoretical Techniques and the
Many-Electron Problem . . . . . . . . . 125--168
Curtis L. Shoemaker and
Robert E. Wyatt Feshbach Resonances in Chemical
Reactions . . . . . . . . . . . . . . . 169--240
Anonymous Index . . . . . . . . . . . . . . . . . 241--242
Anonymous Contents of Previous Volumes . . . . . . 243--248
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
M. V. Basilevsky and
V. M. Ryaboy Quantum Dynamics of Linear Triatomic
Reactions . . . . . . . . . . . . . . . 1--83
I. B. Bersuker and
V. Z. Polinger Vibronic Interactions and the
Jahn--Teller Effect . . . . . . . . . . 85--160
Miklós Kertész Electronic Structure of Polymers . . . . 161--214
Ramon Carbó and
Llorenç Domingo and
Josep-Jordi Peris Elementary Unitary MO Transformations
and SCF Theory . . . . . . . . . . . . . 215--265
Anonymous Index . . . . . . . . . . . . . . . . . 267--272
Anonymous Contents of Previous Volumes . . . . . . 273--277
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editors . . . . . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Inga Fischer-Hjalmars and
Anita Henriksson-Enflo Metals in Biology: An Attempt at
Classification . . . . . . . . . . . . . 1--41
A. Dedieu and
M.-M. Rohmer and
A. Veillard Ab Initio Calculations of
Metalloporphyrins . . . . . . . . . . . 43--95
D. P. Craig and
T. Thirunamachandran Radiation Molecule Interactions in
Chemical Physics . . . . . . . . . . . . 97--160
A. A. Ovchinnikov and
M. Ya. Ovchinnikova Problems of Nonlinear Radiationless
Processes in Chemistry . . . . . . . . . 161--227
G. A. Gallup and
R. L. Vance and
J. R. Collins and
J. M. Norbeck Practical Valence-Bond Calculations . . 229--272
Anonymous Index . . . . . . . . . . . . . . . . . 273--280
Anonymous Contents of Previous Volumes . . . . . . 281--285
Anonymous Contributors . . . . . . . . . . . . . . vii--viii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Georges Leroy The Theoretical Approach to Some
Chemical Problems . . . . . . . . . . . 1--95
Eugene S. Kryachko and
Toshikatsu Koga Modern Aspects of Diatomic Interaction
Theory . . . . . . . . . . . . . . . . . 97--223
Jean-Louis Calais Gap Equations and Instabilities for
Extended Systems . . . . . . . . . . . . 225--250
Kazuyoshi Tanaka and
Tokio Yamabe Electronic Structure of Conductive
Conjugated Systems and Their
Physicochemical Properties . . . . . . . 251--284
Per-Olov Löwdin Some Aspects on the Hamiltonian and
Liouvillian Formalism, the Special
Propagator Methods, and the Equation of
Motion Approach . . . . . . . . . . . . 285--334
Anonymous Index . . . . . . . . . . . . . . . . . 335--338
Anonymous Contents of Previous Volumes . . . . . . 339--344
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors to this Volume . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
I. B. Bersuker and
I. Ya. Ogurtsov The Jahn--Teller Effect in Dipole
(Multipole) Moments and Polarizabilities
of Molecules . . . . . . . . . . . . . . 1--84
Jozef S. Kwiatkowski and
Theresa Julia Zielinski and
Robert Rein Quantum-Mechanical Prediction of
Tautomeric Equilibria . . . . . . . . . 85--130
W. J. Briels and
A. P. J. Jansen and
A. Van Der Avoird Dynamics of Molecular Crystals . . . . . 131--206
Mark R. Hoffmann and
Henry F. Schaefer III A Full Coupled-Cluster Singles, Doubles,
and Triples Model for the Description of
Electron Correlation . . . . . . . . . . 207--279
Stanislaw A. Kucharski and
Rodney J. Bartlett Fifth-Order Many-Body Perturbation
Theory and Its Relationship to Various
Coupled-Cluster Approaches . . . . . . . 281--344
Anonymous Index . . . . . . . . . . . . . . . . . 345--350
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
B. G. Adams and
J. \vCí\vzek and
J. Paldus Lie Algebraic Methods and Their
Applications to Simple Quantum Systems 1--85
Per-Olov Löwdin On the Change of Spectra Associated with
Unbounded Similarity Transformations of
a Many-Particle Hamiltonian and the
Occurrence of Resonance States in the
Method of Complex Scaling. Part I.
General Theory . . . . . . . . . . . . . 87--138
Walter C. Ermler and
Richard B. Ross and
Phillip A. Christiansen Spin-Orbit Coupling and Other
Relativistic Effects in Atoms and
Molecules . . . . . . . . . . . . . . . 139--182
Trygve Helgaker and
Poul Jòrgensen Analytical Calculation of Geometrical
Derivatives in Molecular Electronic
Structure Theory . . . . . . . . . . . . 183--245
B\vretislav Friedrich and
Zden\vek Havlas and
Zden\vek Herman and
Rudolf Zahradník Theoretical Studies of Reaction
Mechanisms in Chemistry . . . . . . . . 247--288
I. G. Kaplan and
V. N. Smutny $ \beta $-Decay-Induced Rearrangement of
the Molecular Electron Shell and the
Problem of Determining the Neutrino Rest
Mass . . . . . . . . . . . . . . . . . . 289--348
Anonymous Index . . . . . . . . . . . . . . . . . 349--365
Anonymous Announcement of New Format . . . . . . . xiii--xiii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Announcement of New Format . . . . . . . xiii--xiii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
M. A. Van Hove and
S.-W. Wang and
D. F. Ogletree and
G. A. Somorjai The State of Surface Structural
Chemistry: Theory, Experiment and
Results . . . . . . . . . . . . . . . . 1--184
Per-Olov Löwdin and
Piotr Froelich and
Manoj Míshra On the Change of Spectra Associated with
Unbounded Similarity Transformations of
a Many-Particle Hamiltonian and the
Occurrence of Resonance States in the
Method of Complex Scaling. Part II.
Applications to the Hartree--Fock Scheme
Based on the Bi-Variational Principle 185--237
John D. Head and
Michael C. Zerner Newton Based Optimization Methods for
Obtaining Molecular Conformation . . . . 239--290
Debashis Mukherjee and
Sourav Pal Use of Cluster Expansion Methods in the
Open-Shell Correlation Problem . . . . . 291--373
Ramon Carbó and
Joan Miró and
Llorenç Domingo and
Juan J. Novoa Jacobi Rotations: a General Procedure
for Electronic Energy Optimization . . . 375--441
Anonymous Index . . . . . . . . . . . . . . . . . 443--453
Anonymous Announcement of New Format . . . . . . . xiii--xiii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Samuel B. Trickey Introduction . . . . . . . . . . . . . . 1--5
P. C. Hohenberg and
Walter Kohn and
L. J. Sham The Beginnings and Some Thoughts on the
Future . . . . . . . . . . . . . . . . . 7--26
John E. Harriman Density and Density Matrices in Density
Functional Theory . . . . . . . . . . . 27--46
Eduardo V. Ludeña and
Jaime Keller Density Matrix Foundations of Density
Functional Theory: The Importance of
Pure-State $N$-Representability in the
Derivation of Extended Kohn--Sham
Equations . . . . . . . . . . . . . . . 47--67
Mel Levy Constrained-Search Formulation And
Recent Coordinate Scaling In
Density-Functional Theory . . . . . . . 69--95
M. Schlüter and
L. J. Sham Density-Functional Theory of the Band
Gap . . . . . . . . . . . . . . . . . . 97--112
John P. Perdew Size-Consistency, Self-Interaction
Correction, and Derivative Discontinuity
in Density Functional Theory . . . . . . 113--134
L. N. Oliveira Density Functional Treatment of Excited
States . . . . . . . . . . . . . . . . . 135--154
Mark S. Hybertsen and
Steven G. Louie Self-Energy Approach to Quasiparticle
Energies Using a Density Functional
Treatment of Dielectric Screening . . . 155--174
David C. Langreth and
S. H. Vosko Response Functions and Nonlocal
Approximations . . . . . . . . . . . . . 175--199
Leonard Kleinman and
Viraht Sahni Density-Gradient Expansions . . . . . . 201--234
G. Vignale and
Mark Rasolt and
D. J. W. Geldart Magnetic Fields and Density Functional
Theory . . . . . . . . . . . . . . . . . 235--253
E. K. U. Gross and
W. Kohn Time-Dependent Density Functional Theory 255--291
Weitao Yang Integral Formulation of Density
Functional Theory . . . . . . . . . . . 293--302
Jerzy Cioslowski Density Functional Reformulation of
Molecular Orbital Theories . . . . . . . 303--316
B. I. Dunlap and
N. Rösch The Gaussian-Type Orbitals Density
Functional Approach to Finite Systems 317--339
Roy G. Gordon and
Richard LeSar Local Density Functional Theories of
Ionic and Molecular Solids . . . . . . . 341--363
R. C. Albers and
A. M. Boring and
J. C. Boettger LDA Applications to the Properties of
Periodic Systems . . . . . . . . . . . . 365--398
Anonymous Index . . . . . . . . . . . . . . . . . 399--405
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Edited Board . . . . . . . . . . . . . . ??
George G. Hall The Lennard-Jones Paper of 1929 and the
Foundations of Molecular Orbital Theory 1--6
Horacio Grinberg and
Julio Marañon The Feynman Path Integral Formalism:
Atomic and Molecular Electronic
Structure . . . . . . . . . . . . . . . 7--123
D. E. Ellis and
J. Guo and
H.-P. Cheng and
J. J. Low Transition Metal Clusters: Electronic
Structure and Interaction With Hydrogen
and Oxides . . . . . . . . . . . . . . . 125--165
Jan Geertsen and
Steffen Eriksen and
Jens Oddershede Some Aspects of The Coupled Cluster
Based Polarization Propagator Method . . 167--209
Shridhar R. Gadre and
Rajeev K. Pathak Bounds to Atomic and Molecular Energy
Functionals . . . . . . . . . . . . . . 211--300
Jan Almlöf and
Peter R. Taylor Atomic Natural Orbital (ANO) Basis Sets
for Quantum Chemical Calculations . . . 301--373
Anonymous Index . . . . . . . . . . . . . . . . . 375--385
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Hans Ågren and
Amary Cesar and
Christoph-Maria Liegener Theory of Molecular Auger Spectra . . . 1--82
Per-Olov Löwdin On Linear Algebra, the Least Square
Method, and the Search for Linear
Relations by Regression Analysis in
Quantum Chemistry and Other Sciences . . 83--126
J. D. Louck and
L. C. Biedenharn Canonical and Noncanonical Methods in
Applications of Group Theory to Physical
Problems . . . . . . . . . . . . . . . . 127--204
Jürgen Gauss and
Dieter Cremer Analytical Energy Gradients in
Mòller--Plesset Perturbation and
Quadratic Configuration Interaction
Methods: Theory and Application . . . . 205--299
A. B. Sannigrahi \em Ab Initio Molecular Orbital
Calculations of Bond Index and Valency 301--351
Anonymous Index . . . . . . . . . . . . . . . . . 353--363
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Yves G. Smeyers Introduction to Group Theory for
Non-Rigid Molecules . . . . . . . . . . 1--77
Per-Olov Löwdin and
István Mayer Some Studies of the General
Hartree--Fock Method . . . . . . . . . . 79--114
Ramon Carbó and
Emili Besalú Many Center AO Integral Evaluation Using
Cartesian Exponential Type Orbitals
(CETO'S) . . . . . . . . . . . . . . . . 115--237
Sherif El-Basil and
Milan Randi\'c Equivalence of Mathematical Objects of
Interest in Chemistry and Physics . . . 239--290
Anonymous Index . . . . . . . . . . . . . . . . . 291--298
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
David M. Bishop Aspects of Non-Linear Optical
Calculations . . . . . . . . . . . . . . 1--45
P. P. Schmidt The Mechanics of Ionic Motion in
Molecular Channels . . . . . . . . . . . 47--139
Peter M. W. Gill Molecular Integrals over Gaussian Basis
Functions . . . . . . . . . . . . . . . 141--205
Wolfgang Förner Soliton Dynamics in trans-Polyacetylene 207--252
Ramon Carbó and
Blanca Calabuig and
Leonel Vera and
Emili Besalú Molecular Quantum Similarity:
Theoretical Framework, Ordering
Principles, and Visualization Techniques 253--313
Anonymous Index . . . . . . . . . . . . . . . . . 315--320
Anonymous Advisory Editors . . . . . . . . . . . . ??
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
P. Lazzeretti and
M. Defranceschi and
G. Berthier Rototranslational and Virial Sum Rules
for Geometrical Derivatives of
Second-Order Properties and Nuclear
Electric Hypershieldings . . . . . . . . 1--34
Michaël Deleuze and
Joseph Delhalle and
Barry T. Pickup and
Jean-Louis Calais Size-Consistency and Size-Intensivity
Aspects of Many-Body Green's-Function
Calculations on Polymers:
Characterization of the Convergence of
Direct Lattice Self-Energy Summations 35--98
Sason Shaik and
Philippe C. Hiberty Valence Bond Mixing and Curve Crossing
Diagrams in Chemical Reactivity and
Bonding . . . . . . . . . . . . . . . . 99--163
Yi Luo and
Hans Ågren and
Poul Jòrgensen and
Kurt V. Mikkelsen Response Theory and Calculations of
Molecular Hyperpolarizabilities . . . . 165--237
Peter Raychev Quantum Groups: Application to Nuclear
and Molecular Spectroscopy . . . . . . . 239--357
Anonymous Index . . . . . . . . . . . . . . . . . 359--367
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
F. A. Matsen Freeon Dynamics: a Novel Theory of Atoms
and Molecules . . . . . . . . . . . . . 1--70
Hans Ågren and
Olav Vahtras and
Boris Minaev Response Theory and Calculations of
Spin-Orbit Coupling Phenomena in
Molecules . . . . . . . . . . . . . . . 71--162
Paul G. Mezey Functional Groups in Quantum Chemistry 163--222
Manoj K. Mishra and
Milan N. Medikeri Characterization of Shape and Auger
Resonances Using The Dilated One
Electron Propagator Method . . . . . . . 223--295
Bernd Engels and
Leif A. Eriksson and
Sten Lunell Recent Developments in Configuration
Interaction and Density Functional
Theory Calculations of Radical Hyperfine
Structure . . . . . . . . . . . . . . . 297--369
Per-Olov Löwdin Some Properties of Linear Functionals
and Adjoint Operators . . . . . . . . . 371--397
Anonymous Index . . . . . . . . . . . . . . . . . 399--407
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Dedication . . . . . . . . . . . . . . . viii--viii
Anonymous Editorial Board . . . . . . . . . . . . ??
The Editors Apology . . . . . . . . . . . . . . . . viii--viii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Jacek Kobus Diatomic Molecules: Exact Solutions of
HF Equations . . . . . . . . . . . . . . 1--14
Xiangzhu Li and
Josef Paldus Perturbation Theory for Low-Spin
Open-Shell States . . . . . . . . . . . 15--32
C. Valdemoro and
L. M. Tel and
E. Pérez-Romero The Contracted Schrödinger Equation ---
Some Results . . . . . . . . . . . . . . 33--46
S. Wilson and
D. Moncrieff Distributed Gaussian Basis Sets: Some
Recent Results and Prospects . . . . . . 47--63
B. T. Sutcliffe The Nuclear Motion Problem in Molecular
Physics . . . . . . . . . . . . . . . . 65--80
Florian Müller-Plathe Combining Quantum Chemistry and
Molecular Simulation . . . . . . . . . . 81--87
Kaline Coutinho and
Sylvio Canuto Solvent Effects from a Sequential
Monte-Carlo --- Quantum Mechanical
Approach . . . . . . . . . . . . . . . . 89--105
John R. Sabin Energy Deposition of Swift Alphas in
Neon: An Electron Nuclear Dynamics Study 107--118
Robert Moszynski and
Tino G. A. Heijmen and
Paul E. S. Wormer and
Ad van der Avoird Theoretical Modeling of Spectra and
Collisional Processes of Weakly
Interacting Complexes . . . . . . . . . 119--140
Mati Karelson Quantum Chemical Treatment of Molecules
in Condensed Disordered Media . . . . . 141--157
Dorota Bieli\'nska-W\ka\.z and
Jacek Karwowski Determining the Shapes of Molecular
Electronic Bands from Their Intensity
Distribution Moments . . . . . . . . . . 159--169
Tatiana Korona and
Robert Moszynski and
Bogumi\l Jeziorski Convergence of Symmetry-Adapted
Perturbation Theory for the Interaction
Between Helium Atoms and Between a
Hydrogen Molecule and a Helium Atom . . 171--188
M. Klobukowski and
G. H. F. Diercksen and
J. M. García de la Vega Electron Affinity of SF$_6$ . . . . . . 189--203
C. Lavín and
I. Martin The Oxonium Rydberg Radical: Electronic
Transitions . . . . . . . . . . . . . . 205--218
Borislava Batandjieva and
Ingrid Miadoková and
Ivan Cernu\vsák An \em ab initio study of four-membered
rings. Boranes HBXYBH; (X, $ {Y} $ = C,
N, O) . . . . . . . . . . . . . . . . . 219--234
Rudolf Janoschek SiN$_2$ and SiN$_4$ Molecules: An ab
Initio Study of Molecular and Electronic
Structure, Stability, and IR Activity 235--245
P. W. Fowler and
S. A. Peebles and
A. C. Legon A Sternheimer-Like Response Property of
the Bromine Molecule: Electric Field
Dependence of the Br Field Gradient . . 247--256
Maria Barysz and
Miroslav Urban Molecular Properties of Boron-Coinage
Metal Dimers: BCu, BAg, BAu . . . . . . 257--272
E. Kochanski and
R. Kelterbaum and
S. Klein and
M. M. Rohmer and
A. Rahmouni Decades of Theoretical Work on
Protonated Hydrates . . . . . . . . . . 273--291
Oscar N. Ventura and
Martina Kieninger and
Kenneth Irving Density Functional Theory: a Useful Tool
for the Study of Free Radicals . . . . . 293--309
B. G. Wybourne Guesses --- Hunches --- Formulae ---
Discoveries . . . . . . . . . . . . . . 311--318
F. J. Smith and
M. Sullivan and
J. Collis and
S. Loughlin Applying Artificial Intelligence in
Physical Chemistry . . . . . . . . . . . 319--328
W\lodzis\law Duch Artificial Intelligence Support for
Computational Chemistry . . . . . . . . 329--343
P. L. Kilpatrick and
N. S. Scott Abstract Data Types In The Construction
Of Knowledge-Based Quantum Chemistry
Software . . . . . . . . . . . . . . . . 345--359
Anonymous Index . . . . . . . . . . . . . . . . . 361--370
Anonymous Contributors . . . . . . . . . . . . . . xii--xiv
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Conference Participants . . . . . . . . xvii--xviii
Anonymous Editorial Board . . . . . . . . . . . . ??
Geerd H. F. Diercksen Introductory Remarks . . . . . . . . . . xix--xix
Jacek Karwowski and
John R. Sabin Preface . . . . . . . . . . . . . . . . xv--xvi
Arne Rosén Twenty to thirty years of DV--X$ \alpha
$ calculations: a survey of accuracy and
applications . . . . . . . . . . . . . . 1--47
Hirohiko Adachi Electronic State Calculation of
Transition Metal Cluster . . . . . . . . 49--81
H. Yukawa and
M. Morinaga The Nature of the Chemical Bond in
Hydrogen Storage Compounds . . . . . . . 83--108
B. Fricke and
W.-D. Sepp and
T. Bastug and
S. Varga and
K. Schulze and
J. Anton and
V. Pershina Use of the DV--X$ \alpha $-Method in the
Field of Superheavy Atoms . . . . . . . 109--121
Rika Sekine and
Hirohide Nakamatsu and
Takeshi Mukoyama and
Jun Onoe and
Masaru Hirata and
Masayoshi Kurihara and
Hirohiko Adachi Electronic Structures of Metal Carbides
TiC and UC: Similarity and Dissimilarity 123--136
Gennady L. Gutsev Numerical Pseudopotentials within DV--X$
\alpha $ Framework . . . . . . . . . . . 137--157
Ágnes Nagy Density Functional Theory for Excited
States . . . . . . . . . . . . . . . . . 159--178
Hirohiko Adachi Theoretical Calculation of Molecular
Photoelectron Spectrum by the
First-Principles DV--X$ \alpha $
Molecular Orbital Method . . . . . . . . 179--192
Hitoshi Kimura and
Syunji Imanaga and
Yoshinori Hayafuji and
Hirohiko Adachi The Electronic Structure of Silicon
Clusters . . . . . . . . . . . . . . . . 193--206
I. Cserny Studies of the Valence Band of
Tetrahedral Oxyanions . . . . . . . . . 207--232
Y. Kowada and
D. E. Ellis Application of the Embedded Cluster
Method to the Electronic State of
Silicate Glasses . . . . . . . . . . . . 233--251
Masao Takahashi and
Gao-Chao Lai and
Katsuhiro Ohta and
Fumikazu Kanamaru Bond Strength and Thermal Stability of
Transition Metal Nitrides . . . . . . . 253--268
Kimichika Fukushima and
Hiroshi Endo Electronic States of Impurities and
Their Effect on Material Properties . . 269--283
Masao Morishita and
Koichiro Koyama and
Akinori Hatamoto and
Masahiko Morinaga and
Hirohiko Adachi Electronic States of Oxygen Ions of
Molten Slags Used for Iron and Steel
Making . . . . . . . . . . . . . . . . . 285--296
Takeshi Mukoyama and
Kazuo Taniguchi and
Hirohiko Adachi X-Ray Emission in Molecules . . . . . . 297--328
Jun Kawai DV--X$ \alpha $ Calculation of X-Ray
Emission Spectra . . . . . . . . . . . . 329--355
Seiichi Yamashita and
Manabu Fujiwara and
Yuko Kato and
Toshio Yamaguchi and
Hisanobu Wakita and
Hirohiko Adachi X-Ray Absorption Near Edge Structure
Study and DV--X$ \alpha $ Calculations
on Some Square-planar Copper(II)
Complexes with Macrocyclic Ligands . . . 357--371
Eberhard Hartmann and
Christa Lauterbach Scattered-Wave Description of
Inner-Shell Processes in Small Molecules
and Clusters . . . . . . . . . . . . . . 373--387
M. Uda and
T. Yamamoto and
T. Takenaga Resonant Orbital Rearrangement During F
$ 1 s $ Ionization or Decay Process . . 389--419
Zs. Kovács and
L. Kövér and
H. Adachi Charge Transfer in Al--Ni Alloys: a
Spin-Selective Study . . . . . . . . . . 421--431
G. Paragi and
I. K. Gyémánt and
Zs. Varga Core-electron binding energy shifts in
aluminium . . . . . . . . . . . . . . . 433--439
Kazuyoshi Ogasawara and
Isao Tanaka and
Hirohiko Adachi Analysis of Core-Hole Effect in Cation
L$_{2, 3}$-Edge of MgO, $ \alpha
$-Al$_2$O$_3$ and SiO$_2$ Based on
DV--X$ \alpha $ Cluster Calculations . . 441--466
M. Uda Concluding Remarks . . . . . . . . . . . 467--469
Anonymous Index . . . . . . . . . . . . . . . . . 471--481
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
L. Kövér Foreword . . . . . . . . . . . . . . . . xv--xvi
Carl Nordling Four Decades of Atomic Physics: a Review
of Ingvar Lindgren's Career Until Now 1--4
Norman F. Ramsey Spectroscopy with Highly Coherent
Radiation . . . . . . . . . . . . . . . 5--18
William D. Phillips Atoms in Optical Lattices: Cooling,
Trapping and Squeezing Atoms with Light 19--39
D. J. Wineland and
C. Monroe and
D. M. Meekhof and
B. E. King and
D. Leibfried and
W. M. Itano and
J. C. Bergquist and
D. Berkeland and
J. J. Bollinger and
J. Miller Coherent Quantum State Manipulation of
Trapped Atomic Ions . . . . . . . . . . 41--64
J. T. Höffges and
H. W. Baldauf and
T. Eichler and
S. R. Helmfrid and
H. Walther Resonance Fluorescence of a Single Ion 65--75
Peter Mohr Quantum Electrodynamics and the
Fundamental Constants . . . . . . . . . 77--97
Vernon W. Hughes High Precision Spectroscopy of
Positronium and Muonium . . . . . . . . 99--123
Gerhard Soff and
T. Beier and
M. Greiner and
H. Persson and
G. Plunien Quantum Electrodynamics of Strong
Fields: Status and Perspectives . . . . 125--161
Uttam Sinha Mahapatra and
Barnali Datta and
Barun Bandyopadhyay and
Debashis Mukherjee State-Specific Multi-reference Coupled
Cluster Formulations: Two Paradigms . . 163--193
Walter Greiner Correlations in the Vacuum . . . . . . . 195--208
S. Svanberg High-Power Lasers and Their Applications 209--233
Arne Rosén A Periodic Table in Three Dimensions: a
Sightseeing Tour in the Nanometer World 235--272
B. Fricke and
J. Anton and
K. Schulze and
W.-D. Sepp and
P. Kürpick Relativistic and Dynamic Contributions
in Ion-Atom and Ion-Solid Collisions . . 273--282
U. Berzinsh and
S. Svanberg Atomic Radiative Lifetimes Measured by
Pulsed Laser Spectroscopy in the UV/VUV
Spectral Region . . . . . . . . . . . . 283--299
Yaming Zou and
Tomas Brage and
Indrek Martinson A Theoretical and Experimental Study of
the Quartet System of $ {B} $ $ {I} $ 301--310
D. Hanstorp and
G. Haeffler and
A. E. Klinkmüller and
U. Ljungblad and
U. Berzinsh and
I. Yu. Kiyan and
D. J. Pegg Two Electron Dynamics in Photodetachment 311--334
J. R. Persson Collinear Laser Spectroscopy on
Radioactive Isotopes . . . . . . . . . . 335--342
Martin G. H. Gustavsson and
Ann-Marie Mårtensson-Pendrill Four Decades of Hyperfine Anomalies . . 343--360
Curt Ekström Spins and Moments of Nuclei Far from
Stability Determined by On-Line
Atomic-Beam Techniques . . . . . . . . . 361--378
Hans Persson and
Sten Salomonson and
Per Sunnergren Regularization Corrections to the
Partial-Wave Renormalization Procedure 379--392
L. N. Labzowsky and
M. A. Tokman The Reference State Coulomb-Breit QED
Corrections for the Few-Electron Highly
Charged Ions . . . . . . . . . . . . . . 393--413
Per-Olov Löwdin Some Aspects on the Bloch--Lindgren
Equation and a Comparison with the
Partitioning Technique . . . . . . . . . 415--432
J. Sucher What Is the Force Between Electrons? . . 433--443
L. R. Pendrill and
L. Robertsson Atomic Physics and the Laser Metrology
of Time and Length . . . . . . . . . . . 445--468
H. Rubinsztein-Dunlop and
T. A. Nieminen and
M. E. J. Friese and
N. R. Heckenberg Optical Trapping of Absorbing Particles 469--492
Anonymous Index . . . . . . . . . . . . . . . . . 493--506
Anonymous Contributors . . . . . . . . . . . . . . ix--xii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Dag Hanstorp and
Hans Persson Preface . . . . . . . . . . . . . . . . xiii--xiii
B. T. Sutcliffe Quantum Systems in Chemistry and
Physics: Some Hopes and Fears . . . . . 1--13
Roy McWeeny Separability of Quantum Systems: a
Density Matrix Approach . . . . . . . . 15--35
C. Valdemoro and
M. P. de Lara-Castells and
E. Pérez-Romero and
L. M. Tel The first order contracted density
equations: correlation effects . . . . . 37--52
Ya. I. Delchev and
A. I. Kuleff and
Jean Maruani and
R. L. Pavlov A Consistent Calculation of Atomic
Energy Shell Corrections: Strutinsky's
Method in the Hartree--Fock--Roothaan
Scheme . . . . . . . . . . . . . . . . . 53--73
J. Má\vsik and
I. Huba\vc Multireference Brillouin--Wigner
Coupled-Cluster Theory: Single-Root
Approach . . . . . . . . . . . . . . . . 75--104
Tanja Van Mourik and
Angela K. Wilson and
Kirk A. Peterson and
David E. Woon and
Thom H. Dunning, Jr. The Effect of Basis Set Superposition
Error (BSSE) on the Convergence of
Molecular Properties Calculated with the
Correlation Consistent Basis Sets . . . 105--135
I. G. Kaplan Role of Electron Correlation in
Nonadditive Forces and \em ab initio
Model Potentials for Small Metal
Clusters . . . . . . . . . . . . . . . . 137--156
D. Moncrieff and
S. Wilson Distributed Gaussian Basis Sets in
Correlation Energy Studies: The Second
Order Correlation Energy for the Ground
State of the Hydrogen Molecule . . . . . 157--172
Jacek Rychlewski Explicitly Correlated Functions in
Molecular Quantum Chemistry . . . . . . 173--199
John Avery Many-Electron Sturmians as an
Alternative to the SCF--CI Method . . . 201--229
Cornelia Kozmutza and
Ern\Ho Tfirst A Study of Weakly Interacting Systems in
Localized Representation, Including the
Many-Body Effect . . . . . . . . . . . . 231--250
E. Gianinetti and
I. Vandoni and
A. Famulari and
M. Raimondi Extension of the SCF--MI Method to the
Case of $K$ Fragments, one of which is
an Open-Shell System . . . . . . . . . . 251--266
Thorstein Thorsteinsson and
Sten Rettrup Parallelization of the CI Program PEDICI 267--282
A. S. Shalabi and
S. Wilson On the Convergence of the Many-Body
Perturbation Theory Second-Order Energy
Component for Negative Ions Using
Systematically Constructed Basis Sets of
Primitive Gaussian-Type Functions . . . 283--311
Uzi Kaldor and
Ephraim Eliav High-Accuracy Calculations for Heavy and
Super-Heavy Elements . . . . . . . . . . 313--336
Anonymous Index . . . . . . . . . . . . . . . . . 337--345
Anonymous Advisory Editors . . . . . . . . . . . . ??
Anonymous Contributors Volume 31 . . . . . . . . . xi--xiii
Anonymous Contents Volume 31 . . . . . . . . . . . ix--x
Anonymous Contributors Volume 32 . . . . . . . . . xi--xiii
Anonymous Workshop Participants . . . . . . . . . xvii--xix
S. Wilson Preface . . . . . . . . . . . . . . . . xv--xvi
H. M. Quiney and
H. Skaane and
I. P. Grant Ab Initio Relativistic Quantum
Chemistry: Four Components Good, Two
Components Bad! . . . . . . . . . . . . 1--49
David L. Cooper and
Thorstein Thorsteinsson and
Joseph Gerratt Modern VB Representations of CASSCF Wave
Functions and the Fully Variational
Optimization of Modern VB Wave Functions
Using the CASVB Strategy . . . . . . . . 51--67
Apostolos Kalemos and
Aristides Mavridis On the Electronic Structure of ScB$^+$:
Ground and Low-Lying Excited States . . 69--91
A. Szarecka and
G. Day and
P. J. Grout and
S. Wilson On the Effects of Basis Set Truncation
and Electron Correlation in Conformers
of 2-Hydroxy-acetamide . . . . . . . . . 93--107
Marcin Hoffmann and
Agnieszka Szarecka and
Jacek Rychlewski Gas-Phase Conformational Analysis of
(R,R)-Tar\-tar\-ic Acid, Its Diamide,
N,N,N',N'-Tetra\-meth\-yl\-di\-amide,
and Model Compounds . . . . . . . . . . 109--125
Carlo Petrongolo Recent Theoretical Developments in
Conical-Intersection Effects in
Triatomic Spectra . . . . . . . . . . . 127--144
Y. G. Smeyers and
M. L. Senent and
M. Villa \em Ab initio Determination of Band
Structures of Vibrational Spectra of
Nonrigid Molecules: Applications to
Methylamine and Dimethylamine . . . . . 145--166
R. G. Woolley Gauge Invariance and Multipole Moments 167--180
I. Martin and
C. Lavín and
Y. Pérez-Delgado and
J. Karwowski and
G. H. F. Diercksen Vertical Electron Transitions in Rydberg
Radicals . . . . . . . . . . . . . . . . 181--196
V. Véniard and
R. Ta\"\ieb and
A. Maquet Time-Dependent Quantum Treatment of
Two-Colour Multiphoton Ionization Using
a Strong Laser Pulse and High-Order
Harmonic Radiation . . . . . . . . . . . 197--205
Miroslaw Bylicki Methods Involving Complex Coordinates
Applied to Atoms . . . . . . . . . . . . 207--226
Claudio Amovilli and
Vincenzo Barone and
Roberto Cammi and
Eric Canc\`es and
Maurizio Cossi and
Benedetta Mennucci and
Christian S. Pomelli and
Jacopo Tomasi Recent Advances in the Description of
Solvent Effects with the Polarizable
Continuum Model . . . . . . . . . . . . 227--261
M. Raimondi and
A. Famulari and
E. Gianinetti and
M. Sironi and
R. Specchio and
I. Vandoni New ab Initio VB Interaction Potential
for Molecular Dynamics Simulation of
Liquid Water . . . . . . . . . . . . . . 263--284
G. J. A. Keith and
P. J. Grout and
S. Wilson Systematic Sequences of Even-Tempered
Gaussian Primitives for Diatomic
Molecules in Solution: a Preliminary
Study Using Continuum Solvation Models 285--313
Jan Linderberg Beyond the Transition State Treatment 315--330
Anonymous Index . . . . . . . . . . . . . . . . . 331--338
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contents Volume 31 . . . . . . . . . . . xi--xii
Anonymous Contributors Volume 32 . . . . . . . . . vii--ix
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Workshop Participants . . . . . . . . . xvii--xix
S. Wilson Preface . . . . . . . . . . . . . . . . xv--xvi
John P. Perdew and
Matthias Ernzerhof and
Ales Zupan and
Kieron Burke Why Density-Gradient Corrections Improve
Atomization Energies and Barrier Heights 1--9
Stanislav Ivanov and
Mel Levy Second-Order Relations Involving
Correlation Energy and Its Functional
Derivative . . . . . . . . . . . . . . . 11--29
T. Kreibich and
S. Kurth and
T. Grabo and
E. K. U. Gross Asymptotic Properties of the Optimized
Effective Potential . . . . . . . . . . 31--48
E. V. Ludeña and
R. López-Boada and
V. Karasiev and
R. Pino and
E. Valderrama and
J. Maldonado and
R. Colle and
J. Hinze Recent Developments in the Local-Scaling
Transformation Version of Density
Functional Theory . . . . . . . . . . . 49--70
R. K. Nesbet In Search of the Correlation Potential 71--83
A. Gonis and
T. C. Schulthess and
P. E. A. Turchi and
J. van Ek The $n$-Particle Picture and the
Calculation of the Electronic Structure
of Atoms, Molecules, and Solids . . . . 85--104
A. Lembarki and
H. Razafinjanahary and
H. Chermette and
F. Rogemond Gradient-Corrected Exchange Potential
Functional with the Correct Asymptotic
Behaviour . . . . . . . . . . . . . . . 105--130
J. K. Percus Auxiliary Field Representation of
Fermion Kinetic Energy Density
Functional . . . . . . . . . . . . . . . 131--150
Leonard Kleinman and
D. M. Bylander Using the Exact Kohn--Sham Exchange
Energy Density Functional and Potential
to Study Errors Introduced by
Approximate Correlation Functionals . . 151--165
Brett I. Dunlap and
Robert W. Warren Quantum Chemical Molecular Dynamics . . 167--187
Maziar Nekovee and
W. M. C. Foulkes and
A. J. Williamson and
G. Rajagopal and
R. J. Needs A Quantum Monte Carlo Approach to the
Adiabatic connection Method . . . . . . 189--207
R. N. Schmid and
E. Engel and
R. M. Dreizler and
P. Blaha and
K. Schwarz Full Potential
Linearized-Augmented-Plane-Wave
Calculations for $ 5 d $ Transition
Metals Using the Relativistic
Generalized Gradient Approximation . . . 209--223
Xavier Gonze Interatomic Force Constants in Periodic
Solids from Density Functional
Perturbation Theory . . . . . . . . . . 225--239
Viraht Sahni and
Alexander Solomatin Recent Developments in the Electronic
Structure of Metal Surfaces . . . . . . 241--271
T. Mineva and
N. Neshev and
N. Russo and
E. Sicilia and
M. Toscano Density Functional Orbital Reactivity
Indices: Fundamentals and Applications 273--292
Peter Politzer and
Pat Lane Density Functional Calculations of
Reaction Energetics: Application to
Alkyl Azide Decomposition . . . . . . . 293--302
P. Geerlings and
F. De Proft and
W. Langenaeker Density Functional Theory: a Source of
Chemical Concepts and a Cost-Effective
Methodology for Their Calculation . . . 303--328
L. M. Molina and
M. J. López and
A. Rubio and
L. C. Balbás and
J. A. Alonso Pure and Mixed Pb Clusters of Interest
for Liquid Ionic Alloys . . . . . . . . 329--348
Ewa Broc\lawik Density Functional Theory in Catalysis:
Activation and Reactivity of a
Hydrocarbon Molecule on a Metallic
Active Site . . . . . . . . . . . . . . 349--367
Ewa Broctawik Density Functional Theory in Catalysis:
Activation and Reactivity of a
Hydrocarbon Molecule on a Metallic
Active site . . . . . . . . . . . . . . 349--367
Frank C. Sanders Recent Developments in High-precision
Computational Methods for Simple Atomic
and Molecular Systems . . . . . . . . . 369--387
Anonymous Index . . . . . . . . . . . . . . . . . 389--398
Anonymous Contributors . . . . . . . . . . . . . . xi--xiv
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Contributors Volum 33 . . . . . . . . . xi--xiv
Anonymous Editorial Board . . . . . . . . . . . . ??
Jorge M. Seminario Preface . . . . . . . . . . . . . . . . xv--xviii
David Craig A Journey with Good Companions. Fifty
years of Quantum Chemistry . . . . . . . 1--50
D. E. Ellis and
Diana Guenzburger The Discrete Variational Method in
Density-Functional Theory and Its
Applications to Large Molecules and
Solid-State Systems . . . . . . . . . . 51--141
C. David Sherrill and
Henry F. Schaefer III The Configuration Interaction Method:
Advances in Highly Correlated Approaches 143--269
David E. Bernholdt and
Rodney J. Bartlett A Critical Assessment of
Multireference-Fock Space CCSD and
Perturbative Third-Order Triples
Approximations for Photoelectron Spectra
and Quasidegenerate Potential Energy
Surfaces . . . . . . . . . . . . . . . . 271--293
Piotr Piecuch and
Rodney J. Bartlett EOMXCC: a New Coupled-Cluster Method for
Electronic Excited States . . . . . . . 295--380
Anonymous Index . . . . . . . . . . . . . . . . . 381--388
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Preface . . . . . . . . . . . . . . . . ix--x
Jan Linderberg Yngve Öhrn, Scientist, Leader, and Friend 1--19
Erik Deumens Teaching Quantum Mechanics . . . . . . . 21--31
J. V. Ortiz Toward an Exact One-Electron Picture of
Chemical Bonding . . . . . . . . . . . . 33--52
Ricardo L. Longo Spin Density Properties from the
Electron Propagator: Hyperfine and
Nuclear Spin-Spin Couplings . . . . . . 53--76
M. S. Deleuze and
L. S. Cederbaum The New Challenges of the Theory of
Ionization for Polymers and Solids . . . 77--94
Beno\^\it Champagne and
David H. Mosley and
Joseph G. Fripiat and
Jean-Marie AndrÉ Towards the Calculations of
Polarizabilities of Stereoregular
Polymers . . . . . . . . . . . . . . . . 95--110
Christof Hättig and
Poul Jòrgensen Dispersion Coefficients for Second
Hyperpolarizabilities Using
Coupled-Cluster Cubic Response Theory 111--148
Hideo Sekino and
Rodney J. Bartlett On the Extensivity Problem in
Coupled-Cluster Property Evaluation . . 149--173
R. Cabrera-Trujillo and
John R. Sabin and
J. Oddershede and
Stephan P. A. Sauer The Bethe Sum Rule and Basis Set
Selection in the Calculation of
Generalized Oscillator Strengths . . . . 175--192
Morten Òstergaard Jensen and
Aage E. Hansen The Molecular Magnetic Shielding Field:
Response Graph Illustrations of the
Benzene Field . . . . . . . . . . . . . 193--215
B. Weiner and
S. B. Trickey Time-Dependent Variational Principle in
Density Functional Theory . . . . . . . 217--247
Jeffrey L. Krause Quantum Control in Semiconductor
Heterostructures . . . . . . . . . . . . 249--260
Vandana K. Mishra and
Manoj K. Mishra Selective Photodynamic Control of
Chemical Reactions: a Rayleigh--Ritz
Variational Approach . . . . . . . . . . 261--281
Jack Simons Semi-Classical Pictures of Non-Adiabatic
Induced Electron Ejection in Molecular
Anions . . . . . . . . . . . . . . . . . 283--316
David A. Micha Density Matrix Treatment of Electronic
Rearrangement . . . . . . . . . . . . . 317--337
S. Lunell and
J. W. Gauld and
R. M. Kadam and
Y. Itagaki and
A. Lund Theoretical and Experimental Studies of
the Benzene Radical Cation: Effects of
Selective Deuteration . . . . . . . . . 339--355
Marshall G. Cory and
Krassimir K. Stavrev and
Michael C. Zerner A Theoretical Study of the (Fe$_2$ ($
\mu -
S_2$)(P(o-C$_6$H$_4$S)$_3$)$_2$)$^{2-}$
Electronic Spectrum . . . . . . . . . . 357--369
Anonymous Index . . . . . . . . . . . . . . . . . 371--380
Anonymous Contributors . . . . . . . . . . . . . . vii--viii
Anonymous Contributors . . . . . . . . . . . . . . vii--viii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
H. A. Kurtz and
J. V. Ortiz and
J. R. Sabin Preface . . . . . . . . . . . . . . . . ix--x
C. Barbier and
Gaston Berthier Half a Century of Hybridization . . . . 1--25
Sándor Fliszár and
Edouard C. Vauthier and
Vincenzo Barone Core and Valence Electrons in
Atom-by-Atom Descriptions of Molecules 27--44
Carlo Adamo and
Andrea di Matteo and
Vincenzo Barone From Classical Density Functionals to
Adiabatic Connection Methods. the State
of the Art . . . . . . . . . . . . . . . 45--75
Shubin Liu and
Frank De Proft and
Ágnes Nagy and
Robert G. Parr Exchange-Energy Density Functionals as
Linear Combinations of Homogeneous
Functionals of Density . . . . . . . . . 77--91
T. Marino and
N. Russo and
E. Sicilia and
M. Toscano and
T. Mineva Density Functional Computations and Mass
Spectrometric Measurements. Can This
Coupling Enlarge the Knowledge of
Gas-Phase Chemistry? . . . . . . . . . . 93--120
I. Baraldi and
Fabio Momicchioli and
G. Ponterini and
D. Vanossi A Recent Development of the CS INDO
Model: Treatment of Solvent Effects on
Structures and Optical Properties of
Organic Dyes . . . . . . . . . . . . . . 121--150
Augusto Rastelli and
Remo Gandolfi and
Mirko Sarzi Amad\`e Regioselectivity and
Diastereoselectivity in the 1,3-Dipolar
Cycloadditions of Nitrones with
Acrylonitrile and Maleonitrile: The
Origin of Endo/Exo Selectivity . . . . . 151--167
Simone Morpurgo and
Mario Bossa and
Giorgio O. Morpurgo Solvent-Mediated Proton Transfer
Reactions in Cytosine: An Ab Initio
Study . . . . . . . . . . . . . . . . . 169--183
Werner Kutzelnigg and
Pasquale von Herigonte Electron Correlation at the Dawn of the
$ 21^{\rm st} $ Century . . . . . . . . 185--229
Xiangzhu Li and
Ireneusz Grabowski and
Karol Jankowski and
Josef Paldus Approximate Coupled Cluster Methods:
Combined Reduced Multireference and
Almost-Linear Coupled Cluster Methods
with Singles and Doubles . . . . . . . . 231--251
Yves G. Smeyers The Half Projected Hartree--Fock Model
for Determining Singlet Excited States 253--270
Celestino Angeli and
Christian Rolando and
Mich\`ele Suard Complexation of Transition Metal Cations
(Sc$^+$, Fe$^+$, Cu$^+$) by One Cyanide
Radical . . . . . . . . . . . . . . . . 271--282
Alessandro Ferretti and
Alessandro Lami and
Giovanni Villani On the Photophysics of Molecules with
Charge-Transfer Excitations Between
Aromatic Rings . . . . . . . . . . . . . 283--300
Mariangela Di Donato and
Raffaele Borrelli and
Amedeo Capobianco and
Guglielmo Monaco and
Roberto Improta and
Meziane Brahimi and
Andrea Peluso Proton Assisted Electron Transfer . . . 301--322
Fabrizio Santoro and
Carlo Petrongolo Lanczos Calculation of the $^2$A$_1$
/Ã$^2$ B$_2$ nonadiabatic Franck--Condon
absorption spectrum of NO$_2$ . . . . . 323--340
Vincenzo Aquilanti and
Gabriella Capecchi and
Simonetta Cavalli Hyperspherical Coordinates for Chemical
Reaction Dynamics . . . . . . . . . . . 341--363
Roy McWeeny On the Einstein--Podolsky--Rosen Paradox 365--384
Anonymous Index . . . . . . . . . . . . . . . . . 385--394
Anonymous Biographic Notes . . . . . . . . . . . . xix--xxii
Anonymous Contributors . . . . . . . . . . . . . . xi--xiv
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial board . . . . . . . . . . . . ??
Alessandro Lami and
Vincenzo Barone Preface . . . . . . . . . . . . . . . . xv--xvii
Hirohiko Adachi Theoretical Analysis of X-Ray and
Electron Spectra by DV-X$ \alpha $
Method . . . . . . . . . . . . . . . . . 1--29
Masayuki Uda Extended Analysis of Satellite
Structures in Particle Induced X-Ray
Emission Spectra Using Molecular Orbital
Calculations . . . . . . . . . . . . . . 31--55
Mitsutoshi Yokomizo and
Tsutomu Kurisaki and
Toshio Yamaguchi and
Hisanobu Wakita and
Yoshio Oka-Inagaki and
Kazuchika Ohta XANES Spectral Changes for Discotic
Liquid Crystals of
Bis(1,2-bis(3,4-di\-octyl\-oxy\-phen\-yl) Ethane\-di\-one Di\-oxi\-mato) Ni(II) 57--68
Kazuyoshi Ogasawara and
Masateru Yamamoto and
Takugo Ishii and
Hidenori Ida and
Hirohiko Adachi and
Isao Tanaka Separation of the Effects of Charge
Transfer, Covalency, and Electron
Correlations on the Multiplet Structure
of Ruby Based on First-Principles
Cluster Calculations . . . . . . . . . . 69--83
Takugo Ishii and
Kazuyoshi Ogasawara and
Yukiko Ito and
Isao Tanaka and
Hirohiko Adachi First-Principles Calculation for
Multiplet Structure of Emerald . . . . . 85--96
Yukiko Ito and
Isao Tanaka and
Takugo Ishii and
Kazuyoshi Ogasawara and
Hirohiko Adachi The Effect of Intrinsic Trigonal
Distortion on the Multiplet Structures
of Ruby and Emerald . . . . . . . . . . 97--110
Hirohide Nakamatsu and
Takeshi Mukoyama Assignment of Ce XANES Spectra for
CeO$_2$ and CeO$_{1.75}$ and Effect of
Oxygen Vacancy . . . . . . . . . . . . . 111--125
Akio Shigemi and
Hirohide Nakamatsu and
Takeshi Mukoyama and
Shigero Ikeda CO Shakeup Calculations with the DV-X$
\alpha $ Method . . . . . . . . . . . . 127--137
Takeshi Mukoyama and
Kazuo Taniguchi and
Hirohiko Adachi K$ \beta $ /K$ \alpha $ X-Ray Intensity
Ratios in $ 3 d $ Elements by
Photoionization and Electron-Capture
Decay . . . . . . . . . . . . . . . . . 139--151
Shuji Matsuo and
Toshio Yamaguchi and
Hisanobu Wakita A Structural Study of
Di\-bromo(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane) Copper(II) and Di\-aqua(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane) Copper(II) Di\-fluoride Four Hydrate Complexes in Crystal and in Aqueous Solution by X-Ray Absorption Near Edge Structure Measurements and DV-X$ \alpha $ Calculations 153--162
Masao Morishita and
Koichiro Koyama and
Tadayoshi Kikko and
Masahiko Morinaga and
Hirohiko Adachi A Method of Incorporating the
Composition into the Calculation of the
OKa X-Ray Emission Spectrum of the
Glassy State SiO$_2$--Na$_2$O Binary
Slag with the DV-X$ \alpha $ Molecular
Orbital Calculation . . . . . . . . . . 163--177
Myung Chul Chang and
Soo-Chang Yu The Electronic States in Ca-Doped
BaTiO$_3$ Ceramics . . . . . . . . . . . 179--191
Hiroshi Yukawa and
Masahiko Morinaga Characteristics of Electronic Structures
in Hydrogen Storage Alloys . . . . . . . 193--212
Isao Tanaka Application of DV-X$ \alpha $
Calculations in Ceramics Science . . . . 213--227
Yasunari Fujimoto and
Masayuki Uda Prediction of Change in the Work
Functions Due to Stacking Faults in Mg,
Ti, Co, Cu, and Zn . . . . . . . . . . . 229--235
Rika Sekine and
Kumiko Tanaka and
Jun Onoe and
Kazuo Takeuchi and
Hirohide Nakamatsu Analysis of chemical bond in metal
clusters: I. Alkali metal and alkaline
earth metals . . . . . . . . . . . . . . 237--254
Kimichika Fukushima Electronic Structure Calculations to
Determine the Effects of Impurities on
Ceramic Properties . . . . . . . . . . . 255--270
Yoshiyuki Kowada and
D. E. Ellis Embedded Cluster Models for Electronic
States of Silicate Glasses . . . . . . . 271--290
Hyunju Chang and
Jae Do Lee Electronic Structure of Ti$_4$O$_7$
Using DV-X$ \alpha $ Cluster Calculation
Method . . . . . . . . . . . . . . . . . 291--300
Shinji Kawasaki and
Fujio Okino and
Hidekazu Touhara and
Ning Liu and
Toyohisa Nakajima The electronic structures of graphite
and fullerene, and their compounds . . . 301--309
Jun Onoe Atomic-Number Dependence of Relativistic
Effects on Chemical Bonding . . . . . . 311--323
Masaru Hirata and
Turgut Bastug and
Shoichi Tachimori and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu Relativistic Density Functional
Calculations for Potential Energy Curves
of Uranyl Nitrate Hydrate . . . . . . . 325--333
Masaru Hirata and
Shoichi Tachimori and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu Electronic Structures and Chemical
Bonding of Actinyl Nitrates Dihydrates 335--351
Turgut Bastug and
Masaru Hirata and
Sven Varga and
Burkhard Fricke and
Sakir Erkoç and
Takeshi Mukoyama Molecular-Dynamics Simulations of Gold
Clusters . . . . . . . . . . . . . . . . 353--364
Katsumi Nakagawa Bond Index and Energy Partition Method
for DV-X$ \alpha $ . . . . . . . . . . . 365--374
Kumiko Tanaka and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu On Role of the $ 3 d $ Atomic Orbital in
the Chemical Bonding of Sulfur Fluorides 375--383
Anonymous Index . . . . . . . . . . . . . . . . . 385--393
H. Adachi and
M. Uda and
R. Sekine Preface . . . . . . . . . . . . . . . . xv--xvi
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Ramon Carbó-Dorca and
Emili Besalú and
Xavier Gironés Extended Density Functions . . . . . . . 1--63
Joachim Brand and
Lorenz S. Cederbaum Theory of Extended Two-Particle Green's
Functions . . . . . . . . . . . . . . . 65--120
S. Ramasesha and
Swapan K. Pati and
Z. Shuai and
J. L. Brédas The Density Matrix Renormalization Group
Method: Application to the Low-lying
Electronic States in Conjugated Polymers 121--215
Roman F. Nalewajski Coupling Constant Integration Analysis
of Density Functionals for Subsystems 217--277
Anonymous Index . . . . . . . . . . . . . . . . . 279--287
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
John R. Sabin Obituary --- Michael Charles Zerner . . viii--ix
Jens Peder Dahl Density Matrices and Phase-Space
Functions . . . . . . . . . . . . . . . 1--18
Janos Ladik and
Ferenc Bogar and
Vick Van Doren Correlation Corrected Hartree--Fock and
Density Functional Computations on
Periodic Polymers . . . . . . . . . . . 19--34
Á. Nagy Effective Potential of a Single Excited
State along the Adiabatic Path . . . . . 35--46
P. Tz. Yotov and
F. E. Zakhariev and
Ya. I. Delchev and
J. Maruani Gradient Corrections to the
Kinetic-Energy Density Functional
Stemming from a Regular Two-Component
Relativistic Hamiltonian . . . . . . . . 47--55
Boris P. Zapol An attempt to realise the constrained
search approach in the density
functional theory . . . . . . . . . . . 57--70
Vincenzo Aquilanti and
John Avery Sturmian Expansions for Quantum
Mechanical Many-Body Problems and
Hyperspherical Harmonics . . . . . . . . 71--102
Vincenzo Aquilanti and
Simonetta Cavalli and
Dario De Fazio and
Alessandro Volpi The A + BC Reaction by the
Hyperquantization Algorithm: The
Symmetric Hyperspherical Parametrization
for $ J > 0 $ . . . . . . . . . . . . . . 103--121
V. N. Glushkov and
S. Wilson Distributed Gaussian Basis Sets:
Variationally Optimized $s$-Type Sets 123--143
I. Martín and
A. M. Velasco and
C. Lavín Similarities in the Rydberg Spectra of
the Isovalent Radicals CH$_3$ and
SiH$_3$ . . . . . . . . . . . . . . . . 145--162
Y. S. Tergiman and
M. C. Bacchus-Montabonnel Theoretical study of charge transfer
mechanism in N$^{4+}$ $+$ He collisions
at keV energies . . . . . . . . . . . . 163--170
Arie Landau and
Ephraim Eliav and
Uzi Kaldor Intermediate Hamiltonian Fock-Space
Coupled-Cluster Method . . . . . . . . . 171--188
Gian Luigi Bendazzoli and
Stefano Evangelisti Full CI Solution of Perturbative
Equations . . . . . . . . . . . . . . . 189--207
I. Hubac and
S. Wilson On the Generalized Brillouin--Wigner
Perturbation Theory and the Many-Body
Problem . . . . . . . . . . . . . . . . 209--223
I. Huba\vc and
P. Mach and
S. Wilson Multireference Brillouin--Wigner Methods
for Many-Body Systems . . . . . . . . . 225--240
H. M. Quiney and
V. N. Glushkov and
S. Wilson The Dirac Equation in the Algebraic
Approximation. VII. A Comparison of
Molecular Finite Difference and Finite
Basis Set Calculations Using Distributed
Gaussian Basis Sets . . . . . . . . . . 241--259
Marius Jonas Vilkas and
Yasuyuki Ishikawa Relativistic Multireference
Mòller--Plesset Perturbation Theory
Calculations for the Term Energies and
Transition Probabilities of Ions in the
Nitrogen Isoelectronic Sequence . . . . 261--293
R. L. Pavlov and
A. I. Kuleff and
P. Tz. Yotov and
J. Maruani Reduced Density-Matrix Treatment of
Spin-Spin Interaction Terms in
Many-Electron Systems . . . . . . . . . 295--305
J. Maruani and
A. Khoudir and
A. Kuleff and
M. Tronc and
G. Giorgi and
C. Bonnelle A method of combined treatment for the
evaluation of core excitation energies
in molecules involving heavy atoms:
application to CrF$_6$, MoF$_6$, and
WF$_6$ . . . . . . . . . . . . . . . . . 307--324
Wenjian Liu and
Christoph van Wüllen and
Young Kyu Han and
Yoon Jeong Choi and
Yoon Sup Lee Spectroscopic Constants of Pb and
Eka-Lead Compounds: Comparison of
Different Approaches . . . . . . . . . . 325--355
V. M. León and
M. Martín and
L. Sandoval and
A. Palma Floquet States and Operator Algebra . . 357--366
Anonymous Index . . . . . . . . . . . . . . . . . 367--381
Anonymous Contributors volume 39 . . . . . . . . . xi--xiii
Anonymous Contributors volume 39 . . . . . . . . . xxi--xxiii
Anonymous Contents volume 40 . . . . . . . . . . . xv--xx
Anonymous Preface . . . . . . . . . . . . . . . . xxv--xxvi
Anonymous Workshop Participants . . . . . . . . . xxvii--xxxi
E. Brändas and
O. Goscinski Preface . . . . . . . . . . . . . . . . xxv--xxvi
Roy McWeeny Symbols in Science . . . . . . . . . . . 1--16
Brian Sutcliffe Some Mathematical Problems in the
Description of Dissociating Molecules 17--36
David L. Cooper and
Nick J. Clarke and
Phillip C. Stancil and
Bernard Zygelman Recent Applications of Spin-Coupled
Valence Bond Theory to Charge Transfer
Collisions . . . . . . . . . . . . . . . 37--48
C. Kozmutza and
E. Tfirst and
I. G. Csizmadia Ab Initio Program for Treatment of
Related Systems: Transferable Quantities
of Localized Molecular Orbitals . . . . 49--77
Eugene S. Kryachko and
Minh Tho Nguyen Thiouracils: Structures, Tautomerism,
Interaction with Water, and Functioning
in RNA and Modified DNA Base Pairs . . . 79--102
O. Tapia Towards a Rigged Born--Oppenheimer
Electronic Theory of Chemical Processes 103--131
H. U. Suter and
B. Engels and
S. Lunell Was H$_2$$^-$ observed in solid H$_2$? A
theoretical answer . . . . . . . . . . . 133--142
Elena S. Apostolova $D$-Parameter of the Morse Potential as
a New Bond Index for Estimating Bond
Breaking Energy in a Molecule . . . . . 143--159
Y. Girard and
P. Chaquin Effects of halogen substituents on the
conformations of vinyl alcohol and vinyl
thiol: a theoretical study . . . . . . . 161--177
C. Perez del Valle and
R. Lefebvre and
O. Atabek Localization of Energy Exchanges in
Field-Assisted Double-Barrier Resonant
Tunneling . . . . . . . . . . . . . . . 179--190
Boris F. Minaev and
Hans Ågren Spin Uncoupling in Chemical Reactions 191--211
Peter Cronstrand and
Hans Ågren Assignment and Convergence of IR Spectra
for a Sequence of Polypyridine Oligomers 213--223
L. J. Dunne and
E. J. Brändas $D$-Wave Bipolaronic Condensate with
Short Range Repulsive Electronic
Correlations in an Extended Hubbard
Model of High-T$_c$ Cuprate
Superconductors . . . . . . . . . . . . 225--247
Vipin Srivastava Orthogonalization of Vectors and Its
Relation to Cognitive Phenomena . . . . 249--255
I. G. Kaplan and
Szczepan Roszak and
Jerzy Leszczynskin Binding in Clusters with Closed-Subshell
Atoms (Alkaline-Earth Elements) . . . . 257--278
A. I. Kuleff and
J. Maruani and
P. P. Raychev Reproduction of Metal-Cluster Magic
Numbers Using a $q$-Deformed,
$3$-Dimensional, Harmonic Oscillator
Model . . . . . . . . . . . . . . . . . 279--304
Ulf Saalmann Reaction Dynamics of Metallic Clusters
Colliding with Atoms . . . . . . . . . . 305--322
T. Alferova and
S. Andersson and
N. Elander and
S. Levin and
E. Yarevsky Finite-Element Three-Body Studies of
Bound and Resonant States in Atoms and
Molecules . . . . . . . . . . . . . . . 323--344
D. C. Moule and
W. Fraessdorf and
C. Muñoz-Caro and
A. Niño A computer simulation of the ring
puckering and oxygen wagging dynamics in
the S$_0$ state of cyclobutanone . . . . 345--359
Mikhail V. Ivanov and
Peter Schmelcher Finite-Difference Calculations for Atoms
and Diatomic Molecules in Strong
Magnetic and Static Electric Fields . . 361--379
Anonymous Index . . . . . . . . . . . . . . . . . 381--395
Anonymous Contents volume 39 . . . . . . . . . . . xv--xx
Anonymous Contributors Volume 40 . . . . . . . . . xi--xiii
Anonymous Contents Volume 39 . . . . . . . . . . . xv--xx
Anonymous Contributors Volume 39 . . . . . . . . . xxi--xxiii
Anonymous Contributors volume 40 . . . . . . . . . xxi--xxv
Anonymous Editorial Board . . . . . . . . . . . . ii--iii
Anonymous Workshop Participants . . . . . . . . . xxvii--xxxi
E. Brändas and
O. Goscinski Preface . . . . . . . . . . . . . . . . xxv--xxvi
Göran Karlsson The scientific, educational and
internationalization influence of
Per-Olov Löwdin . . . . . . . . . . . . . 1--8
Sven Larsson Partitioning technique in electron
transfer and excitation energy transfer 9--33
Yngve Öhrn Density, density matrix, or propagator 35--49
Osvaldo Goscinski Conjugate eigenvalue problems and
generalized Sturmians . . . . . . . . . 51--56
Osvaldo Goscinski Appendix. Preliminary research report $
217 $ (1968) . . . . . . . . . . . . . . 57--85
Jan Linderberg Approximate propagator for the radial
Dirac problem . . . . . . . . . . . . . 87--106
M. Berrondo Learning differential calculus without
limits . . . . . . . . . . . . . . . . . 107--120
Erkki J. Brändas Dissipative systems and microscopic
selforganization . . . . . . . . . . . . 121--138
David A. Micha From few-atom to many-atom quantum
dynamics . . . . . . . . . . . . . . . . 139--159
Sylvio Canuto and
Kaline Coutinho and
Daniel Trzesniak New developments in Monte Carlo/quantum
mechanics methodology. The
solvatochromism of $ \beta $-carotene in
different solvents . . . . . . . . . . . 161--183
Piotr Froelich Quantum chemistry of antimatter . . . . 185--202
P. Persson and
R. Bergström and
L. Ojamäe and
S. Lunell Quantum-chemical studies of metal oxides
for photoelectrochemical applications 203--263
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Jan Linderberg and
Yngve Öhrn and
John R. Sabin Advancing quantum chemistry: Per-Olov
Löwdin 1916--2000 . . . . . . . . . . . . x--xv
Hirohiko Adachi and
Kazuyoshi Ogasawara Many-electron theory for electronic
transition process --- Its importance in
materials science . . . . . . . . . . . 1--22
Taketo Sakuma Grain boundary plasticity and failure in
oxide ceramics at high temperatures . . 23--33
D. E. Ellis and
O. Warschkow Toward structure-function relations ---
a hybrid quantum/classical approach . . 35--66
Takugo Ishii and
Kazuyoshi Ogasawara and
Hirohiko Adachi Many-electron calculation for the
analysis of optical absorption spectra
in Cr$^{4+}$-doped solid-state laser
crystals . . . . . . . . . . . . . . . . 67--76
M. Sob and
H. Sormann and
J. Kuriplach Theoretical calculations of positron
annihilation characteristics in
inorganic solids --- Recent advances and
problems . . . . . . . . . . . . . . . . 77--108
Masataka Mizuno and
Hideki Araki and
Yasuharu Shirai Theoretical calculation of positron
lifetimes for defects in solids . . . . 109--126
M. Alatalo and
M. J. Puska Recent advances in the calculations for
momentum distributions of annihilating
electron-positron pairs in solids . . . 127--143
Yukinori Koyama and
Isao Tanaka and
Hirohiko Adachi Electronic structures and electrode
potentials of layered lithium insertion
electrodes by the first principles
calculation . . . . . . . . . . . . . . 145--161
Jyunju Chang and
Youngmin Choi and
Jae Do Lee Electronic structure of chromium
aluminum oxide . . . . . . . . . . . . . 163--173
Fumiyasu Oba and
Isao Tanaka and
Hirohiko Adachi Electronic states associated with bond
disorder at ZnO grain boundaries . . . . 175--186
Tokuro Nanba and
Tatsuya Hagiwara and
Yoshinari Miura Chemical bonding state of sodium
silicates . . . . . . . . . . . . . . . 187--198
Tomoyuki Yamamoto First principles calculations of
pressure-induced structural phase
transition of Co . . . . . . . . . . . . 199--207
Shinichi Itoh Electronic structure of Er doped GaAs 209--214
H. Nakatsugawa and
E. Iguchi and
Y. Oohara Electronic structures of Sr$_{1 -
x}$La$_x$RuO$_3$ . . . . . . . . . . . . 215--222
Kimichika Fukushima DV--X$ \alpha $ cluster calculations of
spin-states in hydrogen and Cu oxide
clusters . . . . . . . . . . . . . . . . 223--238
K. Takai and
M. Seike and
K. Tanaka and
Y. Hayafuji New pseudo-binary titanium silicide
systems for lowering phase
transformation temperature . . . . . . . 239--261
Hiroshi Yukawa and
Shigeyuki Ito and
Daisuke Yamashita and
Masahiko Morinaga Local electronic structures of hydrogen
and phase stability of vanadium hydride,
V$_2$H . . . . . . . . . . . . . . . . . 263--273
Wataru Takahara and
Hiroshi Maeda and
Fumiyoshi Minami Superconducting transition temperature
of Laves phase V$_2$Zr compounds with
alloyed magnetic elements . . . . . . . 275--281
Takeshi Mukoyama and
Masayuki Uda A new approach to electron transition
during inner-shell ionization . . . . . 283--297
JoséLuis Mozos and
Pablo Ordejón and
Mads Brandbyge and
Jeremy Taylor and
Kurt Stokbro Density functional theory calculations
of quantum electron transport: carbon
nanotubes-gold contacts . . . . . . . . 299--314
Yi Liu and
Hiroshi Yukawa and
Masahiko Morinaga Energetics and chemical bonding of
lithium absorbed carbon nanotubes . . . 315--330
László Kövér Interpreting Auger spectra in cluster
approximation . . . . . . . . . . . . . 331--352
Yasuji Muramatsu Theoretically predicted soft X-ray
emission and absorption spectra of
graphitic-structured BC$_2$N . . . . . . 353--361
Á. Nagy Theories for excited states . . . . . . 363--381
Erkki J. Brändas New perspectives in theoretical chemical
physics . . . . . . . . . . . . . . . . 383--397
Y. Nakajima and
M. Hoshino and
D. Yamashita and
M. Uda Near edge structures of Mg-, Co-, Cu-
and Zn-tetraphenylporphyrins measured by
PESA and calculated with DV--X$ \alpha $ 399--405
Shuji Matsuo and
Kaori Shirozu and
Yuichi Tateishi and
Hisanobu Wakita and
Takushi Yokoyama Theoretical analysis of XANES for
aqueous aluminum salt solutions . . . . 407--417
D. Yamashita and
Y. Nakajima and
H. Nakamatsu and
M. Uda Self-absorption correction for Mn, Fe
and Cu L X-ray spectra based on MO
calculations . . . . . . . . . . . . . . 419--427
Yoshiyuki Sakai First-principles analysis of tunneling
spectra for rutile TiO$_2$ (110) surface
with oxygen vacancies . . . . . . . . . 429--438
Noboru Esashi and
Yasuhiko Ohama and
Yoshinori Hayafuji Electronic structures of silicon
clusters with vacancies . . . . . . . . 439--451
Yoko Uchida and
Tomoko Jimbo and
D. Yamashita and
M. Uda Density of states of Cu with stacking
faults . . . . . . . . . . . . . . . . . 453--463
Sunao Sugihara and
Masahiro Yamamoto and
Takamasa Isobe and
Yukio Yutoh Analysis of wetting property of
electrode metal on A1N at their
interface using discrete variational-X$
\alpha $ . . . . . . . . . . . . . . . . 465--474
H. Adachi and
M. Uda and
H. Wakita Preface . . . . . . . . . . . . . . . . xvii--xvii
Anonymous Contributors . . . . . . . . . . . . . . xiii--xvi
Anonymous Editorial Board . . . . . . . . . . . . ii--iii
Robert K. Nesbet Local and Nonlocal Potential Functions
in Density Functional Theory . . . . . . 1--23
Robert van Leeuwen Density Functional Approach to the
Many-Body Problem: Key Concepts and
Exact Functionals . . . . . . . . . . . 25--94
Ingvar Lindgren and
Sten Salomonson Differentiability in Density-Functional
Theory . . . . . . . . . . . . . . . . . 95--117
Roman F. Nalewajski Electronic Structure and Chemical
Reactivity: Density Functional and
Information-Theoretic Perspectives . . . 119--184
John Avery and
James Avery Kramers Pairs in Configuration
Interaction . . . . . . . . . . . . . . 185--206
John Avery and
James Avery and
Osvaldo Goscinski Natural Orbitals from Generalized
Sturmian Calculations . . . . . . . . . 207--216
T. Miyazaki Comment from Experimental Results on
``Was H$_2^-$ Observed in Solid H$_2$? A
Theoretical Answer''(H. U. Suter, B.
Engels and S. Lunell, Adv. Quantum Chem.
40 (2001) 133) . . . . . . . . . . . . . 217--218
Anonymous Contents . . . . . . . . . . . . . . . . v--vii
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Anonymous Preface . . . . . . . . . . . . . . . . xi--xii
Isaac B. Bersuker A Unique Jahn--Teller Mechanism of all
the Symmetry Breakings in Molecular
Systems and Condensed Matter . . . . . . 1--12
B. R. Judd and
Edwin Lo Icosahedral Quarks . . . . . . . . . . . 13--19
E. D. Savage and
G. E. Stedman Antilinear Particle--Hole Conjugation
Operators in Jahn--Teller Theory . . . . 21--43
Giuseppe Bevilacqua and
Liana Martinelli and
Giuseppe Pastori Parravicini Renner--Teller Interaction Matrices and
Green's Function Formalism . . . . . . . 45--57
Victor Polinger Tunneling in Jahn--Teller Systems and
Multidimensional WKB Approximation . . . 59--88
Huanming Li and
Victor Z. Polinger and
Janette L. Dunn and
Colin A. Bates Tunneling Path and Ground State
Crossover in Linear $ T \otimes (e
\oplus t_2) $ and Quadratic $ G \otimes
(g \oplus h) $ Jahn--Teller Systems . . 89--102
M. Baer and
Á. Vibók and
G. J. Halász and
D. J. Kouri The Electronic Non-Adiabatic Coupling
Terms: On the Connection between
Molecular Physics and Field Theory . . . 103--118
Eugene S. Kryachko Nonadiabatic Coupling: General Features
and Relation to Molecular Properties . . 119--133
V. Hizhnyakov and
V. Boltrushko and
H. Kaasik and
I. Sildos Jahn--Teller Effect in the Excited
State: Anomalous Temperature Dependence
of the Zero-Phonon Line . . . . . . . . 135--149
V. Hizhnyakov and
H. Kaasik Critical Dependence of Multiphonon
Transitions on Interaction Strength and
Temperature . . . . . . . . . . . . . . 151--168
Faten Al-Hazmi and
Victor Z. Polinger and
Janette L. Dunn and
Colin A. Bates and
Elie A. Moujaes and
Michel Abou-Ghantous Non-Condon Correction to Franck--Condon
Values of Second-order Reduction
Factors: The Cubic $ {T} $ Term . . . . 169--182
Erwin Lijnen and
Arnout Ceulemans Embedding of the K$_{10}$ Graph on a
Surface with Seven Cross-caps and the
Icosahedral $ H \otimes 2 h$
Jahn--Teller Surface . . . . . . . . . . 183--198
H. Köppel and
I. Bâldea and
P. G. Szalay Combined Jahn--Teller and
Pseudo-Jahn--Teller Effects in the
Benzene Radical Cation . . . . . . . . . 199--217
P. W. Fowler Symmetry Aspects of Distortivity in $
\pi $ Systems . . . . . . . . . . . . . 219--237
Tohru Sato and
Yasutaka Kuzumoto and
Ken Tokunaga and
Hideaki Tanaka and
Hiroshi Imahori Jahn--Teller Effect in Circulenes . . . 239--255
Takashi Kato and
Kazuyuki Hirao Vibronic Interactions and Jahn--Teller
Effects in Charged Hydrocarbons . . . . 257--271
F. Cimpoesu and
K. Hirao and
N. Stanica and
V. Chihaia The Spin Hamiltonian Effective Approach
to the Vibronic Effects-Selected Cases 273--288
Martin Lüders and
Nicola Manini Jahn--Teller Distortions and Excitation
Energies in C$_{60}$$^{n+}$ . . . . . . 289--304
A. V. Nikolaev and
K. H. Michel Many Electron- and Hole Terms of
Molecular Ions C$_{60}$$^{n \pm }$ . . . 305--312
Tatsuhisa Kato Cage Structure Distortion of Fullerenes 313--317
S. S. Sookhun and
C. A. Bates and
J. L. Dunn and
W. Diery Multiple Occupancy of Triply Degenerate
States in Icosahedral Symmetry . . . . . 319--334
I. D. Hands and
J. L. Dunn and
C. A. Bates Vibronic-induced Shifts in the Optical
Spectra of Doped Fullerenes . . . . . . 335--353
M. Atanasov and
D. Reinen A DFT Based Parameterization of the
Vibronic Mixing between Two
Non-degenerate Electronic States and the
Application to $ s^2$-lone Pairs . . . . 355--368
F. Cimpoesu and
K. Hirao The Ab Initio Analytical Approach of
Vibronic Quantities: Application to
Inorganic Stereochemistry . . . . . . . 369--387
Serguei A. Borshch Vibronic Interactions in High Nuclearity
Clusters . . . . . . . . . . . . . . . . 389--400
I. Ya. Ogurtsov and
V. Mirzac On the Jahn--Teller Origin of the
Phosphorus Molecule P$_4$ Activation by
One- and Two-Electron Reduction . . . . 401--412
Kim R. Dunbar and
Eric J. Schelter and
Boris S. Tsukerblat and
Andrei V. Palii and
Sergei M. Ostrovsky and
Vadim Yu. Mirovitskii and
Sophia I. Klokishner Magnetic Properties of a Low Symmetry $
d^5 $ Complex: An Adiabatic
Pseudo-Jahn--Teller Problem . . . . . . 413--428
E. Coronado and
S. Klokishner and
O. Reu and
B. Tsukerblat Pseudo-Jahn--Teller Origin of the
Metastable States in Sodium
Nitroprusside . . . . . . . . . . . . . 429--444
J. A. Aramburu and
M. T. Barriuso and
P. García Fernández and
M. Moreno Jahn--Teller Ions in Cubic Crystals
Explored Through DFT Calculations . . . 445--459
Philip L. W. Tregenna-Piggott Analysis of the EPR and Raman Scattering
of Copper(II) Doped CaO . . . . . . . . 461--481
Yurii V. Yablokov and
Maria A. Augustyniak-Jablokow and
Michael Hitchman and
Dirk Reinen The Mechanisms of Jahn--Teller Complex
Reorientations . . . . . . . . . . . . . 483--496
A. Ya Fishman and
M. A. Ivanov and
T. E. Kurennykh and
A. S. Lahtin and
L. L. Surat and
V. B. Vykhodets Diffusion in Concentrated Jahn--Teller
Systems . . . . . . . . . . . . . . . . 497--508
R. Acevedo and
C. Portillo and
G. Navarro and
T. Meruane Spectral Intensities in Cubic
Stoichiometric Elpasolites: The
Cs$_2$NaSmCl$_6$ and Cs$_2$NaEuCl$_6$
Systems . . . . . . . . . . . . . . . . 509--525
C. N. Avram and
Gh. E. Draganescu and
N. M. Avram Jahn--Teller Effect in Laser Crystal
LiCaAlF$_6$ $ \colon $ Cr$^{3+}$ . . . . 527--534
Shugo Suzuki and
Tadahiko Chida and
Kenji Nakao Electron Correlation and Jahn--Teller
Effect in Alkali-Metal-Doped C$_{60}$ 535--554
N. Kristoffel Vibronic Renormalization of
Superconductivity Gaps in a Two-Band
Model of Cuprates . . . . . . . . . . . 555--561
I. Gordon and
P. Wagner and
V. V. Moshchalkov and
Y. Bruynseraede and
L. Pinsard and
A. Revcolevschi Orbital Ordering and the Cooperative
Jahn--Teller Effect in Single Crystals
of the Magnetic Perovskite La$_{7 /
8}$Sr$_{1 / 8}$MnO$_3$ . . . . . . . . . 563--578
S. P. Dolin and
A. A. Levin and
T. Yu Mikhailova and
M. V. Solin Low-Temperature Phase Transition and
Structure of Ordered Phase in
K$_3$H(SO$_4$)$_2$ (TKHS)-Family
Materials . . . . . . . . . . . . . . . 579--586
A. E. Nikiforov and
S. E. Popov Cooperative Dynamical Effect in
Rhombohedral LaMnO$_3$ . . . . . . . . . 587--598
V. S. Mironov and
L. F. Chibotaru and
A. Ceulemans First-order Phase Transition in UO$_2$:
The Interplay of the $ 5 f^2$--$ 5 f^2$
Superexchange Interaction and
Jahn--Teller Effect . . . . . . . . . . 599--616
Motohiro Nakano and
Gen-etsu Matsubayashi and
Takasuke Matsuo Dynamic Jahn--Teller Character of
Manganese(III) Spin-Crossover Complex
[Mn(taa)] (H$_3$
taa\doublebondtris(1-(2-azolyl)-2-azabuten-4-yl)amine) 617--630
Eva Majerníková and
S. Shpyrko Ground State of Quantum Jahn--Teller
Model: Selftrapping vs. Correlated
Phonon-assisted Tunneling . . . . . . . 631--648
L. F. Chibotaru Microscopic Approach to Cooperative
Jahn--Teller Effect in Crystals with
Strong Intra-Site Vibronic Coupling . . 649--667
Anonymous Anniversary Isaac Bersuker 75 . . . . . xxxiii--xxxvi
Anonymous Contents . . . . . . . . . . . . . . . . v--xvi
Anonymous Contributors . . . . . . . . . . . . . . xvii--xxii
Anonymous Obituary Frank Ham (1928--2002) . . . . xxvii--xxxi
Anonymous Preface . . . . . . . . . . . . . . . . xxiii--xxv
Remigio Cabrera-Trujillo and
John R. Sabin The Theory and Computation of Energy
Deposition Properties . . . . . . . . . 1--5
P. L. Grande and
G. Schiwietz Ionization and Energy Loss Beyond
Perturbation Theory . . . . . . . . . . 7--46
Néstor R. Arista and
Agustín F. Lifschitz Non-Linear Approach to the Energy Loss
of Ions in Solids . . . . . . . . . . . 47--77
M. J. Caturla and
A. Gras Martí and
J. J. Jiménez-Rodríguez and
J.-C. Jiménez Saez and
M.-C. Pérez-Martín Molecular Dynamics Simulations of Energy
Deposition in Solids . . . . . . . . . . 79--98
R. Cabrera-Trujillo and
J. R. Sabin and
E. Deumens and
Y. Öhrn Dynamical Processes in Stopping Cross
Sections . . . . . . . . . . . . . . . . 99--124
V. A. Khodyrev The Treatment of Energy Loss in Terms of
Induced Current Density . . . . . . . . 125--158
E. J. McGuire The Use of Green's Functions in the
Calculation of Proton Stopping Power . . 159--174
R. C. Monreal and
F. Flores Charge Exchange Processes in Low Energy
Ion-Metal Collisions . . . . . . . . . . 175--199
R. Díez Muiño and
A. Arnau Nonlinear Screening and Electron Capture
Processes of Ions in Metals . . . . . . 201--221
M. Alducin and
J. I. Juaristi Energy Loss in the Interaction of Atomic
Particles with Solid Surfaces . . . . . 223--245
J. M. Pitarke and
I. G. Gurtubay and
V. U. Nazarov Nonlinear, Band-Structure, and Surface
Effects in the Interaction of Charged
Particles with Solids . . . . . . . . . 247--275
Richard J. Mathar and
S. B. Trickey and
John R. Sabin Electronic Stopping and Momentum Density
of Diamond from First-Principles
Treatment of the Microscopic Dielectric
Function . . . . . . . . . . . . . . . . 277--288
Anonymous Contents . . . . . . . . . . . . . . . . v--viii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Anonymous Preface . . . . . . . . . . . . . . . . xi--xi
A. Sarasola and
R. H. Ritchie and
E. Zaremba and
P. M. Echenique Density Functional Theory-based Stopping
Power for $3$D and $2$D Systems . . . . 1--28
K. T\Hokési and
X.-M. Tong and
C. Lemell and
J. Burgdörfer Friction Force for Charged Particles at
Large Distances from Metal Surfaces . . 29--64
F. J. García de Abajo and
V. H. Ponce Resonant-Coherent Excitation of
Channeled Ions . . . . . . . . . . . . . 65--89
L. E. Porter The Barkas-Effect Correction to
Bethe--Bloch Stopping Power . . . . . . 91--119
Remigio Cabrera-Trujillo and
John R. Sabin and
Jens Oddershede Molecular Stopping Powers from the
Target Oscillator Strength Distribution 121--151
Peter Bauer and
Dieter Semrad Chemical and Physical State Effects in
Electronic Stopping . . . . . . . . . . 153--163
Lukás Pichl and
Robert J. Buenker and
Mineo Kimura Calculation of Cross-Sections for Proton
and Antiproton Stopping in Molecules . . 165--193
Salvador A. Cruz and
Jacques Soullard Advances in the Core-and-Bond Formalism
for Proton Stopping in Molecular Targets 195--239
Scott M. Cohen Aspects of Relativistic Sum Rules . . . 241--265
István Nagy and
Barnabás Apagyi Stopping Power of an Electron Gas for
Heavy Unit Charges: Models in the
Kinetic Approximation . . . . . . . . . 267--291
James W. Dufty and
Bernard Talin and
Annette Calisti High $Z$ Ions in Hot, Dense Matter . . . 293--305
N. Stolterfoht and
B. Sulik Interferences in Electron Emission from
H$_2$ Induced by Fast Ion Impact . . . . 307--327
Hans Bichsel Thoughts About Nanodosimetry . . . . . . 329--338
Anonymous Contents . . . . . . . . . . . . . . . . v--viii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Anonymous Index . . . . . . . . . . . . . . . . . xi--xi
Sten O. Nilsson Lill and
Peter Dinér and
Daniel Pettersen and
Mohamed Amedjkouh and
Per Ahlberg Development of Chiral Catalysts for
Stereoselective Synthesis by
Deprotonations --- Experimentation in
Interplay with Computational Chemistry 1--22
A. Henningsson and
A. Stashans and
A. Sandell and
H. Rensmo and
S. Södergren and
H. Lindström and
L. Vayssieres and
A. Hagfeldt and
S. Lunell and
H. Siegbahn Proton Insertion in Polycrystalline
WO$_3$ Studied with Electron
Spectroscopy and Semi-empirical
Calculations . . . . . . . . . . . . . . 23--36
Björn O. Roos and
Per-Åke Malmqvist On the Effects of Spin-Orbit Coupling on
Molecular Properties: Dipole Moment and
Polarizability of PbO and Spectroscopic
Constants for the Ground and Excited
States . . . . . . . . . . . . . . . . . 37--49
Eudes E. Fileti and
Kaline Coutinho and
Sylvio Canuto Is There a Favorite Isomer for
Hydrogen-Bonded Methanol in Water? . . . 51--63
Guilin Duan and
Vedene H. Smith, Jr. and
Donald F. Weaver Validation of the Applicability of Force
Fields to Reproduce Ab Initio
Noncovalent Interactions Involving
Aromatic Groups . . . . . . . . . . . . 65--92
Erkki J. Brändas Are Jordan Blocks Necessary for the
Interpretation of Dynamical Processes in
Nature? . . . . . . . . . . . . . . . . 93--106
Brian Weiner Antisymmetrized Geminal Power Coherent
States . . . . . . . . . . . . . . . . . 107--127
Frank E. Harris Current Methods for Coulomb Few-Body
Problems . . . . . . . . . . . . . . . . 129--155
John Avery and
James Avery and
Vincenzo Aquilanti and
Andrea Caligiana Atomic Densities, Polarizabilities, and
Natural Orbitals Derived from
Generalized Sturmian Calculations . . . 157--176
Paolo Lazzeretti Electric Field Gradient Effects on
Magnetic Susceptibility . . . . . . . . 177--191
David Z. Goodson and
Alexey V. Sergeev Singularity Structure of Mòller-Plesset
Perturbation Theory . . . . . . . . . . 193--208
Monika Musia\l and
Stanislaw A. Kucharski and
Rodney J. Bartlett Approximate Inclusion of the $ T_3 $ and
$ R_3 $ Operators in the
Equation-of-motion Coupled-cluster
Method . . . . . . . . . . . . . . . . . 209--222
Alejandro Palma Operator Algebra: From Franck--Condon to
Floquet Theory . . . . . . . . . . . . . 223--238
Erik Sjöqvist On the Alleged Nonlocal and Topological
Nature of the Molecular Aharonov--Bohm
Effect . . . . . . . . . . . . . . . . . 239--252
R. Cabrera-Trujillo and
John R. Sabin and
E. Deumens and
Y. Öhrn Calculation of Cross Sections in
Electron-Nuclear Dynamics . . . . . . . 253--274
O. Tapia and
Gustavo A. Arteca Generalized Electronic Diabatic Ansatz:
a Post-Born--Oppenheimer Approach to
Electronuclear Dynamics in External
Fields . . . . . . . . . . . . . . . . . 275--291
David A. Micha and
Brian Thorndyke The Quantum-Classical Density Operator
for Electronically Excited Molecular
Systems . . . . . . . . . . . . . . . . 293--314
Milan Trsic and
Wagner F. D. Angelotti and
Fábio A. Molfetta The Generator Coordinate Method for
Atomic and Molecular Systems: Revision
and Further Developments . . . . . . . . 315--329
E. Gindensperger and
C. Meier and
J. A. Beswick Hybrid Quantum/Classical Dynamics Using
Bohmian Trajectories . . . . . . . . . . 331--346
Gian Luigi Bendazzoli and
Stefano Evangelisti The Hückel Model of Polyacetylene
Revisited: Asymptotic Analysis of
Peierls Instability . . . . . . . . . . 347--368
Michael Springborg and
Yi Dong Conjugated Polymers in External DC
Fields . . . . . . . . . . . . . . . . . 369--392
Ofir E. Alon and
Vitali Averbukh and
Nimrod Moiseyev Atoms, Molecules, Crystals and Nanotubes
in Laser Fields: From Dynamical Symmetry
to Selective High-Order Harmonic
Generation of Soft X-Rays . . . . . . . 393--421
F. Remacle and
E. S. Kryachko Small Gold Clusters Au$_{5 \leq n \leq
8}$ and Their Cationic and Anionic
Cousins . . . . . . . . . . . . . . . . 423--464
P. Froelich and
S. Jonsell and
A. Saenz and
S. Eriksson and
B. Zygelman and
A. Dalgarno Positron-Electron Annihilation in
Hydrogen-Antihydrogen Collisions . . . . 465--480
Anonymous Acknowledgement . . . . . . . . . . . . xix--xix
Anonymous Contents . . . . . . . . . . . . . . . . v--xi
Anonymous Contributors . . . . . . . . . . . . . . xiii--xvi
Anonymous List of publications of Osvaldo
Goscinski . . . . . . . . . . . . . . . xxiii--xxx
Anonymous Preface . . . . . . . . . . . . . . . . xvii--xviii
Anonymous Quantum Chemistry --- Theory, Models,
and Computations . . . . . . . . . . . . xxi--xxii
Jan Linderberg Bonding in the Perchlorate Anion and
Radical . . . . . . . . . . . . . . . . 1--8
Filip Pawlowski and
Poul Jòrgensen and
Christof Hättig Cauchy Moments of Ne, Ar, and Kr Atoms
Calculated Using the Approximate Coupled
Cluster Triples Model CC3 . . . . . . . 9--21
Zsolt Bihary and
Mark A. Ratner Density of States and Transmission in
Molecular Transport Junctions . . . . . 23--34
Hendrik J. Monkhorst GW Method for Extended, Periodic Systems
with a Mixed Slater-Orbital/Plane-Wave
Basis and Fourier Transform Techniques 35--45
Remigio Cabrera-Trujillo and
John R. Sabin and
Erik Deumens and
Yngve Öhrn Orientational Effects in Energy
Deposition by Protons in Water . . . . . 47--57
John M. H. Lo and
Mariusz Klobukowski and
Geerd H. F. Diercksen Low-Lying Excited States of the Hydrogen
Molecule in Cylindrical Harmonic
Confinement . . . . . . . . . . . . . . 59--89
Peter Sigmund Interplay of Classical and Quantum
Mechanics in the Theory of
Charged-Particle Stopping . . . . . . . 91--110
John W. Perram and
Edgar R. Smith Elliptic Functions of the Worst Kind:
Non-linear Quantisation of the Classical
Spherical Pendulum . . . . . . . . . . . 111--125
Rubén H. Contreras and
Juan E. Peralta and
Verónica Barone and
Gustavo E. Scuseria Theoretical NMR $^n$J($^{13}$C,
$^{13}$C) Scalar Couplings as Probes to
Study Diamagnetic Ring Currents in
Fullerenes . . . . . . . . . . . . . . . 127--139
Sylvio Canuto and
Kaline Coutinho and
Prasanta K. Mukherjee The Dipole Polarizability of F$^-$ in
Aqueous Solution. A Sequential Monte
Carlo/Quantum Mechanics Study . . . . . 141--150
Jacek Komasa In Search for the Negative
Polarizability States --- the E F $^1
\Sigma_g^+$ State of Hydrogen Molecule 151--159
Marina Sanchez and
Patricio F. Provasi and
Gustavo A. Aucar and
Stephan P. A. Sauer On the Usage of Locally Dense Basis Sets
in the Calculation of NMR Indirect
Nuclear Spin-Spin Coupling Constants:
Vicinal Fluorine-Fluorine Couplings . . 161--183
Ivana Paidarová and
Stephan P. A. Sauer Calculations of Dipole and Quadrupole
Polarizability Radial Functions for LiH
and HF: a Comparison of Different Linear
Response Methods . . . . . . . . . . . . 185--208
Sergei N. Yurchenko and
Walter Thiel and
Miguel Carvajal and
Hai Lin and
Per Jensen Rotation-Vibration Motion of Pyramidal
XY$_3$ Molecules Described in the Eckart
Frame: The Calculation of Intensities
with Application to NH$_3$ . . . . . . . 209--238
Monika Sobczyk and
Piotr Skurski and
Jack Simons Dissociative Low-Energy Electron
Attachment to the C\bondS Bond of
H$_3$CSCH$_3$ Influenced by Coulomb
Stabilization . . . . . . . . . . . . . 239--251
J. F. Ogilvie and
J. Oddershede Dunham's Formalism Applied in Reduction
of Spectral Data of Diatomic Molecules
and the Development of Computational
Spectrometry . . . . . . . . . . . . . . 253--317
Stephan P. A. Sauer and
Hans Jòrgen Aa. Jensen and
John F. Ogilvie Quantum-Chemical Calculations of Radial
Functions for Rotational and Vibrational
$g$ Factors, Electric Dipolar Moment and
Adiabatic Corrections to the Potential
Energy for Analysis of Spectra of
HeH$^+$ . . . . . . . . . . . . . . . . 319--334
R. Cabrera-Trujillo and
S. A. Cruz and
J. Soullard From the Orbital Implementation of the
Kinetic Theory to the Polarization
Propagator Method in the Study of Energy
Deposition Problems . . . . . . . . . . 335--367
Lucas Visscher Magnetic Balance and Explicit
Diamagnetic Expressions for Nuclear
Magnetic Resonance Shielding Tensors . . 369--381
Trond Saue Spin-Interactions and the
Non-relativistic Limit of
Electrodynamics . . . . . . . . . . . . 383--405
Frank E. Harris and
Vedene H. Smith, Jr. Highly Compact Wavefunctions for
Two-Electron Systems . . . . . . . . . . 407--419
Juraj Raab and
Björn O. Roos Excitation Energies for Transition Metal
Atoms --- a Comparison between Coupled
Cluster Methods and Second-Order
Perturbation Theory . . . . . . . . . . 421--433
S. Ajith Perera and
Rodney J. Bartlett A Reinvestigation of Ramsey's Theory of
NMR Coupling . . . . . . . . . . . . . . 434--467
Stephan P. A. Sauer The Rotational $g$ Tensor of HF, H$_2$O,
NH$_3$, and CH$_4$: a Comparison of
Correlated Ab Initio Methods . . . . . . 469--490
Anonymous Contents . . . . . . . . . . . . . . . . v--xi
Anonymous Contributors . . . . . . . . . . . . . . xiii--xv
Lene B. Oddershede and
John R. Sabin Jens Oddershede --- Adventurer in
Quantum Chemistry . . . . . . . . . . . xvii--xix
Mark Wladyslawski and
Marcel Nooijen Analytical Energy Gradients for
Excited-State Coupled-Cluster Methods:
Automated Algebraic Derivation of First
Derivatives for Equation-of-Motion
Coupled-Cluster and Similarity
Transformed Equation-of-Motion
Coupled-Cluster Theories . . . . . . . . 1--101
James Avery and
John Avery Autoionizing States of Atoms Calculated
Using Generalized Sturmians . . . . . . 103--119
Ramon Carbó-Dorca Mathematical Elements of Quantum
Electronic Density Functions . . . . . . 121--207
Alán Aspuru-Guzik and
William A. Lester, Jr. Quantum Monte Carlo: Theory and
Application to Molecular Systems . . . . 209--226
Salvatore Capozziello and
Alessandra Lattanzi From Fischer Projections to Quantum
Mechanics of Tetrahedral Molecules: New
Perspectives in Chirality . . . . . . . 227--247
David Masiello and
Erik Deumens and
Yngve Öhrn On the Canonical Formulation of
Electrodynamics and Wave Mechanics . . . 249--297
John R. Sabin and
Jens Oddershede Stopping Power --- What Next? . . . . . 299--319
Anonymous Contents . . . . . . . . . . . . . . . . v--vii
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Erkki Brändas and
John R. Sabin Preface . . . . . . . . . . . . . . . . xi--xii
Peter Cronstrand and
Yi Luo and
Hans Ågren Multi-Photon Absorption of Molecules . . 1--21
Janet E. Del Bene and
José Elguero Two-Bond Spin-Spin Coupling Constants
($^{2h}$J$_{X \bond {}Y}$) Across
X\bondH\bondY Hydrogen Bonds: Some
Fundamental Questions . . . . . . . . . 23--35
Christof Hättig Structure Optimizations for Excited
States with Correlated Second-Order
Methods: CC2 and ADC(2) . . . . . . . . 37--60
Frank E. Harris Angular Symmetry and Hylleraas
Coordinates in Four-Body Problems . . . 61--75
Chris E. Mohn and
David J. D. Wilson and
Ola B. Lutnæs and
Trygve Helgaker and
Kenneth Ruud The Rotational $g$ Tensor as a Benchmark
for \em Ab Initio Molecular Property
Calculations . . . . . . . . . . . . . . 77--90
K. J. Jalkanen and
V. Würtz Jürgensen and
I. M. Degtyarenko Linear Response Properties Required to
Simulate Vibrational Spectra of
Biomolecules in Various Media:
(R)-Phenyloxirane (a Comparative
Theoretical and Spectroscopic
Vibrational Study) . . . . . . . . . . . 91--124
Allan Gross and
Kurt V. Mikkelsen A Theoretical Model to Calculate
Fundamental Physical Parameters for
Molecule-Particle Interactions . . . . . 125--142
Antonio Rizzo and
Sonia Coriani Birefringences: a Challenge for Both
Theory and Experiment . . . . . . . . . 143--184
Magdalena Pecul and
Kenneth Ruud The Ab Initio Calculation of Optical
Rotation and Electronic Circular
Dichroism . . . . . . . . . . . . . . . 185--212
Jack Simons Response of a Molecule to Adding or
Removing an Electron . . . . . . . . . . 213--233
Raphael J. F. Berger and
Dage Sundholm A Non-Iterative Numerical Solver of
Poisson and Helmholtz Equations Using
High-Order Finite-Element Functions . . 235--247
M. Urban and
V. Kellö Some Trends in Relativistic and Electron
Correlation Effects in Electric
Properties of Small Molecules . . . . . 249--269
Zilvinas Rinkevicius and
Lyudmyla Telyatnyk and
Olav Vahtras Restricted Density Functional Response
Theory for Open-Shell Systems . . . . . 271--288
Danny L. Yeager The Multiconfigurational Spin-Tensor
Electron Propagator Method (MCSTEP) . . 289--313
Anonymous Contents . . . . . . . . . . . . . . . . v--viii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Jens Oddershede Poul Jòrgensen and His Science . . . . . xxi--xxix
Yngve Öhrn Jan Linderberg, Scientist, Teacher,
Friend . . . . . . . . . . . . . . . . . xiii--xix
Jeppe Olsen and
Hans Jòrgen Aagaard Jensen Preface . . . . . . . . . . . . . . . . xi--xi
Peng-Dong Fan and
Piotr Piecuch The Usefulness of Exponential Wave
Function Expansions Employing One- and
Two-Body Cluster Operators in Electronic
Structure Theory: The Extended and
Generalized Coupled-Cluster Methods . . 1--57
Paul E. S. Wormer and
Josef Paldus Angular Momentum Diagrams . . . . . . . 59--123
Ivan Gutman Chemical Graph Theory-The Mathematical
Connection . . . . . . . . . . . . . . . 125--138
Alexander A. Oliferenko and
Sergei A. Pisarev and
Vladimir A. Palyulin and
Nikolai S. Zefirov Atomic Charges via Electronegativity
Equalization: Generalizations and
Perspectives . . . . . . . . . . . . . . 139--156
D\vzevad Belki\'c Fast Padé Transform for Exact
Quantification of Time Signals in
Magnetic Resonance Spectroscopy . . . . 157--233
Roman F. Nalewajski Probing the Interplay between Electronic
and Geometric Degrees-of-Freedom in
Molecules and Reactive Systems . . . . . 235--305
Anonymous Contents . . . . . . . . . . . . . . . . v--vi
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Erkki J. Brändas and
John R. Sabin Preface . . . . . . . . . . . . . . . . ix--x
John R. Sabin Theoretical Studies of the Interaction
of Radiation with Biomolecules . . . . . 1--3
Clemens von Sonntag Free-Radical-Induced DNA Damage as
Approached by Quantum-Mechanical and
Monte Carlo Calculations: An Overview
from the Standpoint of an
Experimentalist . . . . . . . . . . . . 5--20
A. Muñoz and
F. Blanco and
J. C. Oller and
J. M. Pérez and
G. García Energy Deposition Models at the
Molecular Level in Biological Systems 21--57
Xifeng Li and
Michael D. Sevilla DFT Treatment of Radiation Produced
Radicals in DNA Model Systems . . . . . 59--87
Franti\vsek Ture\vcek Computational Studies of Radicals
Relevant to Nucleic Acid Damage . . . . 89--120
Emilie Cauët and
Jacques Liévin Radical Cations of the Nucleic Bases and
Radiation Damage to DNA: Ab Initio Study 121--147
N. Stolterfoht and
R. Cabrera-Trujillo and
R. Hellhammer and
Z. Pesi\'c and
E. Deumens and
Y. Öhrn and
J. R. Sabin Charge Exchange and Fragmentation in
Slow Collisions of He$^{2+}$ with Water
Molecules . . . . . . . . . . . . . . . 149--170
Jack Simons How Very Low-Energy (0.1-2 eV) Electrons
Cause DNA Strand Breaks . . . . . . . . 171--188
I. Baccarelli and
F. A. Gianturco and
A. Grandi and
R. R. Lucchese and
N. Sanna Electron-Driven Molecular Processes
Induced in Biological Systems by
Electromagnetic and Other Ionizing
Sources . . . . . . . . . . . . . . . . 189--230
Abraham F. Jalbout and
Ludwik Adamowicz Electron Attachment to DNA Base
Complexes . . . . . . . . . . . . . . . 231--251
Béla Sulik and
Károly T\Hokési Accelerating Multiple Scattering of
Electrons by Ion Impact: Contribution to
Molecular Fragmentation and Radiation
Damages . . . . . . . . . . . . . . . . 253--276
A. Akar and
H. Gümüs and
N. T. Okumu\cso\uglu Total Electron Stopping Powers and
CSDA-Ranges from $ 20 $ eV to $ 10 $ MeV
Electron Energies for Components of DNA
and RNA . . . . . . . . . . . . . . . . 277--288
Helmut Paul and
Oksana Geithner and
Oliver Jäkel The Influence of Stopping Powers upon
Dosimetry for Radiation Therapy with
Energetic Ions . . . . . . . . . . . . . 289--306
Anonymous Contents . . . . . . . . . . . . . . . . v--viii
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Erkki Brändas and
John R. Sabin Preface . . . . . . . . . . . . . . . . xi--xii
Norman F. Ramsey Magnetic Resonance Contributions to
Other Sciences . . . . . . . . . . . . . 1--6
Peter E. Toschek A Single Quantum System: Evolution,
Prediction, Observation . . . . . . . . 7--26
Peter J. Mohr The Quantum SI: a Possible New
International System of Units . . . . . 27--36
G. W. F. Drake and
Z.-C. Yan Studies of Light Halo Nuclei from Atomic
Isotope Shifts . . . . . . . . . . . . . 37--56
Th. Stöhlker and
A. Gumberidze and
A. Kumar and
R. Reuschl and
M. Trassinelli Quantum Electrodynamics in One- and
Two-Electron High- $ {Z} $ Ions . . . . 57--65
R. Schuch and
I. Bergström and
T. Fritioff and
Sz. Nagy and
A. Solders and
M. Suhonen Precise Atomic Masses for Fundamental
Physics Determined at SMILETRAP . . . . 67--81
Anonymous HITRAP: a Facility at GSI for Highly
Charged Ions . . . . . . . . . . . . . . 83--98
Walter Greiner Structure of Vacuum and Elementary
Matter: From Superheavies via
Hypermatter to Antimatter-The Vacuum
Decay in Supercritical Fields . . . . . 99--150
Karol Jankowski and
Romuald Slupski and
Jesus R. Flores Asymptotic Behavior of MP2 Correlation
Energies for Closed-Shell Atoms . . . . 151--175
Stephan Fritzsche and
Brajesh K. Mani and
Dilip Angom A Computer-Algebraic Approach to the
Derivation of Feynman--Goldstone
Perturbation Expansions for Open-Shell
Atoms and Molecules . . . . . . . . . . 177--215
Anonymous Experiments on Highly Charged Heavy Ions
in Conjunction with Exotic Atoms . . . . 217--235
Savely G. Karshenboim Conceptual Problems in Phenomenological
Interpretation in Searches for Variation
of Constants and Violation of Various
Invariances . . . . . . . . . . . . . . 237--252
Eric-Olivier Le Bigot and
Ulrich D. Jentschura and
Svetlana Kotochigova and
Peter J. Mohr and
Barry N. Taylor Extensive Calculations of High-Precision
Energy Levels in Hydrogen and Deuterium
Through a Least-Squares Adjustment . . . 253--271
Anonymous Contributors . . . . . . . . . . . . . . ix--xiv
Daniel Kleppner Preface . . . . . . . . . . . . . . . . xvi--xix
Masao Morishita and
Hiroaki Yamamoto and
Yasutomo Matsumoto Thermal Spectroscopy of Magnesium-Zinc
Binary Compounds Near Absolute Zero
Kelvin: Coefficient of the Electronic
Contribution to Heat Capacity and
Density of States in the Vicinity of the
Fermi Level . . . . . . . . . . . . . . 1--12
S. Kishino and
K. Sueoka and
H. Yoshida First-Principles Calculation of Energy
Band Structure of Gallium Arsenide
Crystals Using Madelung Potential . . . 13--21
Ri-Zhu Yin and
Yang-Soo Kim and
Wanuk Choi and
Sung-Soo Kim and
Heejin Kim Structural Analysis and First-Principles
Calculation of Lithium Vanadium Oxide
for Advanced Li-Ion Batteries . . . . . 23--33
Tomohiko Ishii and
Yukikazu Fuke and
Naoko Aizawa and
Masahiro Yamashita Novel Theoretical Prediction Method of
the Haldane Gap among the Azido-Bridged
Compounds by DV--X$ \alpha $ Molecular
Orbital Calculation . . . . . . . . . . 35--46
Kimichika Fukushima First-Principles Analysis of the
Antiferromagnetic State . . . . . . . . 47--60
Chikashi Suzuki and
Toshio Nakagiri Sulfur Trioxide Adsorption on Pt Surface 61--79
Sung Kwan Kim and
Yang-soo Kim and
Kwang-soo No X-Ray Absorption Near-Edge Structure and
Optical Properties of Hafnium Oxynitride
Thin Films . . . . . . . . . . . . . . . 81--88
Yoshitsune Higashiguchi and
Hiroaki Ochiai and
Kazuyuki Igei and
Kengo Ohmori and
Yoshinori Hayafuji Atomic and Electronic Structures of
Boron Clusters in Crystalline Silicon:
The Case of X@B$_6$ and X@B$_{12}$, X
$=$ H--Br . . . . . . . . . . . . . . . 89--102
Keisuke Ishizumi and
Hironori Kawanishi and
Ryo Nakao and
Isao Takahashi and
Hikaru Terauchi and
Yoshinori Hayafuji Particle Size and Surface Effects on
Critical Thickness for Ferroelectricity
of BaTiO$_3$ by ab initio Calculations 103--113
Erkki J. Brändas Quantum Mechanics and the Special and
General Theory of Relativity . . . . . . 115--132
Hironori Kawanishi and
Keisuke Ishizumi and
Isao Takahashi and
Hikaru Terauchi and
Yoshinori Hayafuji Electronic Structures of ATiO$_3$
Perovskite Oxides (A $=$ Ba, Sr, and
Pb): Comparative First-Principles Study 133--143
Yoshifumi Shinzato and
Hiroshi Yukawa and
Masahiko Morinaga and
Takeshi Baba and
Hiromi Nakai New Expression of the Chemical Bond in
Hydrides Using Atomization Energies . . 145--160
Kazuki Sugita and
Masataka Mizuno and
Hideki Araki and
Yasuharu Shirai Electronic Structure and Bonding in
Amorphous Zr$_{67}$Ni$_{33}$ and
Zr$_{67}$Cu$_{33}$ . . . . . . . . . . . 161--174
L. Kövér Local Electronic Structures from
Analyzing and Modeling High-Energy Auger
and Photoelectron Spectra of Solids . . 175--191
Shuji Matsuo and
Hisanobu Wakita X-Ray Absorption Spectroscopic Study on
Polymerization of Aqueous Aluminate by
DV--X$ \alpha $ Molecular-Orbital Method 193--207
Yasuji Muramatsu Soft X-Ray Absorption Spectral Analysis
of Amorphous Carbon and Carbon Black
Using the DV--X$ \alpha $ Method . . . . 209--218
Satoshi Ueda and
Yasuji Muramatsu and
Jonathan D. Denlinger Soft X-Ray Emission Spectral Analysis of
Graphite Fluoride (CF)$_n$ Using the
DV--X$ \alpha $ Calculations . . . . . . 219--226
Sunao Sugihara and
Koujiroh Nishiyama and
Yuka Igarashi and
Kentaroh Morikawa Functions of Metal Oxide for
Thermoelectric Materials and Electronic
Structures . . . . . . . . . . . . . . . 227--243
Yoshifumi Shinzato and
Kenji Komiya and
Yoshitaka Takahashi and
Hiroshi Yukawa and
Masahiko Morinaga and
Shinichi Orimo Characteristics of Chemical Bond in
Perovskite-Type Hydrides . . . . . . . . 245--253
Y. Kowada and
M. Tatsumisago and
T. Minami and
H. Adachi Chemical Bonding of Mobile Cations in
Superionic Conductors . . . . . . . . . 255--270
Liang Pu and
Qing Wang and
Yong Zhang and
Qiang Miao and
Yang-soo Kim and
Zhibing Zhang Architecture of Hydrates and Local
Structure of Acetic Acid Aqueous
Solution: Ab Initio Calculations and
Car--Parrinello Molecular Dynamics
(CPMD) Simulations on Hydrogen-Bonding
Rings, Network, and Intra-Hydrate
Protonation in Multi-Hydrates of Acetic
Acid Monomer . . . . . . . . . . . . . . 271--295
Kazuyoshi Ogasawara and
Shinta Watanabe Current Situation and Future Development
of Discrete Variational Multielectron
Method . . . . . . . . . . . . . . . . . 297--314
Tsutomu Kurisaki and
Yuichi Nakazono and
Shuji Matsuo and
Rupert C. C. Perera and
James H. Underwood and
Hisanobu Wakita Evaluation of Laboratory Ultra-Soft
X-Ray Absorption Spectrometer by Li-K
XANES Measurements and Their DV--X$
\alpha $ Calculations . . . . . . . . . 315--323
Yusuke Kinoshita and
Takayuki Noguchi and
Takeshi Inoue and
Takumi Tomita and
Yoshinori Hayafuji Ab Initio Calculation of the Electronic
Structure of ZnO with an Impurity from
Li to Bi . . . . . . . . . . . . . . . . 325--339
Kimichika Fukushima First-Principles Investigation of
Dimethyl Ether Steam Reforming . . . . . 341--359
Anonymous Subject Index . . . . . . . . . . . . . 361--363
Anonymous Contributors . . . . . . . . . . . . . . xi--xvii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Foreword . . . . . . . . . . . . . . . . xix--xx
Anonymous Preface . . . . . . . . . . . . . . . . xxi--xxviii
Matthew S. Johnson and
Michael E. Goodsite Applications of Theoretical Methods to
Atmospheric Science . . . . . . . . . . 1--4
R. A. Marcus Mass-Independent Oxygen Isotope
Fractionation in Selected Systems.
Mechanistic Considerations . . . . . . . 5--19
João Brandão and
Carolina M. A. Rio and
Wenli Wang An Important Well Studied Atmospheric
Reaction, O($^1$D) $+$ H$_2$ . . . . . . 21--41
Parisa A. Ariya and
Henrik Skov and
Mette M.-L. Grage and
Michael Evan Goodsite Gaseous Elemental Mercury in the Ambient
Atmosphere: Review of the Application of
Theoretical Calculations and
Experimental Studies for Determination
of Reaction Coefficients and Mechanisms
with Halogens and Other Reactants . . . 43--55
James R. Lyons Photolysis of Long-Lived Predissociative
Molecules as a Source of
Mass-Independent Isotope Fractionation:
The Example of SO$_2$ . . . . . . . . . 57--74
R. Jost A New Model of Low Resolution Absorption
Cross Section . . . . . . . . . . . . . 75--100
Solvejg Jòrgensen and
Mette M.-L. Grage and
Gunnar Nyman and
Matthew S. Johnson Isotope Effects in Photodissociation:
Chemical Reaction Dynamics and
Implications for Atmospheres . . . . . . 101--135
Henrik G. Kjaergaard and
Joseph R. Lane and
Anna L. Garden and
Daniel P. Schofield and
Timothy W. Robinson and
Michael J. Mills Atmospheric Photolysis of Sulfuric Acid 137--158
Paul Marshall Computational Studies of the
Thermochemistry of the Atmospheric
Iodine Reservoirs HOI and IONO$_2$ . . . 159--175
Jun Zhao and
Renyi Zhang Theoretical Investigation of Atmospheric
Oxidation of Biogenic Hydrocarbons: a
Critical Review . . . . . . . . . . . . 177--213
Claudette M. Rosado-Reyes and
Mónica Martínez-Avilés and
Joseph S. Francisco Computational Study of the Reaction of
$n$-Bromopropane with OH Radicals and Cl
Atoms . . . . . . . . . . . . . . . . . 215--244
Annia Galano and
J. Raúl Alvarez-Idaboy Atmospheric Reactions of Oxygenated
Volatile Organic Compounds $+$ OH
Radicals: Role of Hydrogen-Bonded
Intermediates and Transition States . . 245--274
A. Ryzhkov and
P. A. Ariya and
F. Raofie and
H. Niki and
G. W. Harris Theoretical and Experimental Studies of
the Gas-Phase Cl-Atom Initiated
Reactions of Benzene and Toluene . . . . 275--295
Jean M. Andino and
Annik Vivier-Bunge Tropospheric Chemistry of Aromatic
Compounds Emitted from Anthropogenic
Sources . . . . . . . . . . . . . . . . 297--310
Glauciete S. Maciel and
David Cappelletti and
Gaia Grossi and
Fernando Pirani and
Vincenzo Aquilanti Elementary Processes in Atmospheric
Chemistry: Quantum Studies of
Intermolecular Dimer Formation and
Intramolecular Dynamics . . . . . . . . 311--332
Srinivasan S. Iyengar and
Xiaohu Li and
Isaiah Sumner The Study of Dynamically Averaged
Vibrational Spectroscopy of
Atmospherically Relevant Clusters Using
Ab Initio Molecular Dynamics in
Conjunction with Quantum Wavepackets . . 333--353
Allan Gross and
Ole John Nielsen and
Kurt V. Mikkelsen From Molecules to Droplets . . . . . . . 355--385
Roberto Bianco and
Shuzhi Wang and
James T. Hynes Theoretical Studies of the Dissociation
of Sulfuric Acid and Nitric Acid at
Model Aqueous Surfaces . . . . . . . . . 387--405
Theo Kurtén and
Hanna Vehkamäki Investigating Atmospheric Sulfuric
Acid-Water-Ammonia Particle Formation
Using Quantum Chemistry . . . . . . . . 407--427
Shawn M. Kathmann and
Gregory K. Schenter and
Bruce C. Garrett The Impact of Molecular Interactions on
Atmospheric Aerosol Radiative Forcing 429--447
Alexey B. Nadykto and
Anas Al Natsheh and
Fangqun Yu and
Kurt V. Mikkelsen and
Jason Herb Computational Quantum Chemistry: a New
Approach to Atmospheric Nucleation . . . 449--478
Anonymous Contents . . . . . . . . . . . . . . . . v--x
Anonymous Contributors . . . . . . . . . . . . . . xi--xvi
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Series Editors . . . . . . . . . . . . . ??
Anonymous Volume Editors . . . . . . . . . . . . . ??
Ya-Jun Liu and
Wei-Hai Fang Multireference and Spin-Orbit
Calculations on Photodissociations of
Hydrocarbon Halides . . . . . . . . . . 1--29
O. Tapia Quantum Linear Superposition Theory for
Chemical Processes: a Generalized
Electronic Diabatic Approach . . . . . . 31--93
Dz and
evad Belki\'c Exact Signal-Noise Separation by
Froissart Doublets in Fast Padé Transform
for Magnetic Resonance Spectroscopy . . 95--179
Marcel Nooijen Reflections on Formal Density Functional
Theory . . . . . . . . . . . . . . . . . 181--216
Roman F. Nalewajski Multiple, Localized, and
Delocalized/Conjugated Bonds in the
Orbital Communication Theory of
Molecular Systems . . . . . . . . . . . 217--250
D\vzevad Belki\'c Quantum Mechanical Methods for
Loss-Excitation and Loss-Ionization in
Fast Ion-Atom Collisions . . . . . . . . 251--321
Anonymous Contributors . . . . . . . . . . . . . . xi--xi
Anonymous Copyright Page . . . . . . . . . . . . . iv--iv
Anonymous Series Editors . . . . . . . . . . . . . ??
Anonymous Volume Editors . . . . . . . . . . . . . ??
John R. Sabin and
Erkki Brändas Preface . . . . . . . . . . . . . . . . ix--ix
S. H. Patil and
Y. P. Varshni Properties of Confined Hydrogen and
Helium Atoms . . . . . . . . . . . . . . 1--24
K. D. Sen and
V. I. Pupyshev and
H. E. Montgomery, Jr. Exact Relations for Confined
One-Electron Systems . . . . . . . . . . 25--77
Eugenio Ley-Koo The Hydrogen Atom Confined in
Semi-infinite Spaces Limited by Conoidal
Boundaries . . . . . . . . . . . . . . . 79--122
N. Aquino The Hydrogen and Helium Atoms Confined
in Spherical Boxes . . . . . . . . . . . 123--171
B. L. Burrows and
M. Cohen Exact Solutions for Confined Model
Systems Using Kummer Functions . . . . . 173--201
Cecil Laughlin Perturbation Theory for a Hydrogen-like
Atom Confined Within an Impenetrable
Spherical Cavity . . . . . . . . . . . . 203--239
Jorge Garza and
Rubicelia Vargas Comparative Study Between the
Hartree--Fock and Kohn--Sham Models for
the Lowest Singlet and Triplet States of
the Confined Helium Atom . . . . . . . . 241--254
Salvador A. Cruz Thomas--Fermi--Dirac-Weizsäcker Density
Functional Formalism Applied to the
Study of Many-electron Atom Confinement
by Open and Closed Boundaries . . . . . 255--283
Richard F. W. Bader Confined Atoms Treated as Open Quantum
Systems . . . . . . . . . . . . . . . . 285--318
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Salvador A. Cruz Preface . . . . . . . . . . . . . . . . ix--ix
Doris Guerra and
Rubicelia Vargas and
Patricio Fuentealba and
Jorge Garza Modeling Pressure Effects on the
Electronic Properties of Ca, Sr, and Ba
by the Confined Atoms Model . . . . . . 1--12
V. K. Dolmatov Photoionization of Atoms Encaged in
Spherical Fullerenes . . . . . . . . . . 13--68
O. P. Charkin and
N. M. Klimenko and
D. O. Charkin DFT Study of Molecules Confined Inside
Fullerene and Fullerene-like Cages . . . 69--114
A. N. Sil and
S. Canuto and
P. K. Mukherjee Spectroscopy of Confined Atomic Systems:
Effect of Plasma . . . . . . . . . . . . 115--175
Tokuei Sako and
Josef Paldus and
Geerd H. F. Diercksen The Energy Level Structure of
Low-dimensional Multi-electron Quantum
Dots . . . . . . . . . . . . . . . . . . 177--201
Elena Degoli and
Stefano Ossicini Engineering Quantum Confined Silicon
Nanostructures: Ab-Initio Study of the
Structural, Electronic and Optical
Properties . . . . . . . . . . . . . . . 203--279
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Salvador A. Cruz Preface . . . . . . . . . . . . . . . . vii--vii
Yaoquan Tu and
Aatto Laaksonen Implementing Quantum Mechanics into
Molecular Mechanics: Combined QM/MM
Modeling Methods . . . . . . . . . . . . 1--15
Vincenzo Barone and
Ma\lgorzata Biczysko and
Giuseppe Brancato Extending the Range of Computational
Spectroscopy by QM/MM Approaches:
Time-Dependent and Time-Independent
Routes . . . . . . . . . . . . . . . . . 17--57
Ignacio Fdez. Galván and
Aurora Muñoz-Losa and
Catalina Soriano-Correa and
M. Luz Sánchez and
M. Elena Martín and
Manuel A. Aguilar Use of the Average Solvent Potential
Approach in the Study of Solvent Effects 59--97
Ricardo A. Mata and
B. J. Costa Cabral QM/MM Approaches to the Electronic
Spectra of Hydrogen-Bonding Systems with
Connection to Many-Body Decomposition
Schemes . . . . . . . . . . . . . . . . 99--144
Guilherme Ferreira de Lima and
Thomas Heine and
Hélio Anderson Duarte Molecular Dynamics of Polypeptides and
Their Inclusion Compounds with $ \beta
$-Cyclodextrin in Aqueous Solution Using
DC--SCC--DFTB/UFF Approach . . . . . . . 145--180
Gerrit Groenhof and
Martial Boggio-Pasqua and
Lars V. Schäfer and
Michael A. Robb Computer Simulations of Photobiological
Processes: The Effect of the Protein
Environment . . . . . . . . . . . . . . 181--212
Thomas S. Hofer and
Andreas B. Pribil and
Bernhard R. Randolf and
Bernd M. Rode Ab Initio Quantum Mechanical Charge
Field Molecular Dynamics: a
Nonparametrized First-Principle Approach
to Liquids and Solutions . . . . . . . . 213--246
Gustavo Pierdominici-Sottile and
Sebastián Fernández Alberti and
Juliana Palma Applications of Mixed-Quantum/Classical
Trajectories to the Study of Nuclear
Quantum Effects in Chemical Reactions
and Vibrational Relaxation Processes . . 247--282
Hideaki Takahashi and
Nobuyuki Matubayasi and
Masayoshi Nakano Development of a Quantum Chemical Method
Combined with a Theory of Solutions:
Free-Energy Calculation for Chemical
Reactions by Condensed Phase Simulations 283--351
Rui Zhang and
Bogdan Lev and
Javier Eduardo Cuervo and
Sergei Yu Noskov and
Dennis R. Salahub A Guide to QM/MM Methodology and
Applications . . . . . . . . . . . . . . 353--400
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xiii--xvi
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Volume Editors . . . . . . . . . . . . . ??
Sylvio Canuto Preface . . . . . . . . . . . . . . . . ix--xi
Ivana Paidarová and
Philippe Durand Unstable States: From Quantum Mechanics
to Statistical Physics . . . . . . . . . 1--49
O. Atabek and
R. Lefebvre and
T. T. Nguyen-Dang Unstable States in Laser Assisted and
Controlled Molecular Processes . . . . . 51--104
Ioannis Thanopulos and
Moshe Shapiro Coherence Effects in Laser-Induced
Continuum Structure . . . . . . . . . . 105--161
Cleanthes A. Nicolaides Theory and State-Specific Methods for
the Analysis and Computation of
Field-Free and Field-Induced Unstable
States in Atoms and Molecules . . . . . 163--267
Arseni Goussev and
Roman Schubert and
Holger Waalkens and
Stephen Wiggins Quantum Theory of Reactive Scattering in
Phase Space . . . . . . . . . . . . . . 269--332
Theodoros Mercouris and
Yannis Komninos and
Cleanthes A. Nicolaides The State-Specific Expansion Approach to
the Solution of the Polyelectronic
Time-Dependent Schrödinger Equation for
Atoms and Molecules in Unstable States 333--405
Gastón García-Calderón Theory of Resonant States: An Exact
Analytical Approach for Open Quantum
Systems . . . . . . . . . . . . . . . . 407--455
M. Stobi\'nska and
G. Alber and
G. Leuchs Quantum Electrodynamics of One-Photon
Wave Packets . . . . . . . . . . . . . . 457--483
E. Torrontegui and
J. G. Muga and
J. Martorell and
D. W. L. Sprung Quantum Decay at Long Times . . . . . . 485--535
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Volume Editors . . . . . . . . . . . . . ??
Cleanthes A. Nicolaides and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . ix--x
Roman F. Nalewajski and
Dariusz Szczepanik and
Janusz Mrozek Bond Differentiation and Orbital
Decoupling in the Orbital-Communication
Theory of the Chemical Bond . . . . . . 1--48
O. Tapia Quantum States for Quantum Measurements 49--106
Jógvan Magnus Haugaard Olsen and
Jacob Kongsted Molecular Properties through Polarizable
Embedding . . . . . . . . . . . . . . . 107--143
D\vzevad Belki\'c Parametric Analysis of Time Signals and
Spectra from Perspectives of Quantum
Physics and Chemistry . . . . . . . . . 145--260
Grigory Kolesov and
Yuri Dahnovsky Quantum Correlation Effects in Electron
Dynamics in Molecular Wires and Solar
Cells: The Nonequilibrium Green's
Function Approach . . . . . . . . . . . 261--315
A. K. Fazlul Haque and
M. Alfaz Uddin and
M. Shahjahan and
M. Rashid Talukder and
Arun K. Basak and
Bidhan C. Saha Electron Impact Inner-Shell Ionization
of Atoms . . . . . . . . . . . . . . . . 317--380
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xiii--xiv
Anonymous Editors . . . . . . . . . . . . . . . . ??
Anonymous Preface . . . . . . . . . . . . . . . . ix--xi
A. Salam Molecular Quantum Electrodynamics of
Radiation-Induced Intermolecular Forces 1--34
Cleanthes A. Nicolaides State- and Property-Specific Quantum
Chemistry . . . . . . . . . . . . . . . 35--103
Viatcheslav G. Zakrzewski and
Olga Dolgounitcheva and
Alexander V. Zakjevskii and
J. V. Ortiz Ab initio Electron Propagator
Calculations on Electron Detachment
Energies of Fullerenes, Macrocyclic
Molecules, and Nucleotide Fragments . . 105--136
Ricardo Méndez-Fragoso and
Eugenio Ley-Koo Rotations of Asymmetric Molecules and
the Hydrogen Atom in Free and Confined
Configurations . . . . . . . . . . . . . 137--213
Stephan P. A. Sauer and
Jens Oddershede and
John R. Sabin Mean Excitation Energies for
Biomolecules: Glycine to DNA . . . . . . 215--242
D\vzevad Belki\'c and
Karen Belki\'c High-Resolution Signal Processing in
Magnetic Resonance Spectroscopy for
Early Cancer Diagnostics . . . . . . . . 243--347
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xiii--xiv
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Editors . . . . . . . . . . . . . . . . ??
Anonymous Preface . . . . . . . . . . . . . . . . ix--xi
Shachar Klaiman and
Ido Gilary On Resonance: a First Glance into the
Behavior of Unstable States . . . . . . 1--31
Erkki J. Brändas Examining the Limits of Physical Theory:
Analytical Principles and Logical
Implications . . . . . . . . . . . . . . 33--117
Rex T. Skodje Resonances in Bimolecular Chemical
Reactions . . . . . . . . . . . . . . . 119--163
Isao Shimamura Quasi-Bound States of Electronic and
Positronic Few-Body Systems: Analysis of
Multichannel Scattering Information . . 165--245
Eva Lindroth and
Luca Argenti Atomic Resonance States and Their Role
in Charge-Changing Processes . . . . . . 247--308
Vitali Averbukh and
Premysl Kolorenc Electronic Decay in Multiply Charged
Polyatomic Systems . . . . . . . . . . . 309--342
Anonymous Index . . . . . . . . . . . . . . . . . 343--348
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Anonymous Copyright page . . . . . . . . . . . . . iv--iv
Anonymous Editorial Board . . . . . . . . . . . . ??
Anonymous Preface . . . . . . . . . . . . . . . . vii--viii
Anonymous Special Editors . . . . . . . . . . . . ??
Roberto Cammi Recent Advances in the Coupled-Cluster
Analytical Derivatives Theory for
Molecules in Solution Described With the
Polarizable Continuum Model (PCM) . . . 1--29
Taku Onishi Quantum Chemistry in Functional
Inorganic Materials . . . . . . . . . . 31--81
Paul G. Seybold Quantum Chemical-QSPR Estimation of the
Acidities and Basicities of Organic
Compounds . . . . . . . . . . . . . . . 83--104
Josep M. Oliva Energy Landscapes in Boron Chemistry:
Bottom-Top Approach Toward Design of
Novel Molecular Architectures . . . . . 105--119
S. Yamanaka and
K. Kanda and
T. Saito and
Y. Umena and
K. Kawakami and
J.-R. Shen and
N. Kamiya and
M. Okumura and
H. Nakamura and
K. Yamaguchi Electronic and Spin Structures of the
CaMn$_4$O$_5$ (H$_2$O)$_4$ Cluster in
OEC of PSII Refined to $ 1.9{\AA}$ X-ray
Resolution . . . . . . . . . . . . . . . 121--187
Peter Politzer and
Alejandro Toro-Labbé and
Soledad Gutiérrez-Oliva and
Jane S. Murray Perspectives on the Reaction Force . . . 189--209
Svetlana A. Malinovskaya and
Tom Collins and
Vishesha Patel Ultrafast Manipulation of Raman
Transitions and Prevention of
Decoherence Using Chirped Pulses and
Optical Frequency Combs . . . . . . . . 211--258
Anonymous Subject Index . . . . . . . . . . . . . 259--266
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Anonymous Series Page . . . . . . . . . . . . . . ??
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . ix--ix
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Preface . . . . . . . . . . . . . . . . xiii--xv
Anonymous Contributors . . . . . . . . . . . . . . xvii--xix
Hans Bichsel Stochastics of Energy Loss and
Biological Effects of Heavy Ions in
Radiation Therapy . . . . . . . . . . . 1--38
Helmut Paul On the Accuracy of Stopping Power Codes
and Ion Ranges Used for Hadron Therapy 39--61
John R. Sabin and
Jens Oddershede and
Stephan P. A. Sauer On the Determination of the Mean
Excitation Energy of Water . . . . . . . 63--77
Ziad Francis Molecular Scale Simulation of Ionizing
Particles Tracks for Radiobiology and
Hadrontherapy Studies . . . . . . . . . 79--110
Joanne Beebe-Wang and
Paul Vaska and
F. Avraham Dilmanian and
Stephen G. Peggs and
David J. Schlyer Verifying Radiation Treatment in Proton
Therapy via PET Imaging of the Induced
Positron-Emitters . . . . . . . . . . . 111--127
Isabel Abril and
Rafael Garcia-Molina and
Pablo de Vera and
Ioanna Kyriakou and
Dimitris Emfietzoglou Inelastic Collisions of Energetic
Protons in Biological Media . . . . . . 129--164
Claudia C. Montanari and
Jorge E. Miraglia The Dielectric Formalism for Inelastic
Processes in High-Energy Ion-Matter
Collisions . . . . . . . . . . . . . . . 165--201
Mario A. Bernal-Rodríguez and
Jacinto A. Liendo Single Ionization of Liquid Water by
Protons, Alpha Particles, and Carbon
Nuclei: Comparative Analysis of the
Continuum Distorted Wave Methodologies
and Empirical Models . . . . . . . . . . 203--229
Roberto D. Rivarola and
Mariel E. Galassi and
Pablo D. Fainstein and
Christophe Champion Computation of Distorted Wave Cross
Sections for High-Energy Inelastic
Collisions of Heavy Ions with Water
Molecules . . . . . . . . . . . . . . . 231--267
Christophe Champion and
Jocelyn Hanssen and
Roberto D. Rivarola The First Born Approximation for
Ionization and Charge Transfer in
Energetic Collisions of Multiply Charged
Ions with Water . . . . . . . . . . . . 269--313
Tom Kirchner and
Mitsuko Murakami and
Marko Horbatsch and
Hans Jürgen Lüdde Ion Collisions with Water Molecules: a
Time-Dependent Density Functional Theory
Approach . . . . . . . . . . . . . . . . 315--337
Dzevad Belki\'c and
Ivan Mancev and
Nenad Milojevi\'c Four-Body Theories for Transfer
Ionization in Fast Ion-Atom Collisions 339--362
Volodymyr Yu. Lazur and
Mykhaylo V. Khoma Distorted Wave Theories for One- and
Two-Electron Capture in Fast Atomic
Collisions . . . . . . . . . . . . . . . 363--405
Dzevad Belki\'c and
Karen Belki\'c Mechanistic Repair-Based Padé
Linear--Quadratic Model for Cell
Response to Radiation Damage . . . . . . 407--449
Anonymous Index . . . . . . . . . . . . . . . . . 451--461
Anonymous Advances in Quantum Chemistry . . . . . ??
Anonymous Advances in Quantum Chemistry . . . . . ??
Anonymous Editorial Board . . . . . . . . . . . . ??
John R. Sabin and
Erkki J. Brändas Series Page . . . . . . . . . . . . . . ii--ii
John R. Sabin and
Erkki J. Brändas Copyright . . . . . . . . . . . . . . . iv--iv
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . vii--viii
John R. Sabin and
Erkki J. Brändas Contributors . . . . . . . . . . . . . . ix--ix
Lawrence J. Dunne and
Erkki J. Brändas Review of Off-Diagonal Long-Range Order
and High-Temperature Superconductivity
from Repulsive Electronic Correlations 1--30
Dennis Caldwell Conundrums in Chemical Physics . . . . . 31--111
Christopher Stopera and
Thomas V. Grimes and
Patrick M. McLaurin and
Austin Privett and
Jorge A. Morales Some Recent Developments in the
Simplest-Level Electron Nuclear Dynamics
Method: Theory, Code Implementation, and
Applications to Chemical Dynamics . . . 113--194
Nanna H. List and
Hans Jòrgen Aa. Jensen and
Jacob Kongsted and
Erik D. Hedegård A Unified Framework for the Polarizable
Embedding and Continuum Methods Within
Multiconfigurational Self-consistent
Field Theory . . . . . . . . . . . . . . 195--238
Anonymous Index . . . . . . . . . . . . . . . . . 239--248
Philip E. Hoggan Advances in Quantum Chemistry . . . . . i--i
Philip E. Hoggan Editorial Board . . . . . . . . . . . . ii--ii
Philip E. Hoggan Advances in Quantum Chemistry . . . . . iii--iii
Philip E. Hoggan Copyright . . . . . . . . . . . . . . . iv--iv
Philip E. Hoggan Preface . . . . . . . . . . . . . . . . ix--x
Philip E. Hoggan Contributors . . . . . . . . . . . . . . xi--xiii
F. E. Harris and
V. V. Albert Fully Correlated Wavefunctions for
Three- and Four-Body Systems . . . . . . 3--18
A. J. Thakkar and
S. P. McCarthy Electron and Electron-Pair Number and
Momentum Densities for Low-Lying States
of He, H$^-$, and Li$^+$ . . . . . . . . 19--54
J. E. Pérez and
O. E. Taurian and
J. C. Cesco and
A. E. Rosso and
C. C. Denner and
C. J. Alturria Lanzardo and
F. S. Ortiz and
A. Bouferguene A Basis Sets Composed of Only $ 1 s $
Slater Orbitals and $ 1 s $ Gaussian
Orbitals to Perform Molecular
Calculations, SCF-LCAO Approach . . . . 55--64
J. E. Pérez and
O. E. Taurian and
A. Bouferguene and
P. E. Hoggan On a Transformation for the
Electrostatic Potential, Generated by
the Product of Two $ 1 s $ Slater Type
Orbitals, Giving an Efficient Expression 65--71
C. Coletti and
D. Calderini and
V. Aquilanti $d$-Dimensional Kepler--Coulomb
Sturmians and Hyperspherical Harmonics
as Complete Orthonormal Atomic and
Molecular Orbitals . . . . . . . . . . . 73--127
J. E. Avery Fast Electron Repulsion Integrals for
Molecular Coulomb Sturmians . . . . . . 129--151
G. Gasaneo and
L. U. Ancarani and
D. M. Mitnik and
J. M. Randazzo and
A. L. Frapiccini and
F. D. Colavecchia Three-Body Coulomb Problems with
Generalized Sturmian Functions . . . . . 153--216
S. Aksoy and
S. Firat and
M. Ertürk Further Improvements on $ \psi^{(\alpha
*)}$-ETOs with Hyperbolic Cosine
Functions and Their Effectiveness in
Atomic Calculations . . . . . . . . . . 217--230
N. Yükçü and
E. Öztekin Reducing and Solving Electric Multipole
Moment Integrals . . . . . . . . . . . . 231--243
S. Özay and
E. Öztekin Recurrence Relations for Radial Parts of
STOs and Evaluation of Overlap Integrals
via the Fourier Transform Methods . . . 245--265
M. B. Ruiz and
A. M. Frolov On the $ \beta^-$-Decay in the $^8$Li
and $^9$Li Atoms . . . . . . . . . . . . 267--289
Anonymous Index . . . . . . . . . . . . . . . . . 291--296
H. J. Silverstone On the Convergence of the
Interpenetrating Bipolar Expansion for
the Coulomb Potential . . . . . . . . . 3--18
D. Levin Behavior Preserving Extension of
Univariate and Bivariate Functions . . . 19--42
A. Sidi and
D. Pinchon and
P. E. Hoggan Asymptotic Expansions of
Barnett--Coulson--Löwdin Functions of
High Order . . . . . . . . . . . . . . . 43--76
J. J. Goings and
F. Ding and
X. Li Self-Consistent Field using Direct
Inversion in Iterative Subspace Method
and Quasi-Newton Vectors . . . . . . . . 77--86
P. E. Hoggan and
A. Bouferguene Relative Advantages of Quantum Monte
Carlo Simulation for Changing Electron
Correlation: CO Reactions on Copper and
Platinum Catalysts . . . . . . . . . . . 89--103
A. Buksztel and
S. \'Smiga and
I. Grabowski OEP Orbitals as a Reference for Ab
Initio Many-Body Calculations . . . . . 105--123
S. \'Smiga and
A. Buksztel and
I. Grabowski Density-Dependent Exchange-Correlation
Potentials Derived From highly Accurate
Ab initio Calculations . . . . . . . . . 125--151
M. Musia\l and
J. Cembrzy\'nska and
L. Meissner Potential Energy Curves via Double
Ionization Potential Calculations:
Example of HF Molecule . . . . . . . . . 153--172
R. Ghomari and
A. Bouferguene and
P. E. Hoggan and
S. M. Mekelleche A Density Functional Theory Study of the
Adsorption of 2-Cyclohexenone on Rh(111) 175--190
D. C. Joseph and
B. C. Saha and
J-P. Gu and
H. P. Liebermann and
P. Funke and
R. J. Buenker The (SiH)$^{3+}$ Quasi-Molecule in the
Adiabatic Representation . . . . . . . . 191--202
S. Bellayouni and
I. Jendoubi and
N. Mabrouk and
H. Berriche Systematic Study of the Electronic
Properties and Trends in the LiX (X =
Na, K, Rb, Cs and Fr) Molecules . . . . 203--238
F. Bouchelaghem and
M. Bouledroua Isotopic Effects in the Li$^+$--Li
Collisions at Lower and Higher
Temperatures . . . . . . . . . . . . . . 239--255
I. Lafifi and
D. Khatmi Theoretical Investigation of the
Intramolecular H-Bonding on Tautomerism 257--268
M. Rahim and
F. Madi and
L. Nouar and
S. Haiahem and
D. Fateh and
D. Khatmi $ \beta $-Cyclodextrin Interaction with
Edaravone: Molecular Modeling Study . . 269--278
I. Djilani and
L. Nouar and
F. Madi and
S. Haiahem and
A. Bouhadiba and
D. Khatmi Molecular Modeling Study of Neutral and
Cationic Species of Ortho-Anisidine by $
\beta $-Cyclodextrin . . . . . . . . . . 279--291
S. Djeroud and
F. Adjailia First-Principles Calculations of
Electronic and Optical Properties of
LiAlH$_4$ in its Monoclinic and
Tetragonal Phases . . . . . . . . . . . 293--313
Anonymous Index . . . . . . . . . . . . . . . . . 315--320
Anonymous Series Page . . . . . . . . . . . . . . ii
Anonymous Copyright . . . . . . . . . . . . . . . iv
John R. Sabin Preface . . . . . . . . . . . . . . . . ix
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Peter Politzer and
Jane S. Murray Detonation Performance and Sensitivity:
a Quest for Balance . . . . . . . . . . 1--30
Elliot R. Bernstein On the Release of Stored Energy from
Energetic Materials . . . . . . . . . . 31--69
Maija M. Kuklja Quantum-Chemical Modeling of Energetic
Materials: Chemical Reactions Triggered
by Defects, Deformations, and Electronic
Excitations . . . . . . . . . . . . . . 71--145
Ajith Perera and
Rodney J. Bartlett Geometric Metastability in Molecules as
a Way to Enhance Energy Storage . . . . 147--170
DeCarlos E. Taylor and
Betsy M. Rice Quantum-Informed Multiscale M&S for
Energetic Materials . . . . . . . . . . 171--219
M. Riad Manaa and
Laurence E. Fried The Reactivity of Energetic Materials
Under High Pressure and Temperature . . 221--252
Putikam Raghunath and
N. T. Nghia and
Ming-Chang Lin Ab Initio Chemical Kinetics of Key
Processes in the Hypergolic Ignition of
Hydrazine and Nitrogen Tetroxide . . . . 253--301
Marta Galy\'nska and
Petter Persson Material Dependence of Water
Interactions with Metal Oxide
Nanoparticles: TiO$_2$, SiO$_2$,
GeO$_2$, and SnO$_2$ . . . . . . . . . . 303--332
Anonymous Index . . . . . . . . . . . . . . . . . 333--344
Anonymous Series Page . . . . . . . . . . . . . . ii
Anonymous Copyright . . . . . . . . . . . . . . . iv
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . ix--xi
Anonymous Contributors . . . . . . . . . . . . . . xiii--xiv
Kimichika Fukushima Electronic Structure Calculations for
Antiferromagnetism of Cuprates Using
SIWB Method for Anions in DV and a
Density Functional Theory Confirming
from Finite Element Method . . . . . . . 1--29
Taku Onishi Quantum Chemistry in Proton-Conductors:
Mechanism Elucidation and Materials
Design . . . . . . . . . . . . . . . . . 31--67
Yngve Öhrn Time-Dependent Treatment of Molecular
Processes . . . . . . . . . . . . . . . 69--109
Elena Sheka Stretching and Breaking of Chemical
Bonds, Correlation of Electrons, and
Radical Properties of Covalent Species 111--161
Dzevad Belki\'c and
Karen Belki\'c Mechanistic Radiobiological Models for
Repair of Cellular Radiation Damage . . 163--263
James Emil Avery and
John Scales Avery Molecular Integrals for Exponential-Type
Orbitals Using Hyperspherical Harmonics 265--324
M. Shoji and
H. Isobe and
S. Yamanaka and
Y. Umena and
K. Kawakami and
N. Kamiya and
J.-R. Shen and
T. Nakajima and
K. Yamaguchi Large-Scale QM/MM Calculations of
Hydrogen Bonding Networks for Proton
Transfer and Water Inlet Channels for
Water Oxidation-Theoretical System
Models of the Oxygen-Evolving Complex of
Photosystem II . . . . . . . . . . . . . 325--413
Anonymous Index . . . . . . . . . . . . . . . . . 415--425
Anonymous Series Page . . . . . . . . . . . . . . ii
Anonymous Copyright . . . . . . . . . . . . . . . iv
Remigio Cabrera-Trujillo and
John R. Sabin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Contributors . . . . . . . . . . . . . . xiii--xv
Per Kaijser Frank Harris, a Master of Mountains . . 1--9
Debajit Chakraborty and
James Dufty and
Valentin V. Karasiev System-Size Dependence in Grand
Canonical and Canonical Ensembles . . . 11--27
Stephan P. A. Sauer and
Jens Oddershede and
John R. Sabin The Mean Excitation Energy of Atomic
Ions . . . . . . . . . . . . . . . . . . 29--40
Daniel Mejía-Rodríguez and
Xiaomin Huang and
Jorge M. del Campo and
Andreas M. Köster Hybrid Functionals with Variationally
Fitted Exact Exchange . . . . . . . . . 41--67
Salvador A. Cruz and
Eugenio Ley-Koo The Hydrogen H$_2^+$ and HeH$^{2+}$
Molecular Ions Confined in Dihedral
Angles . . . . . . . . . . . . . . . . . 69--113
Ricardo Méndez-Fragoso and
Eugenio Ley-Koo Angular Momentum Theory in Bases of Lamé
Spheroconal Harmonics . . . . . . . . . 115--152
Joseph G. Fripiat and
Beno\^\it Champagne and
Frank E. Harris The Fourier Space Restricted
Hartree--Fock Method for the Electronic
Structure Calculation of
One-Dimensionally Periodic Systems . . . 153--194
David A. Micha Generalized Response Theory for a
Photoexcited Many-Atom System . . . . . 195--220
Valentin V. Karasiev and
Samuel B. Trickey Frank Discussion of the Status of
Ground-State Orbital-Free DFT . . . . . 221--245
Vasilios G. Koures Statistical Inference with Minimum
Relative Entropy: a Robust Numerical
Algorithm Employing Sinc Quadrature . . 247--263
Frank Stenger and
Gerd Baumann and
Vasilios G. Koures Computational Methods for Chemistry and
Physics, and Schrödinger in $ 3 + 1^1 $ 265--298
Ricardo Román-Ancheyta and
José Récamier Approximate Coherent States for
Nonlinear Systems . . . . . . . . . . . 299--322
Marcelo Hidalgo Cardenuto and
Kaline Coutinho and
Benedito J. C. Cabral and
Sylvio Canuto Electronic Properties in Supercritical
Fluids: the Absorption Spectrum of
$p$-Nitroaniline in Supercritical Water 323--339
Ricardo Méndez-Fragoso and
Remigio Cabrera-Trujillo On a Hyperbolic Solution to the
Nonlinear Schrödinger Equation for a
Square Well Potential Coupled to a
Contact Impurity at the Delocalization
Threshold . . . . . . . . . . . . . . . 341--352
Fco. Javier Domínguez-Gutiérrez and
Predrag S. Krsti\'c and
Remigio Cabrera-Trujillo Multiresolution Approach for
Laser-Modified Collisions of Atoms and
Ions . . . . . . . . . . . . . . . . . . 353--371
Anonymous Index . . . . . . . . . . . . . . . . . 373--382
Anonymous Series Page . . . . . . . . . . . . . . ii
Anonymous Copyright . . . . . . . . . . . . . . . iv
Remigio Cabrera-Trujillo and
John R. Sabin Preface . . . . . . . . . . . . . . . . ix
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Jeffrey Wrighton and
James Dufty and
Sandipan Dutta Finite Temperature Quantum Effects in
Many-Body Systems by Classical Methods 1--11
Predrag Krstic Response of a DNA Hydrogen Bond to a
Force in Liquid . . . . . . . . . . . . 13--28
Ajith Perera and
Jorge A. Morales Implementation of a Parallel
Linear-Response Coupled-Cluster-Theory
Module in ACES III: First Application to
the Static Polarizabilities of the
C$_{20}$ Isomers and of the
Biphospholylidene Dioxide and Disulfide
Oligomers . . . . . . . . . . . . . . . 29--60
Caterine Jaramillo-González and
Rodrigo Morales Cueto and
William Rodríguez-Córdoba Absorption and Emission Spectra of
Anthracene-$9$-Carboxylic Acid in
Solution Within the Polarizable
Continuum Model: a Long-Range Corrected
Time Dependent Density Functional Study 61--94
Barry I. Schneider and
Xiaoxu Guan and
Klaus Bartschat Time Propagation of Partial Differential
Equations Using the Short Iterative
Lanczos Method and Finite-Element
Discrete Variable Representation . . . . 95--127
César X. Almora-Díaz and
Herzain I. Rivera-Arrieta and
Carlos F. Bunge Recent Progress in the Variational
Orbital Approach to Atomic and Molecular
Electronic Structure . . . . . . . . . . 129--176
Heriberto Cruz-Martínez and
José Manuel Vásquez-Pérez and
Omar Solorza Feria and
Patrizia Calaminici On the Ground State Structures and
Energy Properties of Co$_n$ Pd$_n$ ($n$
= 1--10) Clusters . . . . . . . . . . . 177--199
Monika Musia\l and
Anna Motyl and
Patrycja Skupin and
Stanis\law A. Kucharski Potential Energy Curves for the
Low-Lying Electronic States of KLi with
Fock Space Coupled Cluster Method . . . 201--216
Yngve Öhrn The Dirac Equation as Guide to
Nonrelativistic Hamiltonian Terms . . . 217--227
Anonymous Index . . . . . . . . . . . . . . . . . 229--235
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Philip E. Hoggan and
Telhat Ozdogan Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Contributors . . . . . . . . . . . . . . xiii--xvi
Carlos Mario Granados-Castro and
Lorenzo Ugo Ancarani and
Gustavo Gasaneo and
Dario M. Mitnik A Sturmian Approach to Photoionization
of Molecules . . . . . . . . . . . . . . 3--57
Yusaku I. Kurokawa and
Hiroyuki Nakashima and
Hiroshi Nakatsuji General Coalescence Conditions for the
Exact Wave Functions: Higher-Order
Relations for Coulombic and
Non-Coulombic Systems . . . . . . . . . 59--79
Frank E. Harris Exponentially Correlated Wave Functions
for Four-Body Systems . . . . . . . . . 81--102
Magdalena Zientkiewicz and
Krzysztof Pachucki Analytic Formulas for Two-Center
Two-Electron Integrals with Exponential
Functions . . . . . . . . . . . . . . . 103--118
María Belén Ruiz and
Federico Latorre and
Alexei M. Frolov Singlet and Triplet Bound State Spectra
in the Four-Electron Be-Like Atomic
Systems . . . . . . . . . . . . . . . . 119--138
Philip E. Hoggan and
Jorge E. Pérez and
Ahmed Bouferguene An Application of the Gaussian Transform
for Approximating Some Bessel Functions
and Multicenter Integrals Involving 1s
Slater-Type Orbitals . . . . . . . . . . 139--144
Murat Erturk and
Leszek Meissner Size-Extensivity Corrections in Single-
and Multireference Configuration
Interaction Calculations . . . . . . . . 145--160
Jun Yasui Introducing a Polynomial Expression of
Molecular Integrals for the Algebraic
Molecular Orbital (MO) Equation . . . . 161--172
Telhat Ozdogan and
Melek Eraslan Analytic Calculation of Momentum
Distribution and Compton Profiles of
Atoms Using Hartree--Fock--Roothaan
Method: Applications to Atoms $ 2 \leq Z
\leq 10 $ . . . . . . . . . . . . . . . 173--182
Selda Akdemir and
Niyazi Yükçü and
Emin Öztekin Evaluation of One-Electron Basic
Integrals of Irregular Solid Harmonics
and Slater-Type Orbitals Using Fourier
Transforms . . . . . . . . . . . . . . . 183--195
Katarzyna Pernal and
Nikitas I. Gidopoulos and
Ewa Pastorczak Excitation Energies of Molecules from
Ensemble Density Functional Theory:
Multiconfiguration Approaches . . . . . 199--229
Daniel H. Gebremedhin and
Charles A. Weatherford Application of the Space-Pseudo-Time
Method to Density Functional Theory . . 231--247
Monika Musia\l and
Patrycja Skupin and
Anna Motyl Potential Energy Curves of NaK Molecule
from All-Electron Multireference-Coupled
Cluster Calculations . . . . . . . . . . 249--262
Adam Buksztel and
Szymon \'Smiga and
Ireneusz Grabowski The Correlation Effects in Density
Functional Theory Along the Dissociation
Path . . . . . . . . . . . . . . . . . . 263--283
Julien Toulouse and
Roland Assaraf and
Cyrus J. Umrigar Introduction to the Variational and
Diffusion Monte Carlo Methods . . . . . 285--314
Alessandro Roggero and
Paolo Mori and
Abhishek Mukherjee and
Francesco Pederiva Configuration Interaction Monte Carlo
with Coupled Clusters Wave Functions . . 315--332
Alessandro Genoni and
Benjamin Meyer X-Ray Constrained Wave Functions:
Fundamentals and Effects of the
Molecular Orbitals Localization . . . . 333--362
A. K. Fazlul Haque and
M. Atiqur R. Patoary and
M. Alfaz Uddin and
Arun K. Basak and
Bidhan C. Saha Electron Impact Atomic and Ionic
Ionization: Analytical, Semiempirical,
and Semiclassical Methods . . . . . . . 363--414
Anonymous Index . . . . . . . . . . . . . . . . . 415--423
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xiii--xiv
Jan Linderberg and
Yngve Öhrn and
Erkki J. Brändas and
John R. Sabin Per-Olov Löwdin . . . . . . . . . . . . . 1--7
Jan Linderberg From Numerical Orbitals to Analytical
Ones and Back . . . . . . . . . . . . . 9--32
Yngve Öhrn The Time-Dependent Variational Principal
in Quantum Mechanics and Its Application 33--51
Carlos F. Bunge Specifics on the Scientific Legacy of
Per-Olov Löwdin . . . . . . . . . . . . . 53--82
Ingvar Lindgren Time-Dependent Perturbation Theory with
Application to Atomic Systems . . . . . 83--105
David A. Micha Quantum Partitioning Methods for
Few-Atom and Many-Atom Dynamics . . . . 107--128
Manuel Berrondo and
Jose Récamier Vibrational Quantum Squeezing Induced by
Inelastic Collisions . . . . . . . . . . 129--147
Cleanthes A. Nicolaides Resonances in the Continuum,
Field-Induced Nonstationary States, and
the State- and Property-Specific
Treatment of the Many-Electron Problem 149--181
Lawrence J. Dunne and
Erkki J. Brändas and
Hazel Cox High-Temperature Superconductivity in
Strongly Correlated Electronic Systems 183--208
Sven Larsson Quantum Chemistry and Superconductors 209--226
Orlando Tapia State-Quantum-Chemistry Set in a
Photonic Framework . . . . . . . . . . . 227--251
Marcelo Hidalgo Cardenuto and
Kaline Coutinho and
Sylvio Canuto Quantum Chemistry with Thermodynamic
Condition. A Journey into the
Supercritical Region and Approaching the
Critical Point . . . . . . . . . . . . . 253--265
Héctor H. Corzo and
J. Vince Ortiz Electron Propagator Theory: Foundations
and Predictions . . . . . . . . . . . . 267--298
Vipin Srivastava and
Suchitra Sampath Cognition of Learning and Memory: What
Have Löwdin's Orthogonalizations Got to
Do With That? . . . . . . . . . . . . . 299--319
Arie Landau and
Debarati Bhattacharya and
Idan Haritan and
Anael Ben-Asher and
Nimrod Moiseyev Ab Initio Complex Potential Energy
Surfaces From Standard Quantum Chemistry
Packages . . . . . . . . . . . . . . . . 321--346
Dzevad Belki\'c and
Karen Belki\'c High-Resolution Quantum-Mechanical
Signal Processing for in vivo NMR
Spectroscopy . . . . . . . . . . . . . . 347--379
Anonymous Index . . . . . . . . . . . . . . . . . 381--392
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--x
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xi--xii
Barak Hirshberg and
R. Benny Gerber Mean-Field Methods for Time-Dependent
Quantum Dynamics of Many-Atom Systems 1--26
Isidore Last and
Joshua Jortner Electron-Ion Impact Energy Transfer in
Nanoplasmas of Coulomb Exploding
Clusters . . . . . . . . . . . . . . . . 27--52
Stine T. Olsen and
Asbjòrn Bols and
Thorsten Hansen and
Kurt V. Mikkelsen Molecular Properties of Sandwiched
Molecules Between Electrodes and
Nanoparticles . . . . . . . . . . . . . 53--102
John W. Perram Criterion for the Validity of
D'Alembert's Equations of Motion . . . . 103--116
Adam P. Ashwell and
Mark A. Ratner and
George C. Schatz A Time-Dependent Density Functional
Theory Study of the Impact of Ligand
Passivation on the Plasmonic Behavior of
Ag Nanoclusters . . . . . . . . . . . . 117--145
Michael Sabio and
Sid Topiol Switching Activity of Allosteric
Modulators Controlled by a Cluster of
Residues Forming a Pressure Point in the
mGluR5 GPCR: a Computational
Investigation . . . . . . . . . . . . . 147--174
Eric A. Buchanan and
Zdenek Havlas and
Josef Michl Singlet Fission: Optimization of
Chromophore Dimer Geometry . . . . . . . 175--227
Jens Oddershede and
John F. Ogilvie and
Stephan P. A. Sauer and
John R. Sabin Continuum Contributions to Dipole
Oscillator-Strength Sum Rules for
Hydrogen in Finite Basis Sets . . . . . 229--241
Jan Linderberg Features of Nearly Spherical Electronic
Systems . . . . . . . . . . . . . . . . 243--266
Anonymous Index . . . . . . . . . . . . . . . . . 267--272
Philip E. Hoggan Series Page . . . . . . . . . . . . . . ii
Philip E. Hoggan Copyright . . . . . . . . . . . . . . . iv--iv
Philip E. Hoggan Contributors . . . . . . . . . . . . . . xi--xiv
Philip Hoggan Preface . . . . . . . . . . . . . . . . xv--xvi
Carlos F. Bunge Present Status of Selected Configuration
Interaction With Truncation Energy Error 3--34
Avram Sidi Recent Developments in Asymptotic
Expansions From Numerical Analysis and
Approximation Theory . . . . . . . . . . 35--57
Eduardo V. Ludeña and
Darío Arroyo and
Edison X. Salazar and
Jorge Vallejo The Kinetic Energy Pauli Enhancement
Factor and Its Role in Determining the
Shell Structure of Atoms and Molecules 59--78
Jessica A. Del Punta and
Gustavo Gasaneo and
Lorenzo U. Ancarani On the Laguerre Representation of
Coulomb Functions and the Relation to
Orthogonal Polynomials . . . . . . . . . 79--101
John C. Morrison and
Jacek Kobus Numerical Hartree Fock and Many-Body
Calculations for Diatomic Molecules . . 103--116
Alejandra M. P. Mendez and
Dario M. Mitnik and
Jorge E. Miraglia Local Effective Hartree Fock Potentials
Obtained by the Depurated Inversion
Method . . . . . . . . . . . . . . . . . 117--132
James E. Avery and
John S. Avery 4-Center STO Interelectron Repulsion
Integrals With Coulomb Sturmians . . . . 133--146
Giuseppe M. J. Barca and
Pierre-François Loos Recurrence Relations for Four-Electron
Integrals Over Gaussian Basis Functions 147--165
Nabil Joudieh and
Ali Ba c and
Philip E. Hoggan Ab Initio Molecular Local Nuclear
Magnetic Shielding Tensors . . . . . . . 167--183
Frank E. Harris Atomic Electronic Structure Computations
With Hylleraas-CI Wave Functions . . . . 187--210
Daniel Gebremedhin and
Charles Weatherford One-Particle Effective Potential for
Helium Atom . . . . . . . . . . . . . . 211--222
María Belén Ruiz and
Robert Tröger Configuration Interaction Study of the
3P Ground State of the Carbon Atom . . . 223--238
Alessandro Roggero and
Francesco Pederiva Extension of the Configuration
Interaction Monte Carlo Method to Atoms
and Molecules . . . . . . . . . . . . . 241--253
Bastien Mussard and
Emanuele Coccia and
Roland Assaraf and
Matthew Otten and
Cyrus J. Umrigar and
Julien Toulouse Time-Dependent Linear-Response
Variational Monte Carlo . . . . . . . . 255--270
Philip E. Hoggan Quantum Monte Carlo Calculations for
Industrial Catalysts: Accurately
Evaluating the H$_2$ Dissociation
Reaction Barrier on Pt(111) . . . . . . 271--278
Mateusz Witkowski and
Szymon miga and
Ireneusz Grabowski Density-Based Analysis of Spin-Resolved
MP2 Method . . . . . . . . . . . . . . . 279--293
Patrick J. Lestrange and
Mark R. Hoffmann and
Xiaosong Li Time-Dependent Configuration Interaction
Using the Graphical Unitary Group
Approach: Nonlinear Electric Properties 295--313
Diego R. Alcoba and
Alicia Torre and
Luis Lain and
Ofelia B. Oña and
Gustavo E. Massaccesi and
Pablo Capuzzi Hybrid Treatments Based on Determinant
Seniority Numbers and Spatial Excitation
Levels in the Configuration Interaction
Framework . . . . . . . . . . . . . . . 315--332
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--x
John R. Sabin and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xi--xii
Michael Hehenberger Per-Olov Löwdin's Impact on a ``Lost
Son'' . . . . . . . . . . . . . . . . . 1--18
W. Grant Cooper Consequences of EPR--Proton Qubits
Populating DNA . . . . . . . . . . . . . 19--120
Abul K. F. Haque and
Malik Maaza and
Md. M. Haque and
Md. Atiqur R. Patoary and
Md. Alfaz Uddin and
Md. Ismail Hossain and
Md. Selim Mahbub and
Arun K. Basak and
Bidhan C. Saha Electron-Impact Ionization Cross
Sections for Inner $L$- and
$M$-Subshells of Atomic Targets at
Relativistic Energies . . . . . . . . . 121--165
Milan Randi\'c Aromaticity Revisited . . . . . . . . . 167--199
Hazel Cox and
Adam L. Baskerville The Series Solution Method in Quantum
Chemistry for Three-Particle Systems . . 201--240
Svetlana A. Malinovskaya and
Gengyuan Liu Adiabatic Passage Control Methods for
Ultracold Alkali Atoms and Molecules via
Chirped Laser Pulses and Optical
Frequency Combs . . . . . . . . . . . . 241--294
Remigio Cabrera-Trujillo and
Jens Oddershede Dipole Sum Rules of an Endohedral
Confined Hydrogen Atom: Effects of the
Cavity Discontinuity . . . . . . . . . . 295--315
Kousik Samanta and
Tsednee Tsogbayar and
Song Bin Zhang and
Danny L. Yeager Electron--Atom and Electron--Molecule
Resonances: Some Theoretical Approaches
Using Complex Scaled
Multiconfigurational Methods . . . . . . 317--390
Tamaz Kereselidze and
John F. Ogilvie The Hydrogen-Atom Problem and Coulomb
Sturmian Functions in Spheroidal
Coordinates . . . . . . . . . . . . . . 391--421
Anonymous Index . . . . . . . . . . . . . . . . . 423--432
Anonymous Advances in Quantum Chemistry . . . . . i--i
Anonymous Editorial Board . . . . . . . . . . . . ii--ii
Anonymous Front Matter . . . . . . . . . . . . . . iii--iii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Samantha Jenkins and
Steven R. Kirk and
Jean Maruani and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xiii--xv
Anonymous Anniversary Jean Maruani . . . . . . . . xvii--xix
Erkki J. Brändas Molecular Foundation of Evolution . . . 1--30
Arkadiusz Kuro\'s and
Anna Okopi\'nska Entanglement Properties of Bound and
Resonant Few-Body States . . . . . . . . 31--55
Kaito Takahashi How Does Vibrational Excitation Affect
the X-Ray Absorption Spectra of
Monohydrated Halide and Alkali Metal
Clusters? . . . . . . . . . . . . . . . 57--81
Liliana Mammino Complexes of Hyperguinones A and B with
a Cu$^{2+}$ Ion: A DFT Study . . . . . . 83--108
Leo F. Holroyd and
Michael Bühl and
Marie-Pierre Gaigeot and
Tanja van Mourik Thermodynamics of $5$-Bromouracil
Tautomerization From First-Principles
Molecular Dynamics Simulations . . . . . 109--128
Ryuhei Harada and
Yasuteru Shigeta Parallel Cascade Selection Molecular
Dynamics Simulations for Transition
Pathway Sampling of Biomolecules . . . . 129--147
Anna V. Ignatenko and
Anna A. Buyadzhi and
Vasily V. Buyadzhi and
Anna A. Kuznetsova and
Alexander A. Mashkantsev and
Eugeny V. Ternovsky Nonlinear Chaotic Dynamics of Quantum
Systems: Molecules in an Electromagnetic
Field . . . . . . . . . . . . . . . . . 149--170
Vasily V. Buyadzhi and
Anna A. Kuznetsova and
Anna A. Buyadzhi and
Eugeny V. Ternovsky and
Tatyana B. Tkach Advanced Quantum Approach in Radiative
and Collisional Spectroscopy of
Multicharged Ions in Plasmas . . . . . . 171--191
Yuliya V. Dubrovskaya and
Olga Yu Khetselius and
Larisa A. Vitavetskaya and
Valentin B. Ternovsky and
Inga N. Serga Quantum Chemistry and Spectroscopy of
Pionic Atomic Systems With Accounting
for Relativistic, Radiative, and Strong
Interaction Effects . . . . . . . . . . 193--222
Olga Yu Khetselius Optimized Relativistic Many-Body
Perturbation Theory Calculation of
Wavelengths and Oscillator Strengths for
Li-like Multicharged Ions . . . . . . . 223--251
Alexander V. Glushkov Multiphoton Spectroscopy of Atoms and
Nuclei in a Laser Field: Relativistic
Energy Approach and Radiation Atomic
Lines Moments Method . . . . . . . . . . 253--285
Anna A. Kuznetsova and
Alexander V. Glushkov and
Anna V. Ignatenko and
Andrey A. Svinarenko and
Valentin B. Ternovsky Spectroscopy of Multielectron Atomic
Systems in a DC Electric Field . . . . . 287--306
Mitsuo Shoji and
Hiroshi Isobe and
Shusuke Yamanaka and
Yasufumi Umena and
Keisuke Kawakami and
Nobuo Kamiya Kizashi Yamaguchi Theoretical Elucidation of Geometrical
Structures of the CaMn$_4$O$_5$ Cluster
in Oxygen Evolving Complex of
Photosystem II Scope and Applicability
of Estimation Formulae of Structural
Deformations via the Mixed-Valence and
Jahn--Teller Effects . . . . . . . . . . 307--451
Anonymous Index . . . . . . . . . . . . . . . . . 453--465
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Lorenzo Ugo Ancarani and
Philip E. Hoggan Preface . . . . . . . . . . . . . . . . xv--xvii
Florian A. Bischoff Computing accurate molecular properties
in real space using multiresolution
analysis . . . . . . . . . . . . . . . . 3--52
Anonymous Introduction . . . . . . . . . . . . . . 53--53
Cecilia Coletti and
Vincenzo Aquilanti and
Federico Palazzetti Hypergeometric orthogonal polynomials as
expansion basis sets for atomic and
molecular orbitals: the Jacobi ladder 55--77
Juan Martín Randazzo and
Lorenzo Ugo Ancarani Two-dimensional Sturmian basis set for
bound state calculations . . . . . . . . 79--95
Daniel Gebremedhin and
Charles Weatherford and
Brian Wilson Normalizing cluster wavefunctions in the
interstitial region within the
muffin-tin approximation . . . . . . . . 97--112
Pierre-François Loos and
Anthony Scemama and
Michel Caffarel Self-consistent electron-nucleus cusp
correction for molecular orbitals . . . 113--132
Anonymous Introduction . . . . . . . . . . . . . . 133--133
María Belén Ruiz Configuration interaction study of the
$^3$P ground and low-lying states of the
boron anion. The boron electron affinity 135--153
Ion Mitxelena and
Mario Piris and
Jesus M. Ugalde Advances in approximate natural orbital
functional theory . . . . . . . . . . . 155--177
Alejandra M. P. Mendez and
Darío M. Mitnik and
Jorge E. Miraglia Collision processes using effective
potentials . . . . . . . . . . . . . . . 179--200
Viktor N. Staroverov and
Egor Ospadov Unified construction of Fermi, Pauli and
exchange-correlation potentials . . . . 201--219
Artur Liso\'n and
Monika Musia\l and
Stanis\law A. Kucharski Potential energy curves of the NaH
molecule and its cation with the Fock
space coupled cluster method . . . . . . 221--237
Anonymous Introduction . . . . . . . . . . . . . . 239--239
Johanna P. Carbone and
Lan Cheng and
Rolf H. Myhre and
Devin Matthews and
Henrik Koch and
Sonia Coriani An analysis of the performance of
coupled cluster methods for K-edge core
excitations and ionizations using
standard basis sets . . . . . . . . . . 241--261
Luis Enrique Aguilar Suarez and
R. K. Kathir and
Enrico Siagri and
Remco W. A. Havenith and
Shirin Faraji Determination of electronic couplings in
the singlet fission process using a
nonorthogonal configuration interaction
approach . . . . . . . . . . . . . . . . 263--287
Gabriel Breuil and
Kaltrina Shehu and
Elise Lognon and
Sylvain Pitié and
Benjamin Lasorne and
Thibaud Etienne Diagnosis of two evaluation paths to
density-based descriptors of molecular
electronic transitions . . . . . . . . . 289--310
Rajesh O. Sharma and
Philip E. Hoggan Physisorption energy of H and H$_2$ on
clean Pt(111) as a useful surface energy
reference in Quantum Monte Carlo
calculation . . . . . . . . . . . . . . 311--322
Milagros F. Morcillo and
Enrique F. Borja and
José M. Alcaraz-Pelegrina and
Antonio Sarsa Stability after confinement of the H
atom . . . . . . . . . . . . . . . . . . 323--336
Anonymous Index . . . . . . . . . . . . . . . . . 337--341
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--xi
John R. Sabin and
Jens Oddershede Preface . . . . . . . . . . . . . . . . xiii--xiii
Fernando Flores and
Guillermo Chiappe and
Enrique V. Anda and
Edith C. Goldberg Inelastic electron excitation of
transition metal atoms and Kondo
resonances . . . . . . . . . . . . . . . 1--22
Istvan Nagy and
Inigo Aldazabal Correlated model atom in a
time-dependent external field: Sign
effect in the energy shift . . . . . . . 23--45
Stanka V. Jerosimi\'c and
Milan Z. Milovanovi\'c and
Roland Wester and
Franco A. Gianturco Dipole-bound states contribution to the
formation of anionic carbonitriles in
the ISM: Calculations using
multireference methods for C$_3$N$^-$ 47--86
Károly T\Hokési Energy loss of charged particles in
collision with atoms and surfaces . . . 87--125
Remigio Cabrera-Trujillo and
Stephan P. A. Sauer and
John R. Sabin and
Jens Oddershede Bound and continuum state contributions
to dipole oscillator strength sum rules:
Total and orbital mean excitation
energies for cations of C, F, Si, and Cl 127--146
Vyacheslav M. Silkin and
Evgenii V. Chulkov and
Pedro M. Echenique Collective electronic excitations on the
MgB$_2$ (0001) surfaces . . . . . . . . 147--174
Yury M. Koroteev and
Evgenii V. Chulkov Electronic and crystal structure of the
Pt(111)-($2 \times 2$)-K and Cu(111)-($2
\times 2$)-K systems . . . . . . . . . . 175--197
Irina Yu. Sklyadneva and
Rolf Heid and
Klaus-Peter Bohnen and
Evgenii V. Chulkov Electron-phonon interaction on the (110)
surface of Ag and Cu . . . . . . . . . . 199--223
Stephan P. A. Sauer and
John R. Sabin and
Jens Oddershede Calculation of mean excitation energies 225--245
Claudio D. Archubi and
Néstor R. Arista Studies of threshold effects in the
interaction of protons, electrons, and
positrons in matter using dielectric
models . . . . . . . . . . . . . . . . . 247--269
Néstor R. Arista and
Juana L. Gervasoni and
Silvina Segui and
Isidro Villó-Pérez and
Raúl O. Barrachina Plasmon excitation by charged particles
in solids, surfaces, and nanostructures:
Following the trail of R. H. Ritchie . . 271--317
Wayne W. Hayes and
Joseph R. Manson Classical theory of hyperthermal gas
scattering from surfaces . . . . . . . . 319--359
Anonymous Index . . . . . . . . . . . . . . . . . 361--366
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--xi
Kenneth Ruud and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xiii--xvii
Maximilian Seel and
János Ladik The tragicomedy of modern theoretical
biology . . . . . . . . . . . . . . . . 1--13
Peter Saalfrank and
Florian Bedurke and
Chiara Heide and
Tillmann Klamroth and
Stefan Klinkusch and
Pascal Krause and
Mathias Nest and
Jean Christophe Tremblay Molecular attochemistry: Correlated
electron dynamics driven by light . . . 15--50
Martin Quack and
Georg Seyfang and
Gunther Wichmann Fundamental and approximate symmetries,
parity violation and tunneling in chiral
and achiral molecules . . . . . . . . . 51--104
Run R. Li and
Mark R. Hoffmann On the development and implementation of
multi-CPU parallel versions of accurate,
general purpose, methods of
multireference perturbation theories . . 105--141
Saeed Nasiri and
Sergiy Bubin and
Ludwik Adamowicz Treating the motion of nuclei and
electrons in atomic and molecular
quantum mechanical calculations on an
equal footing: Non-Born--Oppenheimer
quantum chemistry . . . . . . . . . . . 143--166
Hazel Cox and
Adam L. Baskerville and
Ville J. J. Syrjanen and
Michael Melgaard The bound state stability of the hydride
ion in Hartree--Fock theory . . . . . . 167--189
Elena N. Bocharnikova and
Olga N. Tchaikovskaya and
Olga K. Bazyl and
Viktor Ya. Artyukhov and
George V. Mayer Theoretical study of bisphenol A
photolysis . . . . . . . . . . . . . . . 191--217
Yu-Jie Zhong and
Chang-Feng Lan and
Bo-Chao Lin and
Chong-Der Hu and
Yuan-Chung Cheng and
Chao-Ping Hsu The anisotropy and temperature
dependence in the mobility of rubrene 219--241
Bo Durbeej Competing excited-state deactivation
processes in bacteriophytochromes . . . 243--268
Alex-Adrian Farca\cs and
Attila Bende The influence of monovalent and divalent
metal cations on the stability of the
DNA--protein interaction in the
nucleosome core particle . . . . . . . . 269--290
Pavlo O. Dral Quantum chemistry assisted by machine
learning . . . . . . . . . . . . . . . . 291--324
Anonymous Index . . . . . . . . . . . . . . . . . 325--329
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Roman R. Pozna\'nski and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xi--xvii
Erkki J. Brändas and
Roman R. Pozna\'nski Is life quantum Darwinian? . . . . . . . 1--11
Gerard Marx and
Chaim Gilon Quantum considerations of neural memory 13--23
Christopher J. Rourk Functional neural electron transport . . 25--111
Witold A. Jacak and
Janusz E. Jacak Ion plasmon collective oscillations
underlying saltatory conduction in
myelinated axons and
topological-homotopy concept of memory 113--157
Akihiro Nishiyama and
Shigenori Tanaka and
Jack A. Tuszynski Nonequilibrium quantum brain dynamics 159--180
Liaofu Luo and
Jun Lv Quantum protein folding . . . . . . . . 181--211
Alfredo Pereira Classical-quantum interfaces in living
neural tissue supporting conscious
functions . . . . . . . . . . . . . . . 213--252
Danko D. Georgiev and
James F. Glazebrook Quantum transport and utilization of
free energy in protein $ \alpha
$-helices . . . . . . . . . . . . . . . 253--300
Roman R. Pozna\'nski and
Erkki J. Brändas Panexperiential materialism: a physical
exploration of qualitativeness in the
brain . . . . . . . . . . . . . . . . . 301--367
Anonymous Index . . . . . . . . . . . . . . . . . 369--378
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--vi
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Monika Musia\l and
Philip E. Hoggan Preface . . . . . . . . . . . . . . . . xv--xvii
Eduardo V. Ludeña and
Orlando Tapia On interpretations of quantum mechanics
and a novel nonrepresentational
framework . . . . . . . . . . . . . . . 1--29
Aleksandra M. Tucholska and
Robert Moszynski Molecular properties from the explicitly
connected expressions of the response
functions within the coupled-cluster
theory . . . . . . . . . . . . . . . . . 31--63
Vijay Gopal Chilkuri and
Thomas Applencourt and
Kevin Gasperich and
Pierre-François Loos and
Anthony Scemama Spin-adapted selected configuration
interaction in a determinant basis . . . 65--81
David P. Tew Principal domains in F12 explicitly
correlated theory . . . . . . . . . . . 83--106
Yangyang Guo and
Luká\vs F. Pa\vsteka and
Ephraim Eliav and
Anastasia Borschevsky Ionization potentials and electron
affinity of oganesson with relativistic
coupled cluster method . . . . . . . . . 107--123
Magdalena Tomanek and
Monika Musia\l and
Stanis\law A. Kucharski Fock space coupled-cluster method for
potential energy curves of KH and its
cation . . . . . . . . . . . . . . . . . 125--138
Betül Ermi\cs and
Aslì Ünal and
Emine Soyda\cs and
U\ugur Bozkaya Anharmonic force field from
coupled-cluster methods and accurate
computation of infrared spectra . . . . 139--153
Philip E. Hoggan Quantum Monte Carlo with ground-state
input to investigate platinum-doped
aluminum catalyst: H$_2$ production from
adsorbed CO . . . . . . . . . . . . . . 155--170
María Belén Ruiz and
James S. Sims and
Bholanath Padhy High-precision Hy-CI and E-Hy-CI studies
of atomic and molecular properties . . . 171--208
Ernst Joachim Weniger Are $B$ functions with nonintegral
orders a computationally useful basis
set? . . . . . . . . . . . . . . . . . . 209--237
Dario Mitnik and
Ana Laura Frapiccini and
Lorenzo Ugo Ancarani Generalized Sturmian Functions in
prolate spheroidal coordinates:
Continuum states . . . . . . . . . . . . 239--253
Micha\l Si\lkowski and
Magdalena Zientkiewicz and
Krzysztof Pachucki Accurate Born--Oppenheimer potentials
for excited $ \Sigma^+ $ states of the
hydrogen molecule . . . . . . . . . . . 255--267
Giovanni Macetti and
Alessandro Genoni Quantum mechanics/extremely localized
molecular orbital embedding technique:
Theoretical foundations and further
validation . . . . . . . . . . . . . . . 269--285
Abdallah Ammar and
Arnaud Leclerc and
Lorenzo Ugo Ancarani Multicenter integrals involving complex
Gaussian-type functions . . . . . . . . 287--304
Tadeusz Pluta and
Grzegorz Skrzy\'nski Time-dependent DFT calculations of the
dipole moment and polarizability for
excited states . . . . . . . . . . . . . 305--327
Anonymous Index . . . . . . . . . . . . . . . . . 329--334
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xi--xiii
Mohammad M. Haque and
Abul K. F. Haque and
Mohammad Alfaz Uddin and
Malik Maaza and
Mohammad Atiqur R. Patoary and
Arun K. Basak and
Bidhan C. Saha Elastic scattering of $ e^\pm $ by Cd,
Hg, and Pb atoms at 1 eV $ \le $ $ E_i $
$ \le $ 1 GeV . . . . . . . . . . . . . 1--72
Dwayne C. Joseph and
Bidhan C. Saha Charge exchange in slow collisions of
Si$^{3+}$ with hydrogen atom:
Molecular-orbital close-coupling
approaches in the adiabatic
representation . . . . . . . . . . . . . 73--94
D\vzevad Belki\'c and
Karen Belki\'c Derivative NMR spectroscopy for
J-coupled resonances in analytical
chemistry and medical diagnostics . . . 95--265
D\vzevad Belki\'c One electron-capture in collisions of
fast nuclei with biomolecules of
relevance to ion therapy . . . . . . . . 267--345
A. M. Budylin and
Ya. Yu. Koptelov and
S. B. Levin On asymptotic structure of three-body
scattering states for the scattering
problem of charged quantum particles . . 347--424
Kizashi Yamaguchi and
Koichi Miyagawa and
Hiroshi Isobe and
Mitsuo Shoji and
Takashi Kawakami and
Shusuke Yamanaka Isolobal and isospin analogy between
organic and inorganic open-shell
molecules --- Application to oxygenation
reactions by active oxygen and
oxy-radicals and water oxidation in the
native and artificial photosynthesis . . 425--564
Anonymous Index . . . . . . . . . . . . . . . . . 565--574
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Jens Oddershede and
Erkki J. Brändas Preface . . . . . . . . . . . . . . . . xv--xvii
David A. Micha Energy deposition in a many-atom system
with dissipative dynamics . . . . . . . ??
S. Peter Apell and
Gautam Mukhopadhyay and
Tomasz J. Antosiewicz and
Javier Aizpurua Shape-sensitive inelastic scattering
from metallic nanoparticles . . . . . . ??
Morten Matras and
John W. Perram Artificial intelligence and E-learning 31--38
Jeffrey Wrighton and
James Dufty Structure and correlations for
harmonically confined charges . . . . . 39--55
Evanildo G. Lacerda and
Sylvio Canuto and
Kaline Coutinho New insights on nonlinear
solvatochromism in binary mixture of
solvents . . . . . . . . . . . . . . . . 57--79
Remigio Cabrera-Trujillo and
Salvador A. Cruz Mean total and orbital excitation
energies of atomic ions in two
approaches of the Thomas--Fermi theory 81--108
J. V. Ortiz Recent progress in electron-propagator,
extended-Koopmans-theorem and
self-consistent-field approaches to the
interpretation and prediction of
electron binding energies . . . . . . . 109--155
Alejandra M. P. Mendez and
Darío M. Mitnik and
Claudia C. Montanari The electronic stopping power of heavy
targets . . . . . . . . . . . . . . . . 157--175
J. W. Mintmire Density-functional methods for extended
helical systems . . . . . . . . . . . . 177--196
Jorge E. Miraglia and
Maria Silvia Gravielle Atomic ionization, capture, and stopping
cross sections by ion impact examined
with the Benford law . . . . . . . . . . ??
Lucas Sigaud and
Eduardo C. Montenegro Long-lived molecular dications: a
selected probe for double ionization . . 219--244
Lea Northcote Sòrensen and
Stephan P. A. Sauer Implicit and explicit solvent models
have opposite effects on radiation
damage rate constant for thymine . . . . 245--265
Maarten Vos and
Pedro L. Grande Model dielectric functions for ion
stopping: the relation between their
shell corrections, plasmon dispersion
and Compton profiles . . . . . . . . . . ??
N. S. Sullivan and
M. Pilla and
E. B. Genio and
J. A. Hamida and
K. A. Muttalib Hierarchical relaxation in frustrated
systems . . . . . . . . . . . . . . . . 303--325
Remigio Cabrera-Trujillo and
Jens Oddershede Electronic stopping from orbital mean
excitation energies including both
projectile and target electronic
structure . . . . . . . . . . . . . . . 327--342
B. Andes Hess The propensity of terpenes to invoke
concerted reactions in their
biosynthesis . . . . . . . . . . . . . . ??
F. Flores and
M. S. Tacca and
E. C. Goldberg An ionic Hamiltonian for transition
metal atoms: Kondo resonances and
tunneling currents . . . . . . . . . . . 353--375
Anonymous Index . . . . . . . . . . . . . . . . . 377--387
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Anonymous Preface . . . . . . . . . . . . . . . . ix--xi
Bidhan C. Saha and
D. H. Jakubassa-Amundsen and
A. K. Basak and
A. K. F. Haque and
M. M. Haque and
Mahmudul H. Khandker and
M. Alfaz Uddin Elastic scattering of electrons and
positrons from alkali atoms . . . . . . 1--149
D\vzevad Belki\'c and
Karen Belki\'c NMR spectroscopy at high magnetic
fields: Derivative reconstructions of
components from envelopes using encoded
time signals . . . . . . . . . . . . . . 151--221
D\vzevad Belki\'c Distorted wave theories with correct
boundary conditions for double charge
exchange in ion-atom collisions at
intermediate and high energies . . . . . 223--296
Erkki J. Brändas Quantum Darwinism and entropy . . . . . 297--321
Anonymous Index . . . . . . . . . . . . . . . . . 323--327
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Monika Musia\l and
Ireneusz Grabowski Preface . . . . . . . . . . . . . . . . xv--xv
Mariusz Puchalski and
Robert Moszy\'nski and
Jacek Komasa Review --- From the Ko\los--Wolniewicz
calculations to the
quantum-electrodynamic treatment of the
hydrogen molecule: Competition between
theory and experiment . . . . . . . . . 1--36
Tatiana Korona and
Micha\l Hapka and
Katarzyna Pernal and
Konrad Patkowski Review --- How to make symmetry-adapted
perturbation theory more accurate? . . . 37--72
Monika Musia\l and
Stanis\law A. Kucharski Review --- Advanced models of
coupled-cluster theory for the ground,
excited, and ionized states . . . . . . 73--113
Roman F. Nalewajski Electronic convection in resultant
information-theoretic description of
molecular states and communications . . 115--139
Nicholas P. Bauman and
Bo Peng and
Karol Kowalski Coupled-cluster downfolding techniques:
a review of existing applications in
classical and quantum computing for
chemical systems . . . . . . . . . . . . 141--166
Aleksander P. Wo\'zniak and
Maciej Lewenstein and
Robert Moszy\'nski Exploring the attosecond laser-driven
electron dynamics in the hydrogen
molecule with different real-time
time-dependent configuration interaction
approaches . . . . . . . . . . . . . . . 167--190
Oleg V. Gritsenko and
Mohammad Reza Jangrouei and
Katarzyna Pernal Generalized exciton with a noninteger
particle and hole charge as an
excitation order . . . . . . . . . . . . 191--207
Piotr S. \.Zuchowski and
Katarzyna Madajczyk Potential energy surface of Li--O$_2$
system for cold collisions . . . . . . . 209--229
Krzysztof Szalewicz and
Wojciech Cencek and
Bogumi\l Jeziorski and
Konrad Patkowski and
Micha\l Przybytek How competitive are expansions in
orbital products with explicitly
correlated expansions for helium dimer? 231--262
Monika Stanke and
Ludwik Adamowicz Nonrelativistic non-Born--Oppenheimer
approach for calculating atomic and
molecular spectra using all-particle
explicitly correlated Gaussian functions 263--279
Maria Barysz Relativistic perturbative and
infinite-order two-component methods for
heavy elements: Radium atom . . . . . . 281--295
Aditi Singh and
Vignesh Balaji Kumar and
Ireneusz Grabowski and
Szymon \'Smiga Physically meaningful solutions of
optimized effective potential equations
in a finite basis set within KS-DFT
framework . . . . . . . . . . . . . . . 297--317
Dorota Rutkowska-Zbik and
Renata Tokarz-Sobieraj and
Ma\lgorzata Witko Methane activation and transformation to
ethylene on Mo-(oxy)carbide as a key
step of CH$_4$ to aromatics . . . . . . 319--333
Wojciech Bartkowiak and
Pawe\l Lipkowski and
Marta Cho\luj Molecular systems in spatial
confinement: Variation of linear and
nonlinear electrical response of
molecules in the bond dissociation
processes . . . . . . . . . . . . . . . 335--350
Ewa Broc\lawik and
Maciej Fidrysiak and
Maciej Hendzel and
Józef Spa\lek Interparticle correlations and chemical
bonding from physical side: Covalency vs
atomicity and ionicity . . . . . . . . . 351--373
Olga \.Zurowska and
Mariusz P. Mitoraj and
Artur Michalak ETS-NOCV and molecular electrostatic
potential-based picture of chemical
bonding . . . . . . . . . . . . . . . . 375--396
Anna Stachowicz-Ku\'snierz and
Jacek Korchowiec From bulk to surface --- Transferability
of water atomic charges . . . . . . . . 397--414
Anonymous Index . . . . . . . . . . . . . . . . . 415--420
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . xi--xiv
Philip E. Hoggan Preface . . . . . . . . . . . . . . . . xv--xvii
Carlos F. Bunge Fully automatic calculations of atomic
energy levels with truncation energy
errors . . . . . . . . . . . . . . . . . 3--27
Harris J. Silverstone and
Gabriel Álvarez Summation of convergent series by
educated match . . . . . . . . . . . . . 29--34
Ali Ba\ugcì and
Z. Güne\cs An efficient approximation for
accelerating convergence of numerical
power series: Results for the
1$D$-Schrödinger equation . . . . . . . . 35--55
Mehmet Kara and
Telhat Özdo\ugan and
Metin Orbay Analysis of research trends on the
investigation of molecular integrals
over Slater type orbitals . . . . . . . 59--74
Jun Yasui Definition of the algebraic molecular
orbital equation . . . . . . . . . . . . 75--97
María Belén Ruiz Analytical evaluation of Hylleraas-CI
Coulomb and hybrid two-center integrals
over Slater-type orbitals . . . . . . . 99--118
Daniel Gebremedhin and
Charles Weatherford Hartree--Fock calculations on atoms with
Coulomb Sturmian basis sets . . . . . . 119--132
Abdallah Ammar and
Arnaud Leclerc and
Lorenzo Ugo Ancarani On the use of complex GTOs for the
evaluation of radial integrals involving
oscillating functions . . . . . . . . . 133--149
Telhat Özdo\ugan and
Melek Eraslan and
Metin Orbay Hartree--Fock--Roothaan theory of
molecular Compton profiles via the
position space method . . . . . . . . . 151--158
Stijn De Baerdemacker and
Amir Ayati and
Hugh G. A. Burton and
Xeno De Vriendt and
Patrick Bultinck and
Guillaume Acke Spin-constrained Hartree--Fock and the
generator coordinate method for the
$2$-site Hubbard model . . . . . . . . . 161--182
Roberto Orlando and
Pina Romaniello and
Pierre-François Loos Exploring new exchange-correlation
kernels in the Bethe--Salpeter equation:
a study of the asymmetric Hubbard dimer 183--211
Grzegorz Skrzy\'nski and
Monika Musia\l Potential energy curves of the LiRb$^+$
molecular ion from ab initio
calculations with all electrons
correlated . . . . . . . . . . . . . . . 213--227
Jose M. Mercero and
Rafael Grande-Aztatzi and
Jesus M. Ugalde and
Mario Piris Natural orbital functional theory
studies of all-metal aromaticity: the
Al$_3^-$ anion . . . . . . . . . . . . . 229--248
Diana-Gabriela Oprea and
Hugh G. A. Burton Convergence of Mòller--Plesset
perturbation theory for excited
reference states . . . . . . . . . . . . 249--271
Aslì Öztürk Kiraz and
Ali Ba\ugcì and
Philip E. Hoggan Quantum Monte Carlo method for
metal-film catalysis: Water addition to
CO adsorbed on Pt/Al(111), efficient
hydrogen production . . . . . . . . . . 273--289
Philip E. Hoggan Quantum Monte Carlo method describing
supported metal catalysis:
Ni(111)/alumina decomposing methane as a
route to hydrogen . . . . . . . . . . . 291--304
Fabio Falcioni and
Benjamin C. B. Symons and
Paul L. A. Popelier REG-MULTI: Lifting the veil on
electrostatic interactions . . . . . . . 305--328
D. Gemeri and
J. C. Tremblay and
H. Bahmann Electronic structure in organic
dye-sensitized solar cells: Insight from
density functional theory and electron
dynamics . . . . . . . . . . . . . . . . 329--350
Abraham Ponra and
Anne Justine Etindele and
Ousmanou Motapon and
Mark E. Casida Binding energies for successive addition
reactions of $^\bullet $OH to C$_{60}$:
a laboratory for testing frontier
molecular orbital theory . . . . . . . . 351--372
Anonymous Index . . . . . . . . . . . . . . . . . 373--379
Anonymous Series Page . . . . . . . . . . . . . . ii--ii
Anonymous Copyright . . . . . . . . . . . . . . . iv--iv
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Erkki J. Brändas and
Rodney J. Bartlett Preface . . . . . . . . . . . . . . . . xi--xii
Erik B. Karlsson Chapter One --- Specific quantum effects
in low energy neutron scattering from
protons . . . . . . . . . . . . . . . . 1--59
Hiroshi Watabe and
M. M. Haque and
M Masum Billah and
Mahmudul H Khandker and
M. Shorifuddoza and
M. N. A. Abdullah and
A. K. F. Haque and
Malik Maaza and
Bidhan C. Saha and
Arun K. Basak and
M. Alfaz Uddin Chapter Two --- Scattering of $ e^{\pm }
$ with Al, Ni, Cu, Ag, Pt, and Au atoms
including the relativistic effect at 1
eV $ \leq E_i \leq $ 1 MeV . . . . . . . 61--223
Jabir Chathanathil and
Svetlana A. Malinovskaya Chapter Three --- Chirped pulse control
of Raman coherence in atoms and
molecules . . . . . . . . . . . . . . . 225--289
Michael Baer and
Soumya Mukherjee and
Satyam Ravi and
Satrajit Adhikari and
Narayanasami Sathyamurthy Chapter Four --- The quantum mechanical
non-adiabatic coupling term as friction
in the formation of DH$_2^+$ . . . . . . 291--304
Juan Carlos López Vieyra and
Alexander V. Turbiner Chapter Five --- Ultra-compact accurate
wave functions for He-like isoelectronic
sequences and variational calculus. IV.
Spin-singlet states ($ 1 s $ $ n s$) $n$
$^1$S family of the helium sequence . . 305--337
A. Ba\ugcì and
Philip E. Hoggan Chapter Six --- Solution of the
Dirac--Coulomb equation using the
Rayleigh--Ritz method: Results for
He-like atoms . . . . . . . . . . . . . 339--357
Philip E. Hoggan and
Noëlie Duchamp and
Chloé Feschet and
Maria M. Tarragó Chapter Seven --- Quantum Monte Carlo
method modeling hydrogen production
using methane at Ni(111): the adsorbed
formyl to CO step . . . . . . . . . . . 359--371
Carmina J. Alturria Lanzardo and
Jorge E. Pérez and
Juan C. Cesco Chapter Eight --- Revisiting the Coulomb
potential corresponding to the product
of two $ 1 s $ STOs by using the
Laguerre functions . . . . . . . . . . . 373--381
Anonymous Index . . . . . . . . . . . . . . . . . 383--391