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Volume 1, Number 1, March, 1987Dennis H. Rouvray Editorial foreword . . . . . . . . . . . iii--iv Anonymous Letters of welcome . . . . . . . . . . . v--vii D. W. Sumners The knot theory of molecules . . . . . . 1--14 R. B. King Chemical applications of topology and group theory. XXI: Chirality in transitive skeletons and qualitative completeness [1] . . . . . . . . . . . . 15--44 R. B. King Chemical applications of topology and group theory. XXII: Lowest degree chirality polynomials for regular polyhedra [1] . . . . . . . . . . . . . 45--59 P. A. Filip and T.-S. Balaban and A. T. Balaban A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlation ability . . . . . . . . . . . . . . . . 61--83 P. Otto and J. Ladik and P. G. Mezey A convexity relation for the energies of certain polymers of unit cells of different sizes . . . . . . . . . . . . 85--96 Milan Randi\'c On the evaluation of the characteristic polynomial via symmetric function theory 145--152
Sherif El-Basil Applications of caterpillar trees in chemistry and physics . . . . . . . . . 153--174 E. C. Kirby The factorisation of chemical graphs and their polynomials: A systematic study of certain trees . . . . . . . . . . . . . 175--218 K. R. Schneider and B. Wegner and J. Tóth Qualitative analysis of a model for synaptic slow waves . . . . . . . . . . 219--234 R. Birnbaum Edward and A. Walker Elbert A mathematical analysis of the Bjerrum function for the stepwise equilibrium model . . . . . . . . . . . . . . . . . 235--247
R. Bruce King The dimensionality and topology of chemical bonding manifolds in metal clusters and related compounds . . . . . 249--265 Francisco M. Fernández and Gustavo A. Arteca and Eduardo A. Castro Critical parameters from power series expansions . . . . . . . . . . . . . . . 267--280 S. El-Basil and M. Randi\'c On global and local properties of Clar Pi-Electron sextets . . . . . . . . . . 281--307 D. J. Klein and T. P. Zivkovi\'c and N. Trinajsti\'c Resonance in random $ \pi $-network polymers . . . . . . . . . . . . . . . . 309--334
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i Brian O'Leary and R. B. Mallion Walsh diagrams and the Hellmann--Feynman theorem: A tribute to the late Professor Charles A. Coulson, F.R.S. (1910--1974) 335--344 D. Bonchev and D. Kamenski and O. N. Temkin Complexity index for the linear mechanisms of chemical reactions . . . . 345--388 Harold M. Scholberg An examination of the basic postulates of surface chemistry: A variational calculus analysis of the classic rotating drop experiment . . . . . . . . 389--403 D. M. Berman and K. W. Holladay Homomorphism polynomials of chemical graphs . . . . . . . . . . . . . . . . . 405--414 R. Bruce King Chemical applications of topology and group Theory. XXIV: Chiralization of chemically significant polyhedra [1] . . 415--421
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vii--vii S. El-Basil Theory and computational applications of Fibonacci graphs . . . . . . . . . . . . 1--29 I. P. Bangov and K. D. Kanev Computer-assisted structure generation from a gross formula: II. Multiple bond unsaturated and cyclic compounds. Employment of fragments . . . . . . . . 31--48 R. B. Mcquistan and J. L. Hock The shift operator matrix method applied to the two-dimensional nearest and next nearest neighbor problem . . . . . . . . 49--68 K. Balasubramanian Tree pruning and lattice statistics on Bethe lattices . . . . . . . . . . . . . 69--82 E. C. Kirby A note on some coefficients of the Chebyshev polynomial form of the characteristic polynomial . . . . . . . 83--87
R. Bruce King Chirality polynomials . . . . . . . . . 89--115 Oktay Sinanoglu The new pictorial structural covariance method for qualitative quantum chemistry. II: Arenes with or without polyene side chains and polyene bridges 117--136 Oktay Sinanoglu The new pictorial structural covariance method for qualitative quantum chemistry. III: Fused polycyclics and their ions . . . . . . . . . . . . . . . 137--154 W. C. Herndon and A. J. Bruce Linear notation for benzenoid aromatic hydrocarbons. Molecular similarity based on notation similarity . . . . . . . . . 155--169 D. C. Mikulecky and F. Sauer The role of the reference state in nonlinear kinetic models: Network thermodynamics leads to a linear and reciprocal coordinate system far from equilibrium . . . . . . . . . . . . . . 171--196
Nenad Trinajsti\'c The characteristic polynomial of a chemical graph . . . . . . . . . . . . . 197--215 J. L. C. Villaveces and C. G. A. Arteca and F. M. Fernández and E. A. Castro Approximate polynomial expressions for Rydberg--Klein--Rees curves of diatomic covalent molecules . . . . . . . . . . . 217--226 Gustavo A. Arteca and Francisco M. Fernández and Eduardo A. Castro New method for confluent singularity analysis of power series . . . . . . . . 227--239 F. Battaglia and F. George A Pascal type triangle for the number of topologically distinct many-electron Feynman graphs . . . . . . . . . . . . . 241--247 M. Randi\'c and B. Baker Isospectral multitrees . . . . . . . . . 249--265 Bojan Mohar and Tomaz Pisanski How to compute the Wiener index of a graph . . . . . . . . . . . . . . . . . 267--277 Asok K. Mukherjee Eigenvalues of large even annulenes in terms of $ K_3 $, $ S_4 $ and $ S_5 $ 279--286 O. Bodroza and I. Gutman and S. J. Cyvin and R. Tosi\'c Number of Kekulé structures of hexagon-shaped benzenoids . . . . . . . 287--298
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i Paul G. Mezey Shape group studies of molecular similarity: Shape groups and shape graphs of molecular contour surfaces . . 299--323 Paul G. Mezey Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields 325--346 Ovanes Mekenyan and Danail Bonchev and Alexandru Balaban Topological indices for molecular fragments and new graph invariants . . . 347--375 Frank Harary and Pad G. Mezey Graphical shapes: Seeing graphs of chemical curves and molecular surfaces 377--389 T. P. Radhakrishnan and W. C. Herndon Molar volumes of alkanes and topological indices . . . . . . . . . . . . . . . . 391--399 T. Turanyi and T. Berces and J. Tóth The method of quasi-stationary sensitivity analysis . . . . . . . . . . 401--409
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vi--vi Sherif El-Basil and Douglas J. Klein Fibonacci numbers in the topological theory of benzenoid hydrocarbons and related graphs . . . . . . . . . . . . . 1--23 Stefan Schuster and Ronny Schuster A generalization of Wegscheider's condition. Implications for properties of steady states and for quasi-steady-state approximation . . . . 25--42 Gustavo A. Arteca and Paul G. Mezey Shape group theory of van der Waals surfaces . . . . . . . . . . . . . . . . 43--71 Jaroslav Koca A mathematical model of realistic constitutional chemistry. A synthon approach. I: An algebraic model of a synthon . . . . . . . . . . . . . . . . 73--89 Jaroslav Koca A mathematical model of realistic constitutional chemistry. A synthon approach. II: The model and organic synthesis . . . . . . . . . . . . . . . 91--115
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i M. A. Johnson A review and examination of the mathematical spaces underlying molecular similarity analysis . . . . . . . . . . 117--145 K. Balasubramanian Characteristic polynomials of spirographs . . . . . . . . . . . . . . 147--159 V. Kvasni\vck and A. J. Pospíchal Two metrics for a graph-theoretical model of organic chemistry . . . . . . . 161--191 R. D. Poshusta and M. C. McHughes Embedding frequencies of trees . . . . . 193--215 A. K. Das Gupta and C. Dutta Symmetry and other properties of second-order phenomenological coefficients and their significance in a chemical system . . . . . . . . . . . . 217--226 K. Balasubramanian Reduced cycle indices and their applications in enumeration of NMR signals and equivalence classes . . . . 227--232
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--i G. G. Hall and J. R. Dias The recognition of polyrex hydrocarbon radicals . . . . . . . . . . . . . . . . 233--242 C. E. Wulfman and H. Rabitz Global sensitivity analysis of nonlinear chemical kinetic equations using Lie groups: I. Determination of one-parameter groups . . . . . . . . . . 243--259 C. E. Wulfman and H. Rabitz Global sensitivity analysis of nonlinear chemical kinetic equations using Lie groups: II. Some chemical and mathematical properties of the transformation groups . . . . . . . . . 261--297 B. Bogdanov and S. Nikoli\'c and N. Trinajsti\'c On the three-dimensional Wiener number 299--309 C. Tosi and R. Fusco and L. Caccianotti and V. Parisi On the investigation of the low-energy conformational space of molecules . . . 311--320 P. G. Mezey Open problems in mathematical chemistry 321--321
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . i--ii Brian O'Leary and R. B. Mallion C. A. Coulson's work on a contour-integral approach to the London theory of magnetic susceptibility of conjugated molecules . . . . . . . . . . 323--342 I. Gutman Factors determining the direction of the stereoselection process in the generalized Frank model . . . . . . . . 343--355 Y. Jiang and H. Zhang Moments and characteristic polynomials of bipartite Hückel graphs . . . . . . . 357--375 K. Sakurai and K. Nishimoto Propagator representation for partial structure character in conjugated systems . . . . . . . . . . . . . . . . 377--382 Hideyuki Narumi and Haruo Hosoya Proof of the generalized expressions for the number of perfect matchings of polycube graphs . . . . . . . . . . . . 383--391 R. Tosi\'c and S. J. Cyvin Enumeration of Kekulé structures in benzenoid hydrocarbons: ``flounders'' 393--401 Bojan Mohar Computing the characteristic polynomial of a tree . . . . . . . . . . . . . . . 403--406 P. G. Mezey Open problems in mathematical chemistry 407--407
Dennis H. Rouvray Editorial foreword . . . . . . . . . . . vii--viii Per-Olov Löwdin Mathematics in Chemistry and in Mathematical Chemistry . . . . . . . . . 3--14 Jerry Ray Dias A formula periodic table for benzenoid hydrocarbons and the Aufbau and excised internal structure concepts in benzenoid enumerations . . . . . . . . . . . . . . 17--29 E. C. Kirby Hamiltonian paths in polyhexes: The use of branching subgraphs to assist diagnosis of graph traceability . . . . 31--46 S. J. Cyvin and J. Brunvoll and B. N. Cyvin The hunt for concealed non--Kekuléan polyhexes . . . . . . . . . . . . . . . 47--54 Seymour B. Elk A canonical ordering of polybenzenes and polymantanes using a prime number factorization technique . . . . . . . . 55--68 R. B. King Three-dimensional aromaticity: A topological analysis of computational methods . . . . . . . . . . . . . . . . 69--85 K. Balasubramanian Recent developments in tree-pruning methods and polynomials for cactus graphs and trees . . . . . . . . . . . . 89--102 Yuansheng Jiang and Guangyao Chen On subspectral acyclic molecular graphs 103--115 M. L. Ellzey, Jr. Eigenvalue correlation diagrams for effective Hamiltonians: The ESR spectrum of axial Gd(III) . . . . . . . . . . . . 117--126 Jerry Ray Dias A theoretical study of $ \pi $-hydrocarbon-iron tricarbonyl complexes 127--142 T. P. Zivkovi\'c Solution of the perturbed eigenvalue equation by the low-rank perturbation method . . . . . . . . . . . . . . . . . 143--153 Milan Randi\'c The nature of chemical structure . . . . 157--184 Subhash C. Basak and Gerald J. Niemi and Gilman D. Veith Optimal characterization of structure for prediction of properties . . . . . . 185--205 O. Mekenyan and S. Karabunarlev and D. Bonchev The OASIS concept for predicting the biological activity of chemical compounds . . . . . . . . . . . . . . . 207--215 Borka Jerman-Blazic and Milan Randi\'c Similarity measures for sets of strings and application in chemical classification . . . . . . . . . . . . . 217--225 Mary C. McHughes and R. D. Poshusta Graph-theoretic cluster expansions. Thermochemical properties for alkanes 227--249 F. A. Matsen The freeon $N$-electron procedure and the Hubbard connection . . . . . . . . . 253--269 N. H. March Strongly correlated electronic ground states in metals near the metal-insulator transition . . . . . . . 271--293 Xiangzhu Li and Josef Paldus Unitary group tensor operator algebras for many-electron systems: I. Clebsch--Gordan and Racah coefficients 295--353 Sonja Nikoli\'c and Nenad Trinajsti\'c and Jan V. Knop and Wolfgang R. Müller and Klaus Szymanski On the concept of the weighted spanning tree of dualist . . . . . . . . . . . . 357--375 Paul G. Mezey Point symmetry groups of all distorted configurations of a molecule form a lattice . . . . . . . . . . . . . . . . 377--381 Jerry A. Darsey and Wayne L. Mattice A harmonic oscillator model of the conformationally flexible helical polymeric molecules . . . . . . . . . . 383--394 Michael E. Fisher The statistical mechanics of two-dimensional vesicles . . . . . . . . 395--399 Per-Olov Löwdin Concepts of Convergence in Mathematical Chemistry . . . . . . . . . . . . . . . 401--414
R. B. Mallion and D. H. Rouvray The golden jubilee of the Coulson--Rushbrooke pairing theorem . . 1--21 Noriko Ohkami Graph-theoretical analysis of the sextet polynomial. Proof of the correspondence between the sextet patterns and Kekulé patterns . . . . . . . . . . . . . . . . 23--42 D. Bonchev and V. Kamenska and O. Mekenyan Comparability graphs and molecular properties: IV. Generalizations and applications . . . . . . . . . . . . . . 43--72 Chen Zhixing Free-electron theory of substituent effects on molecular orbital coefficients . . . . . . . . . . . . . . 73--79 Ivan Gutman and Noriyuki Mizoguchi A property of the circuit characteristic polynomial . . . . . . . . . . . . . . . 81--82
M. Howard Lee Fermionic chemical potential . . . . . . 83--98 Shinsaku Fujita Enumerations of chemical structures by subduction of coset representations. Correlation of unit subduced cycle indices to Pólya's cycle indices . . . . 99--120 Shinsaku Fujita Subduction of coset representations. An application to enumeration of chemical structures with achiral and chiral ligands . . . . . . . . . . . . . . . . 121--156 Guo Xiaofeng and Zhang Fuji Recognizing Kekuléan benzenoid systems by C--P--V path elimination . . . . . . . . 157--170 Nenad Trinajsti\'c On the classification of polyhex hydrocarbons . . . . . . . . . . . . . . 171--175 D. A. Estrín and F. M. Fernández and E. A. Castro Potential energy curves of diatomic molecules from the Hill determinant method . . . . . . . . . . . . . . . . . 177--185 Anil A. Bhalekar On the generalized phenomenological irreversible thermodynamic theory (GPITT) . . . . . . . . . . . . . . . . 187--196 Roger H. Hering Oscillations in Lotka--Volterra systems of chemical reactions . . . . . . . . . 197--202
Tamás Turányi Sensitivity analysis of complex kinetic systems. Tools and applications . . . . 203--248 G. R. Hamilton and W. G. Laidlaw and R. Maier and R. B. Flewwelling The effect of inhomogeneities on evaluation of a fractal dimension for objects on a lattice . . . . . . . . . . 249--263 Fred Gornick and Richard W. Freedman Reactions of adjacent substituents on polymer chains: Combinatorial consequences of the mechanism . . . . . 265--274 John P. Lowe and Matthew W. Davis Isospectral points and edges in graph theory . . . . . . . . . . . . . . . . . 275--285 Xun-Cheng Huang Limit cycles in a continuous fermentation model . . . . . . . . . . . 287--296 Giuseppe Del Re and Christoph-M. Liegener Second-order expression of Born probabilities by partitioning and Laplace transform methods . . . . . . . 297--304 B. Bogdanov and S. Nikoli\'c and N. Trinajsti\'c On the three-dimensional Wiener number. A comment . . . . . . . . . . . . . . . 305--306 Christine E. Soteros and Stuart G. Whittington Some properties of the numbers of lattice animals and lattice trees . . . 307--308
V. Kvasni\vcka and J. Pospíchal Graph-theoretical interpretation of Ugi's concept of the reaction network 309--322 R. S. Manning and N. De Leon Theory of projected probabilities on non-orthogonal states: Application to electronic populations in molecules . . 323--357 Benjamin M. Gimarc and Jane J. Ott Details of the reaction graphs for intramolecular isomerizations of the carboranes . . . . . . . . . . . . . . . 359--380 T. P. Radhakrishnan Euler's formula and phase rule . . . . . 381--387 Gilles Klopman and István Kolossváry Evaluation of quantitative structure-activity predictions. Comparison of the predictive power of an artificial intelligence system with human experts . . . . . . . . . . . . . 389--407
Paul G. Mezey and Nenad Trinajsti\'c Editorial Foreword . . . . . . . . . . . v--vi Anton Amann Chirality: A superselection rule generated by the molecular environment? 1--15 Stefan Schuster and Ronny Schuster Detecting strictly detailed balanced subnetworks in open chemical reaction networks . . . . . . . . . . . . . . . . 17--40 I. Gutman and D. J. Klein Generalization of Cyvin's formula . . . 41--50 Jesus M. Ugalde and C. Sarasola and L. Domínguez and Russell J. Bovd The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions . . . . . . . . 51--61 V. Kvasni\vcka An application of neural networks in chemistry. Prediction of $^{13}$C NMR chemical shifts . . . . . . . . . . . . 63--76 Holger Dachsel and Wolfgang Quapp An analytical computation of Christoffel symbols for reaction coordinate and trajectory treatments under internal coordinates . . . . . . . . . . . . . . 77--90 P. Seetharamulu and Gordon M. Crippen A potential function for protein folding 91--110 J. Cioslowski A conjecture on benzenoid graphs . . . . 111--111 Raymond Kapral Discrete models for chemically reacting systems . . . . . . . . . . . . . . . . 113--163 Metin Demiralp and Herschel Rabitz Factorization of certain evolution operators using Lie algebra: Formulation of the method . . . . . . . . . . . . . 165--191 Metin Demiralp and Herschel Rabitz Factorization of certain evolution operators using Lie algebra: Convergence theorems . . . . . . . . . . . . . . . . 193--204 G. A. Arteca and P. G. Mezey A conjecture on the change of electronic density of a molecule under an isotropic dilatation of the nuclear geometry . . . 205--206 J. Broeckhove and L. Lathouwers and P. Van Leuven The generator coordinate approximation for molecules: A review . . . . . . . . 207--241 Andrzej B. Buda and Thomas P. E. Auf der Heyde and Kurt Mislow Geometric chirality products . . . . . . 243--253 Thomas P. E. Auf der Heyde and Andrzej B. Buda and Kurt Mislow Desymmetrization and degree of chirality 255--265 Klaus Brinkmann and Heinz Kleindienst Analytic evaluation of multicenter integrals for Gaussian-type orbitals . . 267--279 J. Brocas and M. Bauwin Permutational character of dsd mechanisms in heptacoordinate chemistry 281--294 Frank Harary and Douglas J. Klein and Tomislav P. Zivkovi\'c Graphical properties of polyhexes: Perfect matching vector and forcing . . 295--306 Gordon M. Crippen Chemical distance geometry: Current realization and future projection . . . 307--324 B. W. Clare and D. L. Kepert The optimal packing of circles on a sphere . . . . . . . . . . . . . . . . . 325--349 Peter Senn Numerical computation of surface areas of molecules . . . . . . . . . . . . . . 351--358 A. Kern and H.-J. Krug and L. Pohlmann Nucleation in a bistable Belousov--Zhabotinskii system . . . . . 359--375 I. Gutman and J. W. Kennedy and L. V. Quintas Perfect matchings in random hexagonal chain graphs . . . . . . . . . . . . . . 377--383 D. J. Klein Comment on average Kekulé-structure counts for random conjugated copolymers 385--388
Paul G. Mezey Editorial foreword . . . . . . . . . . . i--i Mark Johnson and Chun-che Tsai and Victor Nicholson Chemical stereographs: An extension of chemical graphs for representing stereochemical and conformational structures . . . . . . . . . . . . . . . 3--38 Paul G. Mezey The degree of similarity of three-dimensional bodies: Application to molecular shape analysis . . . . . . . . 39--49 R. B. King Topological aspects of chemically significant polyhedra . . . . . . . . . 51--68 R. B. King Experimental tests of chirality algebra 69--84 S. G. Whittington and C. E. Soteros and N. Madras Temperature dependence of the configurational free energy of a branched polymer . . . . . . . . . . . . 87--94 Akitomo Tachibana String model of chemical reaction coordinate . . . . . . . . . . . . . . . 95--110 Shinsaku Fujita Enumeration of organic reactions by counting substructures of imaginary transition structures. Importance of orbits governed by coset representations 111--133 Mikhail H. Klin and Serge S. Tratch and Nikolai S. Zefirov Group-theoretical approach to the investigation of reaction graphs for highly degenerate rearrangements of chemical compounds I. Criterion of the connectivity of a graph . . . . . . . . 135--151 Milan Randi\'c Generalized molecular descriptors . . . 155--168 D. H. Rouvray and H. Kumazaki Prediction of molecular flexibility in halogenated alkanes via fractal dimensionality . . . . . . . . . . . . . 169--185 Gilles Klopman and Robert V. Henderson A graph theory-based ``expert system'' methodology for structure-activity studies . . . . . . . . . . . . . . . . 187--216 Mayumi Oyama and Shin-ichi Sasaki and Mototsugu Yoshida Application of the stepwise clustering method for efficient drawing of biopolymer structures . . . . . . . . . 217--227 Lemont B. Kier and Lowell H. Hall and Jack W. Frazer An index of electrotopological state for atoms in molecules . . . . . . . . . . . 229--241 Subhash C. Basak and Gerald J. Niemi and Gilman D. Veith Predicting properties of molecules using graph invariants . . . . . . . . . . . . 243--272 A. M. Doweyko The hypothetical active site lattice --- in vitro and in vivo explorations using a three-dimensional QSAR technique . . . 273--285 Haruo Hosoya Factorization and recursion relations of the matching and characteristic polynomials of periodic polymer networks 289--305 Hidetsugu Abe and Sae Takahashi and Shin-ichi Sasaki Computer-aided generation of IUPAC nomenclatures for acyclic compounds . . 307--324 Noriyuki Mizoguchi Hückel and Möbius cyclic conjugated molecules . . . . . . . . . . . . . . . 325--340 M. Sato Hamiltonian graph representation of zeolite frameworks and Si, Al ordering in the framework . . . . . . . . . . . . 341--352 K. Balasubramanian Graph theory and the PPP method . . . . 353--362 Anna Muller Reassessing the transformation step in factor theory. The case for a non-orthogonal transformation matrix . . 363--383
Anonymous Editorial foreword . . . . . . . . . . . vii--vii M. Delest Polyominoes and animals: Some recent results . . . . . . . . . . . . . . . . 3--18 Tomislav P. Zivkovi\'c On graph isomorphism and graph automorphism . . . . . . . . . . . . . . 19--37 Krystyna T. Bali\'nska and Louis V. Quintas The sequential generation of random edge maximal $f$-graphs as a function of $f$ 39--51 Ante Graovac and Tomaz Pisanski On the Wiener index of a graph . . . . . 53--62 S. J. Cyvin and J. Brunvoll and B. N. Cyvin A periodic table for all-benzenoid hydrocarbons and enumerations of some polyrex isomers . . . . . . . . . . . . 63--75 E. C. Kirby On the recognition of structural features: Some general problems illustrated by Hamiltonian paths in polyhexes . . . . . . . . . . . . . . . 77--87 Paul G. Mezey The $ \alpha $, $ \beta $, $ \gamma $-Hull and the $T$-hull of a point set: Tools for the analysis of shapes and relative orientations of objects in $3$d-space . . . . . . . . . . . . . . . 91--102 Robert Ponec and Martin Strnad Topological aspects of chemical reactivity . . . . . . . . . . . . . . . 103--112 D. Plavsi\'c and S. Nikoli\'c and N. Trinajsti\'c The conjugated-circuit model: The optimum parameters for benzenoid hydrocarbons . . . . . . . . . . . . . . 113--120 I. Fabi\vc-Petra\vc and B. Jerman-Blazi\vc and V. Batagelj Study of computation, relatedness and activity prediction of topological indices . . . . . . . . . . . . . . . . 121--134 M. Djrasovi\'c and S. Grubaci\'c and Z. Stipcevi\'c A list-processing approach to quantum mechanics . . . . . . . . . . . . . . . 137--150 Péter R. Surján Nonlinear Schrödinger equations and intermolecular interactions . . . . . . 151--160 W. S. Ptak and J. Giemza and K. Tkacz Differential equations for total energy of atoms and atomic ions within Thomas--Fermi approximation . . . . . . 161--168 J. Cioslowski Partitioning of the orbital overlap matrix and the localization criteria . . 169--178 L. Klasing and Lj. Pasa Toli\'c and H. Spiegl and J. V. Knop and S. P. McGlynn Positional and conformational dependence of long-range interactions in $ 3, 16$- and $ 3, 17$-androstanediones . . . . . 179--184 D. Viki\'c-Topi\'c and C. L. Khetrapal and G. R. Christie and P. Sandor and Z. Mei\'c On the models for deuterium long-range isotope effects in $^{13}$C NMR spectroscopy . . . . . . . . . . . . . . 185--192 Erdem Buyukbingol and Gilles Klopman A new proposed model of aldose reductase enzyme inhibition on the basis of an artificial intelligence approach: A computer automated structure evaluation (case) study . . . . . . . . . . . . . . 195--205 Mladen Mintas and Nenad Raos and Albrecht Mannschreck Molecular-mechanics calculations of the geometry and racemization energies of an $N$-aryl-2(1H)-quinolone and $N$-aryl-$4$-pyridones . . . . . . . . . 207--216 Ning Luo and Masayuki Shibata and Robert Rein An algorithm for converting a virtual-bond chain into a complete polypeptide backbone chain . . . . . . . 217--227 Davor Jureti\'c and Robert W. Williams Protein secondary structure preferencs 229--242 B. Borstnik and D. Lukman Percolation of randomly centered rods and spheres . . . . . . . . . . . . . . 245--254 R. Brak and A. J. Guttmann and S. G. Whittington On the behaviour of collapsing linear and branched polymers . . . . . . . . . 255--267 Jelena Radi\'c-Peri\'c Calculation of partition functions of tetra-atomic molecules . . . . . . . . . 269--279 Jelena Jefti\'c and Tomislav Cvitas Analysis of ozone monitoring data . . . 283--289 T. A. Jelmert Properties of the square-root derivative type curve . . . . . . . . . . . . . . . 291--305 Tamara M. Gund and Kanhiya Shukla and Tsung-Ping Su Molecular modeling of sigma receptor ligands: A model of binding based on conformational and electrostatic considerations . . . . . . . . . . . . . 309--325 Michael I. Trofimov An optimization of the procedure for the calculation of Hosoya's index . . . . . 327--332 M. L. Ellzey, Jr. Expression of the $ {\rm SU}(2) $ rotation matrices $ D(^j) $ in terms of normalized irreducible tensorial matrices . . . . . . . . . . . . . . . . 333--344 Peter Rowlinson On the characteristic polynomials of spirographs and related graphs . . . . . 345--354 I. Gutman and R. B. Mallion and D. H. Rouvray Extension of the pairing theorem to Möbius non-alternant hydrocarbons . . . . 355--366 Plamen A. Demirev and Alexander S. Dyulgerov and Ivan P. Bangov CTI: A novel charge-related topological index with low degeneracy . . . . . . . 367--382 Alexandru T. Balaban and Teodor-Silviu Balaban New vertex invariants and topological indices of chemical graphs based on information on distances . . . . . . . . 383--397 R. B. Mallion and D. H. Rouvray Postcript to ``The golden jubilee of the Coulson--Rushbrooke pairing theorem'' 399--400
Ivar Ugi and Alf Dengler The algebraic and graph theoretical completion of truncated reaction equations . . . . . . . . . . . . . . . 1--10 Guo Xiaofeng and Zhang Fuji An improvement of the canonical P--V path elimination for recognizing Kekuléan benzenoid systems . . . . . . . . . . . 11--17 S. J. Cyvin and J. Brunvoll and B. N. Cyvin Harary--Read numbers for catafusenes: Complete classification according to symmetry . . . . . . . . . . . . . . . . 19--31 S. J. Cyvin and J. Brunvoll Generating functions for the Harary--Read numbers classified according to symmetry . . . . . . . . . 33--38 R. S. Nord The end-on mechanism for lattice filling: Comparison with the conventional mechanism and application to the car-parking problem . . . . . . . 39--53 Tomislav P. Zivkovi\'c Eigenvalues of the real generalized eigenvalue equation perturbed by a low-rank perturbation . . . . . . . . . 55--73 Danail Bonchev and Lemont B. Kier Topological atomic indices and the electronic charges in alkanes . . . . . 75--85 Julián Echave and Francisco M. Fernández Baker--Campbell--Hausdorff relations for finite-dimensional Lie algebras . . . . 87--94
Milan Randi\'c In search of structural invariants . . . 97--146 William S. Rayens Barycentric coordinates and the orientation of the classical mixture surface . . . . . . . . . . . . . . . . 147--160 Ian Bytheway and David L. Kepert The mathematical modelling of cluster geometry . . . . . . . . . . . . . . . . 161--180 V. Kvasni\vcka and J. Pospíchal An improved method of constructive enumeration of graphs . . . . . . . . . 181--196
P. Csavinszky and H. Oyoko Binding energies of on-axis hydrogenic and nonhydrogenic donors in GaAs/Ga$_{1 - x}$Al$_x$As . . . . . . . . . . . . . 197--206 Christoph Rücker and Gerta Rücker Understanding the properties of isospectral points and pairs in graphs: The concept of orthogonal relation . . . 207--238 A. A. Dobrynin Graphs of unbranched hexagonal systems with equal values of the Wiener index and different numbers of rings . . . . . 239--252 Jerry Ray Dias Algebraic structure count . . . . . . . 253--260 D. Babi\'c and I. Gutman On isospectral benzenoid graphs . . . . 261--278 Xiaofeng Guo and Fuji Zhang Mathematical properties and structures of sets of sextet patterns of generalized polyhexes . . . . . . . . . 279--290 Pawel M. Kozlowski Note on the density matrix for an arbitrary number of closed shells in a bare Coulomb field . . . . . . . . . . . 291--294
Milan Kunz A Möbius inversion of the Ulam subgraphs conjecture . . . . . . . . . . . . . . . 297--305 Peter L. Simon The reversible LVA model . . . . . . . . 307--322 Henrik Farkas and Peter L. Simon Use of the parametric representation method in revealing the root structure and Hopf bifurcation . . . . . . . . . . 323--339 Lemi Türker An upper bound for the largest eigenvalue of a graph: Effect of types of vertices . . . . . . . . . . . . . . 341--349 Christiane Mercier and Yves Sobel and Jacques-Emile Dubois Impact of regularity in structure-property relationships . . . . 351--357 István Kolossváry and Colin McMartin On the degeneracy of the Hessian matrix 359--367 G. Póta Exact necessary conditions for oscillatory behaviour in a class of closed isothermal reaction systems . . . 369--372 Nenad Trinajsti\'c On the classification of polyhexes . . . 373--380 Sonja Nikoli\'c and Dejan Plavsi\'c and Nenad Trinajsti\'c On the $z$-counting polynomial for edge-weighted graphs . . . . . . . . . . 381--387 S. J. Cyvin Generalization of extremal hexagonal animals (Polyhexes) . . . . . . . . . . 389--390
Peter R. Surján and Gábor Náray-Szabó and Paul G. Mezey and Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--viii William H. Adams The problem of unphysical states in the theory of intermolecular interactions 1--23 S. Huzinaga and S. Katsuki and O. Matsuoka Effective Hamiltonian method for environmental effects . . . . . . . . . 25--39 Luis Seijo and Zoila Barandiarán Self-consistent embedded clusters: Building block equations for localized orthogonal orbitals . . . . . . . . . . 41--56 Ernest L. Mehler Self-consistent, nonorthogonal group function approximation: An ab initio approach for modelling interacting fragments and environmental effects . . 57--91 János G. Ángyán Common theoretical framework for quantum chemical solvent effect theories . . . . 93--137 O. Tapia Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistry . . . . . . . . . . . . . . 139--181 Stanislav Miertus and Vladimir Frecer Continuum models of environmental effects on molecular structure and mechanisms in chemistry and biology . . 183--204 Inge Ròeggen An energy decomposition analysis of intermolecular interactions . . . . . . 205--220 Aage E. Hansen and Thomas D. Bouman Chromophores in spectroscopy: Ab initio studies of localized descriptions of molecular electronic excitations . . . . 221--247 Andrea Peluso and Carlo Adamo and Giuseppe Del Re A theoretical analysis of excited state proton transfer in $3$-hydroxyflavone. Promoting effect of a low frequency bending mode . . . . . . . . . . . . . . 249--274 B. Silvi and V. Chandrasekharan and M. E. Alikhani and R. D. Etters Modelling light diatomics trapped in rare gas matrices: H$_2$, HD and D$_2$ in Ar, Kr and Xe . . . . . . . . . . . . 275--302 István László Embedding by pseudo atoms, and the topologically determined one-electronic energy levels . . . . . . . . . . . . . 303--311 Jenö Kürti and Péter R. Surján Embedded units in conjugated polymers 313--327 Gustav A. Arteca and Paul G. Mezey Configurational dependence of molecular shape . . . . . . . . . . . . . . . . . 329--371
Paul G. Mezey and Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . i--i R. Baraglia and R. Ferrini and D. Laforenza and R. Perego and A. Lagan\`a and O. Gervasi A massively parallel approach to the quasiclassical reactive scattering . . . 1--11 Maurice Kibler and Tidjani Négadi On quantum groups and their potential use in mathematical chemistry . . . . . 13--25 Paul G. Mezey Similarity analysis in two and three dimensions using lattice animals and polycubes . . . . . . . . . . . . . . . 27--45 Victor A. Nicholson and Gerald M. Maggiora An augmented ribbon model of protein structure . . . . . . . . . . . . . . . 47--63 Eugeny V. Babaev and Nikolai S. Zefirov Ring-transformation graphs and their application to degenerate heterocyclic rearrangements . . . . . . . . . . . . . 65--78 Teodor Silviu Balaban and Petru A. Filip and Ovidiu Ivanciuc Computer generation of acyclic graphs based on local vertex invariants and topological indices. Derived canonical labelling and coding of trees and alkanes . . . . . . . . . . . . . . . . 79--105 D. Bonchev and O. Mekenyan and V. Kamenska A topological approach to the modelling of polymer properties (The tempo method) 107--132 M. Djurasovi\'c and Z. Stipcevi\'c Combinatorial and noncommutative list-processing and associated graphs 133--144 Harald Gropp Configurations, regular graphs and chemical compounds . . . . . . . . . . . 145--153 Ovidiu Ivanciuc and Alexandru T. Balaban Nonisomorphic graphs with identical atomic counts of self-returning walks: Isocodal graphs . . . . . . . . . . . . 155--167 Ovidiu Ivanciuc and Alexandru T. Balaban Recurrence relationships for the computation of the number of Kekulé structures . . . . . . . . . . . . . . . 169--177 Albin Juri\'c and Mirko Gagro and Sonja Nikoli\'c and Nenad Trinajsti\'c Molecular topological index: An application in the QSAR study of toxicity of alcohols . . . . . . . . . . 179--186 E. C. Kirby Coding and enumeration of trees that can be laid upon a hexagon lattice . . . . . 187--197 D. J. Klein and X. Liu Theorems for carbon cages . . . . . . . 199--205 E. Keith Lloyd Marks of permutation groups and isomer enumeration . . . . . . . . . . . . . . 207--222 Zlatko Mihali\'c and Darko Veljan and Dragan Ami\'c and Sonja Nikoli\'c and Dejan Plavsi\'c and Nenad Trinajsti\'c The distance matrix in chemistry . . . . 223--258 M. V. Diudea and D. Horvath and I. E. Kacso and O. M. Minailiuc and B. Parv Molecular topology. VIII: Centricities in molecular graphs. The MOLCEN algorithm . . . . . . . . . . . . . . . 259--270 Sanja Sekusak and Aleksandar Sablji\'c Soil sorption and chemical topology . . 271--280 S. J. Cyvin and Fuji Zhang and J. Brunvoll Enumeration of perifusenes with one internal vertex: A complete mathematical solution . . . . . . . . . . . . . . . . 283--292 Fuji Zhang and Xiaofeng Guo The existence of Kekulé structures in helicenes and enumeration of concealed non--Kekuléan helicenes with $h \leq 13$ 293--309 M. Demiralp and N. A. Baykara and H. Taseli A basis set comparison in a variational scheme for the Yukawa potential . . . . 311--323 Eugene S. Kryachko and Eduardo V. Ludeña and Toshikatsu Koga Formulation of $N$- and $ \upsilon $-representable density functional theory. III: Excited states . . . . . . 325--339 F. P. Temme and J. P. Colpa Summary of $ S_n $ mapping properties of some lexical $p$-tuples, or wordlengths, over $ (M_1 - M_2)$ fields of Rota--Cayley algebra in generating Hilbert space $ {\rm SO}(3) \times S_n$ irreps of higher $ I_i$ identical spin clusters, $ [A]_n(S_n)$, for $ n \leq 7$ 341--352 V. Kvasnicka and J. Pospíchal An existence theorem for molecular graphs determined by a sequence of valence states . . . . . . . . . . . . . 353--364 J. P. Leroy and R. Wallace and H. Rabitz A strategy to derive new internal coordinates by partitioning the internal configuration space according to invariance properties . . . . . . . . . 365--404 László L. Stachó and Miklós I. Bán Mathematical foundation of a global strategy for searching reaction paths 405--421 Anonymous Erratum . . . . . . . . . . . . . . . . 423--423
Paul G. Mezey and Nenad Trinajsti\'c Editorial Foreword . . . . . . . . . . . i--i Francisco M. Fernández and Eduardo A. Castro Quasi-algebraic treatment of bound states of simple one-electron systems 1--8 R. Bruce King Chemical applications of topology and group theory. 26. The sextuple diamond--square--diamond rearrangement of the icosahedron through a cuboctahedron intermediate . . . . . . . 9--16 Keith F. Taylor and Shigeru Arimotol The functional calculus and a generalization of the Coulson--Rushbrooke pairing theorem . . 17--27 Jerzy Cioslowski and Stacey T. Mixon Exact topological $ \pi $-electron Hamiltonians from ab initio wavefunctions? . . . . . . . . . . . . . 29--36 Gustavo A. Arteca Small- and large-scale global shape features in macromolecular backbones . . 37--51 Victor Nicholson and John P. Neuzil The projection graph of the augmented ribbon model is unique . . . . . . . . . 53--58 Gary Chartrand and Héctor Hevia and Mark A. Johnson A representation of chemical transformations by labeled graphs . . . 59--80 D. J. Klein and M. Randi\'c Resistance distance . . . . . . . . . . 81--95 Kuo-Chen Chou Graphic rule for non-steady-state enzyme kinetics and protein folding kinetics 97--108 J. Brunvoll and B. N. Cyvin and S. J. Cyvin More about extremal animals . . . . . . 109--119 Shyi-Long Lee and Yeong-Nan Yeh On eigenvalues and eigenvectors of graphs . . . . . . . . . . . . . . . . . 121--135 D. Babi\'c Isospectral benzenoid graphs with an odd number of vertices . . . . . . . . . . . 137--146 Rong-si Chen and Xiao-feng Guo $k$-coverable coronoid systems . . . . . 147--162 Xiao-feng Guo and Fuji Zhang An efficient algorithm for generating all Kekulé patterns of a generalized benzenoid system . . . . . . . . . . . . 163--171 Shinsaku Fujita Enumeration of digraphs with a given automorphism group . . . . . . . . . . . 173--195 Ivan Gutman Extremal hexagonal chains . . . . . . . 197--210 Haruo Hosoya and Frank Harary On the matching properties of three fence graphs . . . . . . . . . . . . . . 211--218 Hongxing Zhang and K. Balasubramanian Moments and characteristic polynomials for square lattice graphs . . . . . . . 219--234 Dejan Plavsi\'c and Sonja Nikoli\'c and Nenad Trinajsti\'c and Zlatko Mihali\'c On the Harary index for the characterization of chemical graphs . . 235--250 Sonja Nikoli\'c and Nenad Trinajsti\'c and Zlatko Mihalid Molecular topological index: An extension to heterosystems . . . . . . . 251--264 Noriyuki Mizoguchi Graphs corresponding to reference polynomial or to circuit characteristic polynomial . . . . . . . . . . . . . . . 265--277 Ying-Duo Gao and Hitomi Kumazaki and Junko Terai and Kanako Chida and Haruo Hosoya Topological factors governing the HOMO--LUMO band gap of the density of states of periodic hydrocarbon polymer networks . . . . . . . . . . . . . . . . 279--308 Ovidiu Ivanciuc and Teodor-Silviu Balaban and Alexandru T. Balaban Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices . . . . . . . . . . . . . . . . 309--318 Oktay Sinanoglu Autocatalytic and other general networks for chemical mechanisms, pathways, and cycles: Their systematic and topological generation . . . . . . . . . . . . . . . 319--363 Paul G. Mezey Topological shape analysis of chain molecules: An application of the GSTE principle . . . . . . . . . . . . . . . 365--373
Paul G. Mezey and Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--vii Nicolas Rivier Entanglements in glass . . . . . . . . . 1--14 Michael F. Herman and Ping Tong Models for the dynamics of monodisperse polymer melts based on lateral chain motions . . . . . . . . . . . . . . . . 15--32 Giuseppe Chirico and Ulrike Kapp and Konstanin Klenin and Werner Kremer and Jörg Langowski Ten microseconds in the life of a superhelix . . . . . . . . . . . . . . . 33--43 G. Schill Thirty years of investigations in the field of catenanes, rotaxanes and knots 45--46 Enno Logemann Real molecules as models for mathematical chemistry . . . . . . . . . 47--51 Walter Littke and Enno Logemann Real molecules as models for mathematical chemistry . . . . . . . . . 53--57 Paul G. Mezey Dynamic shape analysis of molecules in restricted domains of a configuration space . . . . . . . . . . . . . . . . . 59--70 Peter L. Easthope Classifying the conformations of a chemical system using matrices of integers . . . . . . . . . . . . . . . . 73--94 Daniel A. Morales and Oswaldo Araujo On the search for the best correlation between graph theoretical invariants and physicochemical properties . . . . . . . 95--106 Ede Kapuy and Cornelia Kozmutza On the use of spatial symmetry in ab initio calculations. Transformation of the two-electron integrals from atomic orbital to localized molecular orbital basis . . . . . . . . . . . . . . . . . 107--113 Arturas K. Dubickas and A. A. Petraaskas Application of the linear free energy principle for derivation of nonlinear quantitative structure-activity relationships. A steady-state kinetic model . . . . . . . . . . . . . . . . . 115--132 M. Desainte-Catherine A honeycomb graph perfect matchings enumeration . . . . . . . . . . . . . . 133--143 Milan Kunz On topological and geometrical distance matrices . . . . . . . . . . . . . . . . 145--151 F. P. Temme On general forms for structure of some $ [n - 1, 1] \otimes [\lambda] L_{ n n } $ inner tensor products with $ 6 \leq n \leq 20 $, ($ 60$) for $n$ even, in the context of spin cluster problems of multiquantum NMR . . . . . . . . . . . . 153--165 Richard W. Freedman and Fred Gornick Further reflections on the one-dimensional packing problem . . . . 167--176 A. Tone and L. Lain and J. Millan Contraction algorithms for third-order reduced density matrices: Symmetric group approach . . . . . . . . . . . . . 177--189 George G. Hall Eigenvalue distributions in alternant hydrocarbons . . . . . . . . . . . . . . 191--203 Zbigniew Zimpel The metric properties of the reduced nuclear configuration space: Remarks . . 205--208 Kurt Mislow and Pietro Poggi-Corradini Shape space of achiral simplexes . . . . 209--211 I. Gutman and S. Markovi\'c Benzenoid graphs with equal maximum eigenvalues . . . . . . . . . . . . . . 213--215 Shigeru Arimoto and Mark Spivakovsky The Asymptotic Linearity Theorem for the study of additivity problems of the zero-point vibrational energy of hydrocarbons and the total pi-electron energy of alternant hydrocarbons . . . . 217--247 Shigeru Arimoto and Keith Taylor Aspects of form and general topology: Alpha Space Asymptotic Linearity Theorem and the spectral symmetry of alternants 249--264 Shigeru Arimoto and Keith Taylor Practical version of the Asymptotic Linearity Theorem with applications to the additivity problems of thermodynamic quantities . . . . . . . . . . . . . . . 265--272 Xiangzhu Li and Josef Paldus Unitary group tensor operator algebras for many-electron systems: II. One- and two-body matrix elements . . . . . . . . 273--316 G. Magela e Silva and L. A. C. Malbouisson and A. Naves de Brito and J. D. M. Vianna Functional analysis concepts and Hartree--Fock instability conditions . . 317--330 Ramon Carbó and Emili Besalú Nested summation symbols and perturbation theory . . . . . . . . . . 331--342 István Csorvássy and Lajos Tözsér and Levente Kárpáti and Gábor Náray-Szabó The molecular transform as a similarity measure . . . . . . . . . . . . . . . . 343--357 Edward C. Kirby and Ivan Gutman The branching graphs of polyhexes: Some elementary theorems, conjectures and open questions . . . . . . . . . . . . . 359--374
Paul G. Mezey and Nenad Trinajsti\'c Editorial foreword . . . . . . . . . . . vii--vii P. Csavinszky Attainable accuracy in the numerical integration of the Thomas--Fermi kinetic-energy functional using a modeled electron density . . . . . . . . 1--6 S. Flesia Lattice models for the collapse of branched polymers . . . . . . . . . . . 7--20 Ovidiu Ivanciuc and Teodor-Silviu Balaban and Alexandru T. Balaban Chemical graphs with degenerate topological indices based on information on distances . . . . . . . . . . . . . . 21--33 Davor Jureti\'c and Nenad Trinajstic and Bono Luci\'c Protein secondary structure conformations and associated hydrophobicity scales . . . . . . . . . 35--45 Shin'ichi Kinoshita On the three-fold irregular branched coverings of spatial four-valent graphs and its applications . . . . . . . . . . 47--55 Bruno Linder and Robert A. Kromhout A formulation of statistical mechanics of ordered systems . . . . . . . . . . . 57--70 Kevin W. McLaughlin and Craig M. Bertolucci Applications of generating functions to polymerization kinetics. 3. General procedure illustrated for propagation with monomer conversion . . . . . . . . 71--78 Paul G. Mezey New rules on potential surface topology and critical point search . . . . . . . 79--90 C. E. Soteros Lattice models of branched polymers with specified topologies . . . . . . . . . . 91--102 S. G. Whittington Statistical mechanics of three-dimensional vesicles . . . . . . . 103--110 K. Balasubramanian Generalization of de Bruijn's extension of Pólya's theorem to all characters . . 113--120 Yuan-Jie Ye The extended negative factor counting method for tridiagonal block matrices with cross links . . . . . . . . . . . . 121--139 Yuan-Jie Ye and János Ladik The application of the extended negative factor counting method to deal with the electronic energy levels of pig insulin 141--152 J. Brocas The dsd model in heptacoordinate stereochemistry: a comparison with experiment . . . . . . . . . . . . . . . 153--174 A. A. Dobrynin Degeneracy of some matrix graph invariants . . . . . . . . . . . . . . . 175--184 Oktay Sinanoglu Dyad algebra and multiplication of graphs. I. Directed graphs . . . . . . . 185--194 Oktay Sinanoglu Dyad algebra and multiplication of graphs. II. Undirected graphs . . . . . 195--205 Toshikatsu Koga Energy functional of the axial marginal densit in linear molecules . . . . . . . 207--217 J. M. García de la Vega and B. Miguel Analytic expressions for one-centre $p$-space integrals over Slater functions . . . . . . . . . . . . . . . 219--229 Shyi-Long Lee and Yeong-Nan Yeh Topological analysis of some special classes of graphs. II. Steps, ladders, cylinders . . . . . . . . . . . . . . . 231--241 Milan Randi\'c and Keneth J. Kopecky and Bernadette Baker Generalized Wheland polynomial for large graphs . . . . . . . . . . . . . . . . . 243--258 Wolfgang Quapp and Brenda P. Winnewisser What you thought you already knew about the bending motion of triatomic molecules . . . . . . . . . . . . . . . 259--285 Danail Bonchev and Alexandru T. Balaban Central vertices versus central rings in polycyclic systems . . . . . . . . . . . 287--304 Sherif El-Basil Kekulé structures as graph generators . . 305--318 S. M. Blinder Generalized Unsöld theorem and radial distribution function for hydrogenic orbitals . . . . . . . . . . . . . . . . 319--324 Xiangzhu Li and Josef Paldus Unitary group tensor operator algebras for many-electron systems. III. Matrix elements in $ {\rm U}(n_1 + n_2) \supset {\rm U}(n_1) \times {\rm U}(n_2) $ partitioned basis . . . . . . . . . . . 325--355 M. I. Kalinichenko and V. A. Trofitnov Macrokinetics of laser-induced chemical reactions in gases . . . . . . . . . . . 357--383 John S. Rutherford Generating functions for the cage isomers of the C$_{20 n}$ icosahedral fullerenes . . . . . . . . . . . . . . . 385--390 G. J. Bowden and M. J. Prandolini Analytical block-diagonalization of matrices using unit spherical tensors 391--403 Johan G. B. Beumee and Herschel Rabitz An application of minimax robust optimal control theory for selective vibrational excitation in molecules . . . . . . . . 405--425 Noham Weinberg and Kurt Mislow Distance functions as generators of chirality measures . . . . . . . . . . . 427--450 Zbigniew Zimpel A geometrical approach to the degree of chirality and asymmetry . . . . . . . . 451--465
Chengzi Liang and Kurt Mislow On amphicheiral knots . . . . . . . . . 1--34 Chengzhi Liang and Kurt Mislow A left-right classification of topologically chiral knots . . . . . . . 35--62 Helmar Nunes Moreira and Wang Yuquan Sufficient conditions for the Sal'nikov equation to have at least two limit cycles . . . . . . . . . . . . . . . . . 63--72 E. Keith Lloyd Counterexamples to Cyvin's conjecture 73--76 M. Butzlaff and W. Dahmen and S. Diekmann and A. Dress and E. Schmitt and E. von Kitzing A hierarchical approach to force field calculations through spline approximations . . . . . . . . . . . . . 77--92 Pierre Hansen and Maolin Zheng The Clar number of a benzenoid hydrocarbon and linear programming . . . 93--107 Alexander V. Mitin and Gerhard Hirsch Linear extrapolation in iterative methods . . . . . . . . . . . . . . . . 109--113 Marek Izydorek and Stawomir Rybicki and Marietta Kern A note on the existence of heteroclinic connecting orbits in the Belousov--Zhabotinskii system . . . . . 115--121 Akio Morita A simple approach leading to Kramers' turnover on the rate coefficient based on Brownian motion with weak colored dichotomous random force . . . . . . . . 123--130 F. M. Fernández and J. F. Ogilvie Analytic matrix elements of the dipole moment and Herman--Wallis coefficients 131--142 Humberto Terrones Curved graphite and its mathematical transformations . . . . . . . . . . . . 143--156 H. Terrones and A. L. Mackay The characterisation of coordination polyhedra by invariants . . . . . . . . 157--181 H. Terrones and A. L. Mackay Negatively curved graphite and triply periodic minimal surfaces . . . . . . . 183--195 G. Gilat On quantifying chirality --- Obstacles and problems towards unification . . . . 197--205 Anonymous 8th International Congress of Quantum Chemistry . . . . . . . . . . . . . . . 206--206 Ryszard J. Wawak and Kenneth D. Gibson and Harold A. Scheraga Gradient discontinuities in calculations involving molecular surface area . . . . 207--232 John Avery Fock transforms in reciprocal-space quantum theory . . . . . . . . . . . . . 233--244 Chengzhi Liang and Kurt Mislow Classification of topologically chiral molecules . . . . . . . . . . . . . . . 245--260 P. E. John and R. B. Malllon An algorithmic approach to the number of spanning trees in Buckminsterfullerene 261--271 Hengtai Yu and André Bandrauk and Vijay Sonnad Application of the finite element method to time-dependent quantum mechanics: I. H and He in a laser field . . . . . . . 273--286 Hengtai Yu and André D. Bandrauk and Vijay Sonnad Application of the finite element method to time-dependent quantum mechanics: II. H$_2^+$ in a laser field . . . . . . . . 287--301 P. Cassam-Chena\"\i Variational spaces of electronic calculations in quantum chemistry . . . 303--321 Kyozaburo Takeda Electronic structure of random copolymers . . . . . . . . . . . . . . . 323--337 Michael L. Connolly Adjoint join volumes . . . . . . . . . . 339--352 W. Glunt and T. L. Hayden and C. Wells and J. G. Shelling and D. J. Ward Applications of weighting and chirality strategies for distance geometry algorithms to an enterotoxin peptide analog . . . . . . . . . . . . . . . . . 353--366 S. J. Ashby and G. J. Bowden and M. J. Prandolini Irreducible half-integer rank unit spherical tensors . . . . . . . . . . . 367--387 J. Brocas The reaction graph of the Cope rearrangement in bullvalene . . . . . . 389--395 Emili Besalú and Ramon Carbó Generalized Rayleigh--Schrödinger perturbation theory in matrix form . . . 397--406 Zlatko Mihali\'c and Darko Babi\'c and Nenad Trinajsti\'c Benzenoid graphs with equal maximum eigenvalues . . . . . . . . . . . . . . 407--407 S. J. Cyvin Generalization of extremal animals once again . . . . . . . . . . . . . . . . . 409--410
G. J. Bowden and M. J. Prandolini Complete solution for two coupled spin-$ 1 / 2 $ nuclei evolving under chemical shift and dipolar interaction . . . . . 1--7 S. Pfalzner and H. Lehmann and N. H. March Bound-State Plus Continuum Electron-Densities, and Slater Sum, in a Bare Coulomb Field . . . . . . . . . . . 9--18 Julio Marañón Path integral's formulation of the molecular solvent effects . . . . . . . 19--26 Chengzhi Liang and Kurt Mislow On Borromean links . . . . . . . . . . . 27--35 G. Gilat and Y. Gordon Geometric properties of chiral bodies 37--48 Akio Morita Diffusion processes with inertial effects and with boundary conditions --- A solution to the Wang and Uhlenbeck problem . . . . . . . . . . . . . . . . 49--60 Mihaly Mezei and Katalin Bencsáth Long-range contribution to inverse-distance power and Morse energy and pressure terms of a molecular liquid, tested on benzene . . . . . . . 61--71 Ivan Gutman Rectifying a misbelief: Frank Harary's role in the discovery of the coefficient-theorem in chemical graph theory . . . . . . . . . . . . . . . . . 73--78 Edwin S. Campbell Positive and negative domains of vertex-angle space for three-body contributions of several lower order dispersion multipoles . . . . . . . . . 79--92 Shigeru Arimoto and Paul G. Mezey Symmorphy transformations and operators in the repeat space $ X_r (q) $ for additivity problems . . . . . . . . . . 93--114 J. A. Leach and J. H. Merkin and S. K. Scott Oscillations and waves in the Belousov--Zhabotinskii reaction in a finite medium . . . . . . . . . . . . . 115--124 Jye-Chan Chen and Yu-Chuan Yang and Hsi-Wei Jia and Tieh-Sheng Lee Information theoretical analysis of the hydrogen atom . . . . . . . . . . . . . 125--136 Josep Planelles and Pascual Viciano Reduced Hamiltonians. I: Spin-adapted and spin-nonadapted reduced Hamiltonians 137--148 Pascual Viciano and Josep Planelles Reduced Hamiltonians. II: The size-consistency of reduced Hamiltonians defined in model spaces . . . . . . . . 149--157 P. Bracken Small $ \beta $ expansion for infinite chain limit of one dimensional Hubbard model . . . . . . . . . . . . . . . . . 159--165 N. A. Baykara and Metin Demiralp An auto-coherent variational scheme for Yukawa potential . . . . . . . . . . . . 167--183 Metin Demiralp and Herschel Rabitz Optimal control of classical molecular dynamics: A perturbation formulation and the existence of multiple solutions . . 185--209 Mehmet Simek and Zeynel Yalçin Generalized Pöschl--Teller potential . . 211--215 S. Roszak and K. Balasubramanian Unresolved mathematical problems in the representation of potential energy surfaces by many-body potentials . . . . 217--220 Hideyuki Narumi and Hideaki Kita and Haruo Hosoya An expression for the perfect matching number of cubic $ 2 \times m \times n $ lattices and their asymptotic values . . 221--228 I. Gutman and I. Fishtik and N. Nagypál An identity in chemical thermodynamics 229--244 Remi Chauvin Chemical algebra. I: Fuzzy subgroups . . 245--256 Remi Chauvin Chemical algebra. II: Discriminating pairing products . . . . . . . . . . . . 257--268 Remi Chauvin Chemical algebra III: Thermochemical approach to completely G-invariant distances . . . . . . . . . . . . . . . 269--283 Remi Chauvin Chemical algebra. IV: ``Length'' of transformation pathways between skeletal analogs . . . . . . . . . . . . . . . . 285--308 A. M. Elabsy and P. Csavinszky Effect of nonparabolicity of the GaAs conduction band on the binding energy of a hydrogenic donor in a GaAs/Ga$_{1 - x}$Al$_x$As quantum dot . . . . . . . . 309--313 Steve Leicester and John Finney and Robert Bywater A quantitative representation of molecular surface shape. I: Theory and development of the method . . . . . . . 315--341 Steve Leicester and John Finney and Robert Bywater A quantitative representation of molecular surface shape. II: Protein classification using Fourier shape descriptors and classical scaling . . . 343--365 M. Belger Principal vectors of crystallographic groups and applications . . . . . . . . 367--388 Anonymous An algorithmic approach to the number of spanning trees in Buckminsterfullerene 389--390
Thomas Wilhelm and Reinhart Heinrich Smallest chemical reaction system with Hopf bifurcation . . . . . . . . . . . . 1--14 Pierre Hansen and Maolin Zheng Hamiltonian circuits, Hamiltonian paths and branching graphs of benzenoid systems . . . . . . . . . . . . . . . . 15--33 Noham Weinberg and Kurt Mislow A unification of chirality measures . . 35--53 F. M. C. Vieira and P. M. Bisch Complete set of Hopf bifurcation in an autocatalytic ring network . . . . . . . 55--67 Jan Duda and Janina Milewska-Duda A theoretical model for evaluation of configurational entropy of mixing with respect to shape and size of particles 69--109 Jan Cz. Dobrowolski and Michal H. Jamróz Background elimination in three-dimensional spectroscopy using the intensian method . . . . . . . . . . . . 111--121
D. J. Needham and J. H. Merkin The effects of coupling on chemical wave propagation in quadratic and cubic autocatalysis with decay . . . . . . . . 123--137 Andreas Müller and Heinz Kleindienst Error bounds for the nonrelativistic electronic ground state energy of molecular hydrogen . . . . . . . . . . . 139--166 András Aszódi and William R. Taylor Estimating polypeptide $ \alpha $-carbon distances from multiple sequence alignments . . . . . . . . . . . . . . . 167--184 Paul G. Mezey Rules on chiral and achiral molecular transformations . . . . . . . . . . . . 185--202 P. Duane Walker and Paul G. Mezey A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods . . . . 203--234 Remi Chauvin Chemical algebra. V: $G$-weighted distance extensions and metrics . . . . 235--246 Remi Chauvin Chemical algebra. VI: $G$-weighted metrics of non-compact groups: Group of translations in the Euclidean space . . 247--264 Remi Chauvin Chemical algebra. VII: Improper $G$-weighted metrics of non-compact groups: Lorentz group in the Minkowski space . . . . . . . . . . . . . . . . . 265--283 G. Póta and G. Stedman An uncommon form of multistationarity in a realistic kinetic model . . . . . . . 285--289 S. J. Cyvin Algebraic solution for the numbers of staggered conformers of alkanes . . . . 291--293
Jiabo Li New algorithm for nonorthogonal ab initio valence bond calculations II: Subgraph-driven method . . . . . . . . . 295--321 A. Korobov Heterogeneous chemical kinetics: A two-dimensional insight into sigmoid $ \alpha - t $ curve . . . . . . . . . . . 323--333 Tejwant Singh and Rajinder Pal Singh and Jatinder Dutt Mass transport to tubular electrodes . . 335--346 G. Magela e Silva and L. A. C. Malbouisson and J. D. M. Vianna Functional analysis concepts and Hartree--Fock instability conditions II: An analysis of the eight classes of solutions . . . . . . . . . . . . . . . 347--355 J. H. Merkin and M. A. Sadiq Reaction-diffusion travelling waves in the acidic nitrate--ferroin reaction . . 357--375 László L. Stachó and Miklós I. Bán Theoretical implications involved in the DDRP method . . . . . . . . . . . . . . 377--393 Pancracio Palting and Shan Tao Lai and Manzheng Fu A general expression for matrix elements of reciprocal powers of the displacement coordinate $q$ in the harmonic oscillator basis . . . . . . . . . . . . 395--399 Ariel Fernández Towards an action principle governing biopolymer folding in vitro . . . . . . 401--410
Chengzhi Liang and Kurt Mislow Topological chirality and achirality of links . . . . . . . . . . . . . . . . . 1--24 Frank Guarnieri Theory and algorithms for mixed Monte Carlo-stochastic dynamics simulations 25--35 Ramon Carbó and Emili Besalú Definition and quantum chemical applications of nested summation symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation 37--72 I. Gutman and I. Nagypál and I. Fishtik General therodynamic identities for sensitivity coefficients . . . . . . . . 73--82 Stanislav Jendrol' and Peter J. Owens Longest cycles in generalized Buckminsterfullerene graphs . . . . . . 83--90 F. P. Temme On mixed vs. exclusively-bosonic $ \left \{ {\left [\tilde \lambda \right] \colon p \leq 2^2 } \right \} ({\rm SU2} \times S_n) $ irrep sets over $ \left \{ \tilde {\mathbb {H}}_v \right \} $ carrier subspaces, in the structure of $ ({\rm SU2} \times S_n \otimes ({\rm SU2} \times S_n)^+) $-derived Liouville space of NMR spin dynamics . . . . . . . . . . 91--95 Anonymous Erratum . . . . . . . . . . . . . . . . 97--98
David P. White and P. G. L. Leach and Neil J. Coville Solid angles 5. Chiral molecules and the case of face selectivity . . . . . . . . 99--114 Gordon G. Cash A fast computer algorithm for finding the permanent of adjacency matrices . . 115--119 Myriam M. S. de Giambiagi and Mario Giambiagi and André Ricardo Fonseca About a certain dynamical system in molecular configuration space . . . . . 121--132 Paul G. Mezey Rules on chiral and achiral molecular transformations. II . . . . . . . . . . 133--139 Paul G. Mezey Macromolecular density matrices and electron densities with adjustable nuclear geometries . . . . . . . . . . . 141--168 Shigeru Arimoto and Mark Spivakovsky and Keith F. Taylor Notes on the Asymptotic Linearity Theorems . . . . . . . . . . . . . . . . 169--177 S. V. Bespalova and K. B. Tolpygo On the problem of joint motion of interacting quantum and classical systems in the process of excitation transfer in a quantum subsystem . . . . 179--195 Francisco M. Fernández Energy of a perturbed rigid rotor . . . 197--208 Yves G. Smeyers and Maria Villa and Elba Ortiz The non-rigid group for wagging and torsion modes in methvlamine . . . . . . 209--216 P. Bracken and J. Cízek Analytic calculation of second-order perturbatior energy for the one-dimensional Hubbard model in the Hückel limit . . . . . . . . . . . . . . 217--235 R. Carbó and E. Besalú and Ll. Amat and X. Fradera Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR) . . . . . . . . . . . . . . . . . 237--246 Anton Amann Structure, dynamics and spectroscopy of single molecules: A challenge to quantum mechanics . . . . . . . . . . . . . . . 247--308 J. Morales and G. Arreaga and J. J. Peña and V. Gaftoi and G. Ovando Kratzer potential algebraic representation and matrix elements recurrence formulae . . . . . . . . . . 309--320 D. J. Klein Similarity and dissimilarity in posets 321--348 N. Aquino Asymptotic series for the quantum quartic anharmonic oscillator . . . . . 349--357
M. L. Ellzey, Jr. Elements of irreducible tensorial matrices generated by finite groups with applications to ligand field Hamiltonians . . . . . . . . . . . . . . 1--13 J. H. Merkin and A. J. Poole and S. K. Scott and J. D. B. Smith and B. W. Thompson Analysis of the bromate-ferroin clock reaction . . . . . . . . . . . . . . . . 15--32 Lionello Pogliani and Giuseppe Ranieri and Luigi Coppola The geometry of thermodynamic potentials 33--41 S. M. Blinder Canonical partition function for the hydrogen atom in curved space . . . . . 43--46 R. Carbó and E. Besalú and Ll. Amat and X. Fradera On quantum molecular similarity measures (QMSM) and indices (QMSI) . . . . . . . 47--56 P. Bracken Numerical techniques for investigating an excited state of the anisotropic Heisenberg model . . . . . . . . . . . . 57--74 M. R. M. Witwit The energy levels for a symmetric and nonsymmetric double-well potential in a two-dimensional system using the Hill determinant approach . . . . . . . . . . 75--86 Kim K. Baldridge Parallel implementation of semiempirical quantum methods for the Intel platforms 87--109
Thomas Wilhelm and Reinhart Heinrich Mathematical analysis of the smallest chemical reaction system with Hopf bifurcation . . . . . . . . . . . . . . 111--130 Shan-Tao Lai and P. Palting and Ying-Nan Chiu On the closed form of Wigner rotation matrix elements . . . . . . . . . . . . 131--145 Remi Chauvin Entropy in dissimilarity and chirality measures . . . . . . . . . . . . . . . . 147--174 Sara M. T. de la Selva and Eduardo Piña and L. S. Garcia-Colin On the simple Michaelis--Menten mechanism for chemical reactions . . . . 175--191 I. Gutman and I. Nagypál Mathematical foundation of the Hessian response equilibrium concept . . . . . . 193--203 Miloslav Znojil Jacobi polynomials and bound states . . 205--213 Paul G. Mezey Rules on chiral and achiral molecular transformations. II . . . . . . . . . . 215--215
Paul Bracken The quantum group $ {\rm SU}_q(2) $, quasitriangularity, and application to the $q$-rotator model . . . . . . . . . 217--230 Jun-ichi Aihara and Tsuguhiro Tamaribuchi Non-superaromatic reference for carbon nanotube as a quasi-one-dimensional $ \pi $-bonding model for graphite . . . . 231--239 Chengzhi Liang and Corinne Cerf and Kurt Mislow Specification of chirality for links and knots . . . . . . . . . . . . . . . . . 241--263 Robert Ponec and Gleb Yuzhakov and Jaroslav Pecka Similarity approach to chemical reactivity. Theoretical justification of the Hammond postulate . . . . . . . . . 265--270 J. H. Merkin and A. J. Poole and S. K. Scott Chemical front initiation and propagation in the bromate-ferroin reaction . . . . . . . . . . . . . . . . 271--287 John Avery and Frank Antonsen Representation of cusps in a hyperspherical basis set . . . . . . . . 289--300 Peter L. Simon and Henrik Farkas Geometric theory of trigger waves --- A dynamical system approach . . . . . . . 301--315 Li Ming and Chen Wenjian The effect of Fe-doping on superconductivity of YBa$_2$Cu$_3$O$_y$ 317--329 Hernán Cendra and Ariel Fernández and Walter Reartes A geometric framework for polymer folding . . . . . . . . . . . . . . . . 331--336 Metin Demiralp and Herschel Rabitz Upper and lower bounds on the control field and the quality of achieved optimally controlled quantum molecular motion . . . . . . . . . . . . . . . . . 337--352 G. J. Bowden and T. Heseltine Some analytical results for ABC, ABCD, and XBCD coupled spin $ 1 / 2 $ systems. I . . . . . . . . . . . . . . . . . . . 353--364 G. J. Bowden and T. Heseltine and M. J. Prandolini Some analytical results for ABC, ABCD, and XBCD coupled spin $ 1 / 2 $ systems. II . . . . . . . . . . . . . . . . . . . 365--374 Milan Randi\'c Molecular bonding profiles . . . . . . . 375--392 István Kolossváry Information theory and electron density 393--399 Lawrence S. Bartell On the limiting radial distribution function for hydrogenic orbitals . . . . 401--403
Peter F. Stadler Landscapes and their correlation functions . . . . . . . . . . . . . . . 1--45 Raimund J. Ober and E. Sally Ward A system theoretic formulation of NMR experiments . . . . . . . . . . . . . . 47--65 Hideyuki Narumi and Hideaki Kita and Haruo Hosoya Expressions for the perfect matching numbers of cubic $ l \times m \times n $ lattices and their asymptotic values . . 67--77 Milan Randi\'c and Daniel A. Morales and Oswaldo Araujo Higher-order Fibonacci numbers . . . . . 79--94 Ariel Fernández and Gustavo Appignanesi An action principle for biopolymer folding in vitro: A new perspective on the design of expeditiously-folded RNA molecules . . . . . . . . . . . . . . . 95--116 D. K. Hoffman and T. L. Marchioro II and Mark Arnold and Youhong Huang and Wei Zhu and Donald J. Kouri Variational derivation and extensions of distributed approximating functionals 117--140 Eduardo Hollauer The permutational symmetry in matrix multiplications . . . . . . . . . . . . 141--149 A. Molina and J. González and C. Serna and F. Balibrea Application of the superposition principle to the study of multistep electrode processes and systems with several components in chronopotentiometry with programmed current. Part I . . . . . . . . . . . . 151--167 A. Molina and J. González and C. Serna and L. Camacho Application of the superposition principle to the study of a charge transfer reaction in cyclic chronopotentiometry. Part II . . . . . . 169--181 A. Jyoti and P. Chen and A. W. Neumann Invariance of free energy against a shift of the dividing surface of arbitrary geometry . . . . . . . . . . . 183--192 Lionello Pogliani and Mário N. Berberan-Santos and José M. G. Martinho Matrix and convolution methods in chemical kinetics . . . . . . . . . . . 193--210 Jianji Wang and Shiming Cao and Ying Li An algebraic solution for the numbers of staggered conformers of alkanes . . . . 211--212
M. A. Sadiq and J. H. Merkin Travelling waves in an open cubic autocatalytic system . . . . . . . . . . 213--233 H. Taseli An alternative series solution to the isotropic quartic oscillator in $N$ dimensions . . . . . . . . . . . . . . . 235--245 Ramon Carbó-Dorca and Emili Besalú Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices . . . . . . . . . . . . . . 247--261 Ramon Carbó-Dorca and Emili Besalú A procedure to obtain an accurate approximation to a full CI wavefunction 263--271 M. R. M. Witwit Application of the Hill determinant approach to several forms of potentials in two- and three-dimensional quantum systems . . . . . . . . . . . . . . . . 273--283 G. J. Bowden and T. Heseltine and M. J. Prandolini Some analytical results for spin $ 1 / 2 $ spin systems. III: The benzene ring 285--299 Robert Ponec and Gleb Yuzhakov and Jaroslav Pecka Similarity approach to chemical reactivity. Torquoselectivity in pericyclic reactions . . . . . . . . . . 301--310 F. P. Temme Determinable partitional modelling of Cayleyan $ {\rm SU}(m \leq n / 2) \times S_n \downarrow \mathcal {G}N M R $ spin symmetries of isotopomeric cage-clusters: Specific $ S_n \geq 12 \supset \ldots {} \supset D_3 $ group chains, for $ S_n $-modules in high-$n$ weak-branching limit . . . . . . . . . . 311--329 Pavel Soldán Extended molecular symmetry groups . . . 331--349 Kathleen Kuhler and Mark R. Hoffmann A nondiagonal quasidegenerate fourth-order perturbation theory . . . . 351--364 Ilie Fishtik and Dan Geanâ and Ivan Gutman and István Nagypál Joule--Thomson coefficient in systems with multiple chemical equilibria . . . 365--384 R. Cruz and G. Rojas and M. Quintero and N. López Cluster analysis from molecular similarity matrices using a non-linear neural network . . . . . . . . . . . . . 385--394 B. Jayaram On the acceptance ratio in Monte Carlo computer simulations . . . . . . . . . . 395--397
M. Defranceschi and C. Le Bris Computing a molecule: A mathematical viewpoint . . . . . . . . . . . . . . . 1--30 Pancracio Palting and Shan Tao Lai and Ying Nan Chiu and Jorge Ricardo Letelier Harmonic oscillator tensors. III: Efficient algorithms for evaluating matrix elements of vibrational operators 31--49 Piotr Piecuch and Josef Paldus The convergence of energy expansions for molecules in electrostatic fields: A linear-response coupled-cluster study 51--70 Lemont B. Kier and Chao-Kun Cheng A cellular automata model of the soluble state . . . . . . . . . . . . . . . . . 71--81 Thierry Huillet and Bernard Jeannet A combinatorial approach to branched polymers' statistics . . . . . . . . . . 83--101 Tapon Roy Calibrated nonparametric confidence sets 103--109 Ufuk Taneri On the bifurcation analysis of a three-dimensional non-autonomous model of molecular systems . . . . . . . . . . 111--113
Gary G. Hoffman The rotational partition function for linear molecules . . . . . . . . . . . . 115--129 J. P. S. Farinha and J. M. G. Martinho and Lionello Pogliani Non-linear least-squares and chemical kinetics. An improved method to analyse monomer-excimer decay data . . . . . . . 131--139 Thomas Wieland Combinatorics of combinatorial chemistry 141--157 Jing-Yao Liu and Chia-Chung Sun and Xu-Ri Huang and Ze-Sheng Li On geminals and symplectic bases in quantum chemistry . . . . . . . . . . . 159--182 M. M. Panja and B. Talukdar Geometric phase from a combined evolution-operator-invariant technique 183--192 J. Brunvoll and S. J. Cyvin and B. N. Cyvin Enumeration of tree-like octagonal systems . . . . . . . . . . . . . . . . 193--196 Alan L. Mackay On the regular heptagon . . . . . . . . 197--209 J. M. García de la Vega and B. Miguel and G. Ramírez Two-center $p$-space integrals: diatomic molecular moments . . . . . . . . . . . 211--222
Igor Najfeld and Timothy F. Havel Embedding with a rigid substructure . . 223--260 D. J. Klein and N. H. March and A. K. Theophilou Form of spinless first- and second-order density matrices in atoms and molecules, derived from eigenfunctions of $ S^2 $ and $ S_z $ . . . . . . . . . . . . . . 261--272 J. Morales and J. J. Peña and G. Ovando and V. Gaftoi Algebraic approach to closed formulation of Kratzer potential integrals . . . . . 273--283 John Avery Many-particle Sturmians . . . . . . . . 285--304 A. B. Finlayson and J. H. Merkin Travelling waves in an open quadratic autocatalytic chemical system . . . . . 305--321 Robert Ponec Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes . . . . . . 323--333 Francis Temme Book Review: \booktitleGroup Theory and Physics by S. Sternberg; published by Cambridge University Press . . . . . . . 335--337
J.-J. Max and A. F. Antippa and C. Chapados Boundary effects in the hexagonal packing of rod-like molecules inside a right circular cylindrical domain. I. The case of right circular spherocylindrical molecules . . . . . . 339--358 T. E. Simos Eighth order methods with minimal phase-lag for accurate computations for the elastic scattering phase-shift problem . . . . . . . . . . . . . . . . 359--372 F. P. Temme Some conjectures on $ S_n $-derived nuclear permutational (or NMR) spin encodings . . . . . . . . . . . . . . . 373--384 Marc R. Roussel Forced-convergence iterative schemes for the approximation of invariant manifolds 385--393 Emili Besalú and Ramon Carbó-Dorca An iterative method to solve the algebraic eigenvalue problem . . . . . . 395--412 A. Sobaszek and L. Adamowicz The influence of the transmission coefficient of the boundary on the diffusion in a solid surrounded by vacuum . . . . . . . . . . . . . . . . . 413--434
Raimund J. Ober and E. Sally Ward On the class of attainable multidimensional NMR spectra . . . . . . 1--10 M. R. M. Witwit Inner product perturbation theory: Energy levels of double-well potentials for two-dimensional quantum systems by expanding the potential functions around their minima . . . . . . . . . . . . . . 11--23 David Reynolds and Anthony J. Mulholland and Jagannathan Gomatam Calculation of chemical and phase equilibria via simulated annealing . . . 25--37 L. Szili and J. Tóth On the origin of Turing instability . . 39--53 Liu Jingjiang and Liu Fengying and Wang Yi Modified rotation transformation method for the calculation of repulsion integrals . . . . . . . . . . . . . . . 55--84 Emili Besalú and Ramon Carbó-Dorca Rayleigh--Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion . . . . . . . . . 85--95 Antonio de Pádua and J. A. de Miranda-Neto and Isaac M. Xavier, Jr. and Fernando Moraes On the geometry and conformation of starburst dendrimers . . . . . . . . . . 97--106
P. G. Logrado and J. D. M. Vianna Partitioning technique procedure revisited: Formalism and first application to atomic problems . . . . . 107--116 M. E. Brewster and George I. Fann and Zhiyun Yang Wavelets for electronic structure calculations . . . . . . . . . . . . . . 117--142 Ramon Carbó-Dorca Fuzzy sets and Boolean tagged sets . . . 143--147 Manuel Aguirre Téllez The multiplicative product $ (\delta (x_0 - \left | x \right |) / \left | x \right |^{(n - 2) / 2})(\delta (x_0 + \left | x \right |) / \left | x \right |^{(n - 2) / 2}) $ . . . . . . . . . . . 149--160 Adam Gadomski Description of the kinetics of a model tribopolymerization process . . . . . . 161--183 Michel Petitjean About second kind continuous chirality measures. 1. Planar sets . . . . . . . . 185--201 Boris N. Plakhutin Coupling coefficients ``symmetry dilemma'' in the restricted open-shell Hartree--Fock method . . . . . . . . . . 203--233 Michel Rérat and Michel Gélize and Daniel Liotard Topology of potential hypersurfaces of two, three and four dipoles interacting at long distances . . . . . . . . . . . 235--247 Britt Friis-Jensen and David L. Cooper and Sten Rettrup Normalization of projected spin eigenfunctions . . . . . . . . . . . . . 249--254 Daniel A. Morales A proof of the equivalence of two formulas for the matrix elements of the Morse potential . . . . . . . . . . . . 255--257
Paul G. Mezey Editorial foreword . . . . . . . . . . . 1--1 R. G. Woolley Is there a quantum definition of a molecule? . . . . . . . . . . . . . . . 3--12 Yariv Pinto and Yair Salomon and David Avnir Properties and classification of enantiomerization pathways . . . . . . . 13--29 Erica Flapan Topological rubber gloves . . . . . . . 31--49 Neil L. Allan and David L. Cooper Quantum molecular similarity via momentum-space indices . . . . . . . . . 51--60 P. Cassam-Chena\"\i A mathematical definition of molecular structure --- open problem . . . . . . . 61--63 Paul G. Mezey Generalized chirality and symmetry deficiency . . . . . . . . . . . . . . . 65--84 Robert Ponec Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities 85--103 Thorstein Thorsteinsson and David L. Cooper Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB . . . . . . . 105--106 Jacek Karwowski Symmetric-group-based methods in quantum chemistry . . . . . . . . . . . . . . . 127--149 E. C. Kirby and Tomaz Pisanski Aspects of topology, genus and isomerism in closed $3$-valent networks . . . . . 151--167 Haruo Hosoya Pascal's triangle, non-adjacent numbers, and $D$-dimensional atomic orbitals . . 169--178 D. J. Klein and H.-Y. Zhu Distances and volumina for graphs . . . 179--195 R. B. King Some aspects of the symmetry and topology of possible carbon allotrope structures . . . . . . . . . . . . . . . 197--227 Juan J. Perez and Marta Filizola and Maria Cariten\`\i-Farina A general procedure for building the transmembrane domains of G-protein coupled receptors . . . . . . . . . . . 229--238 D. Vives and J. Armero and A. Martí and L. Ramírez-Piscina and J. Casademunt and J. M. Sancho and F. Sagués Propagating fronts in reaction-diffusion systems . . . . . . . . . . . . . . . . 239--260
David B. Redmond and Charles M. Quinn and Patrick W. Fowler A symmetrized Hückel analysis of carbon cages of $ I_h $ point group symmetry 263--276 A. Molina and J. González and M. López-Tenés Application of the superposition principle to the study of CEC, CE, EC and catalytic mechanisms in cyclic chronopotentiometry. Part III . . . . . 277--296 Tejwant Singh and Rajinder Pal Singh and Jatinder Dutt Mass transfer to tubular electrodes. Part 2: CE process . . . . . . . . . . . 297--308 Eric Canc\`es and Benedetta Mennucci New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals . . 309--326 David Robert and Ramon Carbó-Dorca On the extension of quantum similarity to atomic nuclei: Nuclear quantum similarity . . . . . . . . . . . . . . . 327--351 Ramon Carbó-Dorca Tagged sets, convex sets and quantum similarity measures . . . . . . . . . . 353--364 Ramon Carbó-Dorca On the statistical interpretation of density functions: Atomic shell approximation, convex sets, discrete quantum chemical molecular representations, diagonal vector spaces and related problems . . . . . . . . . . 365--375 David C. Whitley Van der Waals surface graphs and molecular shape . . . . . . . . . . . . 377--397 Mario Piris Analytic gradients in the improved BCS method . . . . . . . . . . . . . . . . . 399--404 C. Sarasola and J. M. Elorza and J. M. Ugalde Closed-form analytical solutions for the calculation of the moments of the molecular electron density . . . . . . . 405--414 Tibor Tarnai Note on packings in Grassmannian space $ G(3, 1) $ . . . . . . . . . . . . . . . 415--419 Ching-Wan Lam A mathematical relationship between the number of isomers of alkenes and alkynes: a result established from the enumeration of isomers of alkenes from alkyl biradicals . . . . . . . . . . . . 421--428 Patrick Le Guennec On the concept of chirality . . . . . . 429--439
Gyula Farkas Local controllability of reactions . . . 1--14 Gyula Farkas On local observability of chemical systems . . . . . . . . . . . . . . . . 15--22 T. E. Simos Some embedded modified Runge--Kutta methods for the numerical solution of some specific Schrödinger equations . . . 23--37 H. Hornburger and Geerd H. F. Diercksen Derivation of closed analytical expressions for Rosen--Morse Franck--Condon factors . . . . . . . . . 39--60 John Knopfmacher Asymptotic isomer enumeration in chemistry . . . . . . . . . . . . . . . 61--69 P. Grimaldi Global methods in classical mechanics. The Euler--Lagrange equation . . . . . . 71--78 A. F. Antippa and J.-J. Max and C. Chapados Boundary effects in the hexagonal packing of rod-like molecules inside a right circular cylindrical domain. II: The case of inclined spherocylindrical molecules . . . . . . . . . . . . . . . 79--108 Krystyna T. Bali\'nska and Graham R. Brightwell and Louis V. Quintas Graphs whose vertices are graphs with bounded degree: Distance problems . . . 109--121 Shan-Tao Lai and Pancracio Palting and Ying-Nan Chiu and Harris J. Silverstone On the summations involving Wigner rotation matrix elements . . . . . . . . 123--132 F. P. Temme Multicolour models of natural embedding for $ {\rm SU}(2 \geq m \geq 4) \times {\rm S}_{10} \downarrow D_5 $ NMR spin symmetry: Determinacy of nuclear spin weights for $ (1, 12)$-car$^{-11}$ B-boranes . . . . . . . . . . . . . . . 133--142 F. P. Temme $n$ Body democratic recoupling and role of Schur Fn. products on $ S_n$, a NMR dual-group view pertinent to coherence-transfer . . . . . . . . . . . 143--153 Visnja Simek and Tomislav P. Zivkovi\'c Ground-state properties of benzenoid hydrocarbons by simple bond orbital resonance theory approach . . . . . . . 155--168 John Avery A formula for angular and hyperangular integration . . . . . . . . . . . . . . 169--174 John Avery and Frank Antonsen Relativistic Sturmian basis functions 175--185 Thierry Huillet Statistics of aggregates . . . . . . . . 187--221 William D. Harris On electrostatic chiral discrimination 223--231 M. Belén Ruiz A partially projected wave function for radicals . . . . . . . . . . . . . . . . 233--248 M. R. M. Witwit Application of the inner product technique to double-well potentials in three-dimensional quantum systems by expanding the potential functions around their minima . . . . . . . . . . . . . . 249--259 A. Korobov Geometrical probabilities in heterogeneous kinetics: 60 years of side by side development . . . . . . . . . . 261--290
Ki Leung and Bernie D. Shizgal and Heli Chen The Quadrature Discretization Method (QDM) in comparison with other numerical methods of solution of the Fokker--Planck equation for electron thermalization . . . . . . . . . . . . . 291--319 Heli Chen and Bernie D. Shizgal The Quadrature Discretization Method (QDM) in the solution of the Schrödinger equation . . . . . . . . . . . . . . . . 321--343 Milan Randi\'c On structural ordering and branching of acyclic saturated hydrocarbons . . . . . 345--358 Tomislav Dosli\'c On lower bounds of number of perfect matchings in fullerene graphs . . . . . 359--364 Dieter Erle A boundedness theorem with application to oscillation of autocatalytic chemical reactions . . . . . . . . . . . . . . . 365--378 Erica Flapan and Brian Forcum Intrinsic chirality of triple-layered naphthalenophane and related graphs . . 379--388 Anonymous Erratum . . . . . . . . . . . . . . . . 389--389
Au Chin Tang and Wei Cheng and An Yong Li and Qian Shu Li NMR spectra of icosahedral (I$_h$ and I) fullerenes . . . . . . . . . . . . . . . 1--6 Maria Jaworska and Piotr Lodowski Symmetry breaking in HF wave functions of Fe(CH)$_2$ . . . . . . . . . . . . . 7--21 Ivan Baraldi and Carla Fiori and Davide Vanossi On the cycle index of point groups . . . 23--30 István Szalkai Handling multicomponent systems in $ \mathbb {R}^n $. I: Theoretical results 31--46 Mario Piris A generalized self-consistent-field procedure in the improved BCS theory . . 47--54 Gyula Tasi and Fujio Mizukami Quantum algebraic-combinatoric study of the conformational properties of $n$-alkanes. I . . . . . . . . . . . . . 55--64 T. E. Simos A family of P-stable exponentially-fitted methods for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 65--84 Josep Maria Anglada and Emili Besalú and Josep Maria Bofill and Jaime Rubio Another way to implement the Powell formula for updating Hessian matrices related to transition structures . . . . 85--92 G. P. Arrighini and N. Durante and C. Guidotti The method of Airy averaging and some useful applications . . . . . . . . . . 93--103 C. M. Evans and G. L. Findley A new transformation for the Lotka--Volterra problem . . . . . . . . 105--110 J. H. Merkin and H. Sevcíková Reaction fronts in an ionic autocatalytic system with an applied electric field . . . . . . . . . . . . . 111--132
Koh-hei Nitta A graph-theoretical approach to statistics and dynamics of tree-like molecules . . . . . . . . . . . . . . . 133--143 Huaien Li On minimal energy ordering of acyclic conjugated molecules . . . . . . . . . . 145--169 M. Aguirre Tellez and C. G. Bollini and M. C. Rocca On the product of distributions with coincident point singularities . . . . . 171--180 C. M. Evans and G. L. Findley Analytic solutions to a family of Lotka--Volterra related differential equations . . . . . . . . . . . . . . . 181--189 Á. Vibók and G. J. Halász Generalization of the fourth-order Hylleraas functional for the case of a non-Hermitian unperturbed Hamiltonian 191--195 Herschel Rabitz and Ömer F. Alis General foundations of high-dimensional model representations . . . . . . . . . 197--233 D. K. Hoffman and G. W. Wei and D. J. Kouri A variational approach to the Dirichlet--Gabor wavelet-distributed approximating functional . . . . . . . . 235--244 R. Baronas and F. Ivanauskas and J. Kulys Modelling a biosensor based on the heterogeneous microreactor . . . . . . . 245--252 K. D. Sen and Emili Besalú and Ramon Carbó-Dorca A naive look on the Hohenberg--Kohn theorem . . . . . . . . . . . . . . . . 253--257 H. Safouhi and P. E. Hoggan Non-linear transformations for rapid and efficient evaluation of multicenter bielectronic integrals over $B$ functions . . . . . . . . . . . . . . . 259--280 P. R. Parthasarathy and S. Dharmaraja Exact transient solutions of kinetics of first-order reactions with end effects 281--294 Yair Salomon and David Avnir Continuous symmetry measures: A note in proof of the folding/unfolding method 295--308 J. H. Summerfield and J. G. Loeser Dimension-dependent two-electron Hamiltonian matrix elements . . . . . . 309--315 L. M. Gaggero-Sager Exchange and correlation in the Thomas--Fermi approximation . . . . . . 317--320
A. Grassi and G. M. Lombardo and A. Raudino Discretization of unknown functions: A new method to solve partial differential equations with mixed boundary conditions 321--344 F. Iachello and A. Del Sol Mesa A class of exactly solvable matrix models . . . . . . . . . . . . . . . . . 345--363 A. Korobov Solid state reaction kinetics: Structure of the simplest rate-time curve in terms of random tessellations . . . . . . . . 365--382 A. Frank and R. Lemus and F. Pérez-Bernal Algebraic derivation of Franck--Condon overlap integrals for diatomic molecules 383--391 J. Tóth Multistationarity is neither necessary nor sufficient to oscillations . . . . . 393--397
P. G. Logrado and J. D. M. Vianna Partitioning technique procedure revisited II: Application to the Stark and Zeeman problems in light atoms . . . 1--13 Raimund J. Ober and Viswanath Ramakrishna and E. Sally Ward On the role of reachability and observability in NMR experimentation . . 15--26 S. A. Suslov and A. J. Roberts Advection-dispersion in symmetric field-flow fractionation channels . . . 27--46 S. J. Preece and J. Billingham and A. C. King Chemical clock reactions: The effect of precursor consumption . . . . . . . . . 47--73 Victor Anisimov and Piotr Paneth ISOEFF98. A program for studies of isotope effects using Hessian modifications . . . . . . . . . . . . . 75--86 László L. Stachó and Gyula Dömötör and Miklós I. Bán Misgivings from the theoretical foundation of the path-following procedures based on the Elber--Karplus strategy . . . . . . . . . . . . . . . . 87--94 John Knopfmacher and Richard Warlimont Asymptotic isomer enumeration in chemistry. II . . . . . . . . . . . . . 95--99 A. Ceulemans and R. B. King and S. A. Bovin and K. M. Rogers and A. Troisi and P. W. Fowler The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature . . . . . . . . . . . 101--123 Robert W. Harrison A self-assembling neural network for modeling polymers . . . . . . . . . . . 125--137 Zoltán Szakács and Béla Noszál Protonation microequilibrium treatment of polybasic compounds with any possible symmetry . . . . . . . . . . . . . . . . 139--155 Miloslav Znojil Bound states in the Kratzer plus polynomial potentials and the new form of perturbation theory . . . . . . . . . 157--172 I. R. Peterson The distortion and tilt parameters for a $2$D Bravais lattice of rod-like molecules . . . . . . . . . . . . . . . 173--177 A. F. Antippa Tilting operator for phospholipidic molecular domains at the liquid-gas interface . . . . . . . . . . . . . . . 179--196 M. Groppi and G. Spiga Kinetic approach to chemical reactions and inelastic transitions in a rarefied gas . . . . . . . . . . . . . . . . . . 197--219 Shiliang Ding and Xizhang Yi and Daren Guan and Benhui Yang and Jiazhong Sun An application of the dynamical Lie algebraic method to energy transfer of the collinear scattering system AB+CD 221--232 R. K. Nesbet and R. Colle Does an exact local exchange potential exist? . . . . . . . . . . . . . . . . . 233--242 Rados\law Szmytkowski and Czes\law Szmytkowski Scalar wave diffraction from zero-range scatterers . . . . . . . . . . . . . . . 243--254 Mário N. Berberan-Santos and Lionello Pogliani Two alternative derivations of Bridgman's theorem . . . . . . . . . . . 255--261 Alan H. Lipkus A proof of the triangle inequality for the Tanimoto distance . . . . . . . . . 263--265 F. Temme Book reviews . . . . . . . . . . . . . . 267--269
Olivier Bokanowski New $N$-representability results with symmetry in molecular quantum chemistry 271--296 E. H. Twizell and A. B. Gumel and Q. Cao A second-order scheme for the ``Brusselator'' reaction--diffusion system . . . . . . . . . . . . . . . . . 297--316 Ljupco Pejov and Gjorgji Ivanovski A perturbation theoretical method for determination of the dependence of the intramolecular X--H(D) potential on the hydrogen bond strength . . . . . . . . . 317--326 G. Avdelas and T. E. Simos Embedded eighth order methods for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 327--341
Manuel A. Aguirre On some multiplicative product of $k$th derivative of Dirac's delta in $ x_0 + |x|$ and $ x_0 - |x|$ . . . . . . . . . 1--12 J. Pecka and R. Ponec Simple analytical method for evaluation of statistical importance of correlations in QSAR studies . . . . . . 13--22 Ching-Wan Lam Enumeration of isomers of alkylcyclopropanes by means of alkyl 1,1-biradicals . . . . . . . . . . . . . 23--25 M. G. Marmorino Incompleteness of atomic and molecular eigenfunctions . . . . . . . . . . . . . 27--30 M. G. Marmorino An exactly soluble base problem for atomic systems . . . . . . . . . . . . . 31--34 Ramon Carbó-Dorca A discussion on an apparent MO theory paradox . . . . . . . . . . . . . . . . 35--41 John Avery and Cecilia Coletti Generalized Sturmians applied to atoms in strong external fields . . . . . . . 43--51 Paul G. Mezey The T-hull approach to transformations of discrete point sets to continua and shape transformations between discontinuous objects using alpha-hulls 53--60 Paul G. Mezey Shape-similarity relations based on topological resolution . . . . . . . . . 61--69 Thomas Wilhelm Chemical systems consisting only of elementary steps- a paradigma for nonlinear behavior . . . . . . . . . . . 71--88 D. Siegel and D. MacLean Global stability of complex balanced mechanisms . . . . . . . . . . . . . . . 89--110 F. P. Temme On $ {\rm SU}(2) \times \mathcal {S}_{n \geq 12} $ dual-group tensorial sets and carrier spaces in the multiple invariant physics of multiquantum NMR. I. $ k > n / 2 $ rank maximal $ \left \{ { \sum \nolimits_v T^k(v) \to \sum \nolimits_{\tilde \lambda '} \Lambda_{ \cdot, \tilde \lambda '} [\tilde \lambda ']} \right \} $ Liouvillian $ \overline {\rm U} \times \mathcal {P} $ mappings 111--130 F. P. Temme On $ {\rm SU}(2) \times \mathcal {S}_{n \geq 12} $ dual-group tensorial sets and carrier spaces in the multiple invariant physics of multiquantum NMR. II. $ \{ \mathcal {S}_{12} \supset \cdots \supset [2] \mathcal {S}_2 \} $ pathways from Yamanouchi monomial reductions as $ [A]_{12} $ democratic $ S_n $-invariant labels . . . . . . . . . . . . . . . . . 131--154 S. Schnell and C. Mendoza Enzyme kinetics of multiple alternative substrates . . . . . . . . . . . . . . . 155--170 E. Sáez and I. Szántó and A. Monsalve Three limit cycles for a first-order exothermic chemical reaction in a continuous stirred-tank reactor . . . . 171--182
Rajinder Pal Singh and Tejwant Singh and Jatinder Dutt and Atamjyot Mass transfer to tubular electrodes: ECE process . . . . . . . . . . . . . . . . 183--190 Gyula Tasi and Fujio Mizukami and József Csontos Quantum algebraic-combinatoric study of the conformational properties of $n$-alkanes. II . . . . . . . . . . . . 191--199 Oswaldo Araujo and Juan Rada Randi\'c index and lexicographic order 201--212 Shigeru Arimoto Magic Mountain and Devil's Staircase swapping problems . . . . . . . . . . . 213--217 Hong Qian The mathematical theory of molecular motor movement and chemomechanical energy transduction . . . . . . . . . . 219--234 Mihaly Mezei A novel approach to the calculation of the free energy due to molecular flexibility . . . . . . . . . . . . . . 235--250
Gang Bao and Xiaohong Fang and Weihong Tan and Tri Van Evanescent energy in square and circular fibers . . . . . . . . . . . . . . . . . 251--265 R. Baronas and F. Ivanauskas and A. Survila Simulation of electrochemical behavior of partially blocked electrodes under linear potential sweep conditions . . . 267--278 John Avery The generalized Sturmian method and inelastic scattering of fast electrons 279--292 Dieter Erle Nonoscillation in closed reversible chemical systems . . . . . . . . . . . . 293--302 Michael Soss and Godfried T. Toussaint Geometric and computational aspects of polymer reconfiguration . . . . . . . . 303--318 Lian-zhu Zhang and Fu-ji Zhang Extremal hexagonal chains concerning $k$-matchings and $k$-independent sets 319--329 Yung Park Effect of transient condensation of a supercooled gas on the size distribution of new-phase particles . . . . . . . . . 331--342 T. E. Simos A new explicit Bessel and Neumann fitted eighth algebraic order method for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 343--356 Ramon Carbó-Dorca Quantum QSAR and the eigensystems of stochastic quantum similarity matrices 357--376 István Szalkai On valuation operators in stoichiometry and in reaction syntheses . . . . . . . 377--386 Anonymous Author index . . . . . . . . . . . . . . 387--389
István Szalkai A new general algorithmic method in reaction syntheses using linear algebra 1--34 Shukla Basu and R. K. Roychoudhury The coherent state and anharmonic oscillator description of nonlinear oscillation . . . . . . . . . . . . . . 35--41 J. H. Merkin and P. L. Simon and Z. Noszticzius Analysis of the electrolyte diode. Electro-diffusion and chemical reaction within a hydrogel reactor . . . . . . . 43--58 Albert Bach and Lluis Amat and Emili Besalú and Ramon Carbó-Dorca and Robert Ponec Quantum chemistry, Sobolev spaces and SCF . . . . . . . . . . . . . . . . . . 59--70 Carlos Guido Bollini and Mario Giambiagi and Myriam Segre de Giambiagi and Aloysio Paiva de Figueiredo Graphical linking of a MO multicenter bond index to VB structures . . . . . . 71--81 R. Bochicchio and L. Lain and A. Torre and R. Ponec Topological population analysis from higher order densities. I. Hartree--Fock level . . . . . . . . . . . . . . . . . 83--90 Wolfgang Kliesch Potential energy surface exploration with equilibrial paths. Part I: Theory 91--112 Wolfgang Kliesch Potential energy surface exploration with equilibrial paths. Part II: Application . . . . . . . . . . . . . . 113--138 Miloslav Znojil Perturbation method with triangular propagators and anharmonicities of intermediate strength . . . . . . . . . 139--167 Ray Hefferlin and Jonathan Knoll On the use of Laplace's equation for global predictions of internuclear separation and dissociation energy . . . 169--192 Yujun Zheng and Shiliang Ding Potential energy surface for linear triatomic molecules: An algebraic method 193--200 Rafael Almeida and Helena Diez y Riega and Daniel A. Morales On the Hellmann--Feynman theorem and the corrections to the energy in the Rayleigh--Schrödinger perturbation theory 201--206 Á. Vibók Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations . . . . . . . . . . . . . 207--212 Hang Tan and Muzhen Liao and Yan Wang and Guoshi Wu and K. Balasubramanian A flexible correlation group table (CGT) method for the relativistic configuration interaction wavefunctions 213--239 László L. Stachó and Gyula Dömötör and Miklós I. Bán On the reaction path concept of Olender and Elber . . . . . . . . . . . . . . . 241--246 Benhui Yang and Keli Han and Shiliang Ding Application of dynamical Lie algebraic method to atom-diatomic molecule scattering . . . . . . . . . . . . . . . 247--266 Tomislav P. Zivkovi\'c Vibrational isotope effect by the low rank perturbation method . . . . . . . . 267--285 Tomislav P. Zivkovi\'c Vibrational isotope effect of linear and planar molecules: Deuterated bromoethenes . . . . . . . . . . . . . . 287--312 Lionello Pogliani and Mario N. Berberan-Santos Constantin Carathéodory and the axiomatic thermodynamics . . . . . . . . . . . . . 313--324
A. B. Gumel and W. F. Langford and E. H. Twizell and J. Wu Numerical solutions for a coupled non-linear oscillator . . . . . . . . . 325--340 Elvira Romera and Toshikatsu Koga and Juan Carlos Angulo Upper bounds to atomic electron densities in position and momentum spaces . . . . . . . . . . . . . . . . . 341--351 H. S. Sidhu and M. I. Nelson and G. N. Mercer and R. O. Weber Dynamical analysis of an elementary $ X + Y \to P $ reaction in a continuously stirred tank reactor . . . . . . . . . . 353--375 Y. G. Smeyers and M. Villa A study of the internal dynamics of trimethylamine by means of the non-rigid group theory . . . . . . . . . . . . . . 377--388 Sharene D. Bungay and Raymond A. Poirier Optimization of transition state structures using genetic algorithms . . 389--401 Anonymous Author index . . . . . . . . . . . . . . 403--405
Anonymous Editorial Foreword . . . . . . . . . . . 1--1 Ramon Carbó-Dorca and Emili Besalú Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrödinger equation . . . . . . . . . . 3--20 Emili Besalú and Leonel Vera On the optimal selection of principal components in QSPR studies . . . . . . . 21--34 Yung Park Diffusion of a passive impurity through a porous media: fractal model in an unsaturated medium . . . . . . . . . . . 35--40 E. Besalú and R. Carbó-Dorca and J. Karwowski Generalized one-electron spin functions and self-similarity measures . . . . . . 41--45 Laurence Leherte Application of multiresolution analyses to electron density maps of small molecules: Critical point representations for molecular superposition . . . . . . . . . . . . . 47--83
Troy Story Dynamics on Differential One-Forms . . . 85--96 A. Ya. Tsaune Nonrelativistic Hamiltonian in the Principal Central Moving Axes for $N$-particle System . . . . . . . . . . 97--125 Ömer F. Alis and Herschel Rabitz Efficient Implementation of High Dimensional Model Representations . . . 127--142 Padmakar V. Khadikar and Prabhakar P. Kale and Narian V. Deshpande and Sneha Karmarkar and Vijay K. Agrawal Novel PI Indices of Hexagonal Chains . . 143--150 J. P. Braga Numerical Comparison Between Tikhonov Regularization and Singular Value Decomposition Methods Using the L Curve Criterion . . . . . . . . . . . . . . . 151--161
Yaoping Hou Unicyclic Graphs with Minimal Energy . . 163--168 L. L. Stachó and Gy. Dömötör and M. I. Bán ``Comment'' on the Reply to the Paper ``On the Elber--Karplus Reaction Path-Following Method and Related Procedures'' . . . . . . . . . . . . . . 169--175 J. V. Aguiar and T. E. Simos A Family of P-stable Eighth Algebraic Order Methods with Exponential Fitting Facilities . . . . . . . . . . . . . . . 177--189 Emili Besalú Fast Computation of Cross-Validated Properties in Full Linear Leave--Many-Out Procedures . . . . . . . 191--204 Yung Park Kinetics on Diffusion-Controlled Reactions in a Fractal Medium . . . . . 205--211 Hassan Safouhi Numerical Evaluation of Three-Center Two-Electron Coulomb and Hybrid Integrals Over $B$ Functions Using the HD and $ H \overline D$ Methods and Convergence Properties . . . . . . . . . 213--232 D. J. Klein Review of \booktitleApplied Finite Group Actions by A. Kerber (Springer, Berlin, 1999) . . . . . . . . . . . . . . . . . 233--234
Stanislav Jendrol' and Marián Trenkler More Icosahedral Fulleroids . . . . . . 235--243 Peter L. Simon and Elizabeth Hild and Henrik Farkas Relationships Between the Discriminant Curve and Other Bifurcation Diagrams . . 245--265 Anjana Sinha and Nivedita Nag SWKB Approach to Confined Isospectral Potentials . . . . . . . . . . . . . . . 267--279 G. Avdelas and A. Konguetsof and T. E. Simos A Generator and an Optimized Generator of High-Order Hybrid Explicit Methods for the Numerical Solution of the Schrödinger Equation. Part 1. Development of the Basic Method . . . . . . . . . . 281--291 G. Avdelas and A. Konguetsof and T. E. Simos A Generator and an Optimized Generator of High-Order Hybrid Explicit Methods for the Numerical Solution of the Schrödinger Equation. Part 2. Development of the Generator, Optimization of the Generator and Numerical Results . . . . 293--305 Anonymous Author Index . . . . . . . . . . . . . . 307--308
Genyuan Li and Sheng-Wei Wang and Carey Rosenthal and Herschel Rabitz High Dimensional Model Representations Generated from Low Dimensional Data Samples. I. mp-Cut-HDMR . . . . . . . . 1--30 A. F. Antippa and J.-J. Max and C. Chapados Boundary Effects in the Hexagonal Packing of Rod-Like Molecules Inside a Right Circular Cylindrical Domain. III. The Case of Arbitrarily Oriented Spherocylindrical Molecules . . . . . . 31--67 Bruno Blaive and Jean-Claude Ziegler Modeling of Substituent Effects: Self-Parametrization, a Case of Interdependence of the Coefficients, Illustrated on the Linear Plus Cross-Term Models . . . . . . . . . . . 69--81 Guowei Wei and Haixiang Wang and Donald J. Kouri and Manos Papadakis and Ioannis A. Kakadiaris and David K. Hoffman On the Mathematical Properties of Distributed Approximating Functionals 83--107 Mark Pinsky and Kenny B. Lipkowitz and David Avnir Continuous Symmetry Measures. VI. The Relations Between Polyhedral Point-Group/Subgroup Symmetries . . . . 109--120 T. E. Simos and Jesus Vigo Aguiar A Modified Phase-Fitted Runge--Kutta Method for the Numerical Solution of the Schrödinger Equation . . . . . . . . . . 121--131
S. Handrock-Meyer and L. V. Kalachev and K. R. Schneider A Method to Determine the Dimension of Long-Time Dynamics in Multi-Scale Systems . . . . . . . . . . . . . . . . 133--160 Zheng-Wu Wang and Xi-Zhang Yi and Da-Ren Guan and Gan-Zuo Li An Application of Functional Analysis Method to the Potential of Electrical Double Layer for Spherical Micelles . . 161--167 Alessandra Micheletti and Martin Burger Stochastic and Deterministic Simulation of Nonisothermal Crystallization of Polymers . . . . . . . . . . . . . . . . 169--193 W. Okrasi\'nski and M. I. Parra and F. Cuadros Modeling Evaporation Using a Nonlinear Diffusion Equation . . . . . . . . . . . 195--202 Enric Fossas and Rosa M. Ros and Jaume Fabregat Sliding Mode Control in a Bioreactor Model . . . . . . . . . . . . . . . . . 203--218 K. Balasubramanian Linear Variational Diophantine Techniques in Mass Balance of Chemical Reactions . . . . . . . . . . . . . . . 219--225 Ramon Carbó-Dorca Inward Matrix Product Algebra and Calculus as Tools to Construct Space--Time Frames of Arbitrary Dimensions . . . . . . . . . . . . . . . 227--245
Anonymous Editorial Foreword . . . . . . . . . . . 247--248 Shinsaku Fujita The Unit-Subduced-Cycle-Index Methods and the Characteristic-Monomial Method. Their Relationship as Group-Theoretical Tools for Chemical Combinatorics . . . . 249--270 D. J. Klein and O. Ivanciuc Graph Cyclicity, Excess Conductance, and Resistance Deficit . . . . . . . . . . . 271--287 Frank G. Lether A Family of Approximations for the Numerical Computation of the Randles--Sevcik Function in Electrochemistry . . . . . . . . . . . . 289--297 Paul G. Mezey The Holographic Principle for Latent Molecular Properties . . . . . . . . . . 299--303 Paul G. Mezey A Uniqueness Theorem of Molecular Recognition . . . . . . . . . . . . . . 305--313 Zsolt Szekeres and Paul G. Mezey Mathematical Problems of Nuclear Configuration Averaging . . . . . . . . 315--324 Xiaofeng Guo and Milan Randi\'c Recursive Formulae for Enumeration of LM--Conjugated Circuits in Structurally Related Benzenoid Hydrocarbons . . . . . 325--342 Heping Zhang and Fuji Zhang New Lower Bound on the Number of Perfect Matchings in Fullerene Graphs . . . . . 343--347
Tomislav P. Zivkovi\'c Augmentation of the Generalised $n \times n$ Eigenvalue Equation to a Generalised $(n + 1) \times (n + 1)$ Eigenvalue Equation . . . . . . . . . . 349--373 Paul G. Mezey and Peter Warburton and E. Jako and Zsolt Szekeres Dimension Concepts and Reduced Dimensions in Toxicological QShAR Databases as Tools for Data Quality Assessment . . . . . . . . . . . . . . . 375--387 A. Frolov and E. Jako and P. G. Mezey Logical Models of Molecular Shapes and Their Families . . . . . . . . . . . . . 389--409 A. Frolov and E. Jako and P. G. Mezey Metric Properties of Factor Space of Molecular Shapes . . . . . . . . . . . . 411--428 Gordon G. Cash and Jerry Ray Dias Computation, Properties and Resonance Topology of Benzenoid Monoradicals and Polyradicals and the Eigenvectors Belonging to Their Zero Eigenvalues . . 429--444
Paul J. F. Gandy and Jacek Klinowski Nodal Surface Approximations to the Zero Equipotential Surfaces for Cubic Lattices . . . . . . . . . . . . . . . . 1--16 E. Brown and H. Rabitz Some Mathematical and Algorithmic Challenges in the Control of Quantum Dynamics Phenomena . . . . . . . . . . . 17--63 L. Persson and U. Cegrell and N. Usova and P.-O. Westlund The Mathematical Theory of Ito Diffusions on Hypersurfaces, with Applications to NMR Relaxation Problems 65--89 V. N. Glushkov Spin-Unrestricted Formalism for a Partially Restricted Hartree--Fock Approach . . . . . . . . . . . . . . . . 91--103 Gregory S. Tschumper and Mark R. Hoffmann Superconvergent Perturbation Theory for an Anharmonic Oscillator . . . . . . . . 105--120 Necmettin Yildirim and Mehmet Çiftçi and Ö. Irfan Küfrevio\uglu Kinetic Analysis of Multi Enzyme Systems: A Case Study of the Closed System of Creatine Kinase, Hexokinase and Glucose $6$-Phosphate Dehydrogenase 121--130 M. G. Marmorino Quantum-Mechanical Proof of a Redheffer Inequality . . . . . . . . . . . . . . . 131--133
T. E. Simos and Jesus Vigo-Aguiar Symmetric Eighth Algebraic Order Methods with Minimal Phase-Lag for the Numerical Solution of the Schrödinger Equation . . 135--144 P. Cassam-Chena\"\i Frequently Asked Questions on ``Some Fundamental Problems with Zero Flux Partitioning of Electron Densities'' . . 145--153 M. I. Nelson and H. S. Sidhu Bifurcation Phenomena for an Oxidation Reaction in a Continuously Stirred Tank Reactor I. Adiabatic Operation . . . . . 155--186 Tomislav Dosli\'c On Some Structural Properties of Fullerene Graphs . . . . . . . . . . . . 187--195 M. G. Marmorino Equivalence of Two Lower Bound Methods 197--203 M. G. Marmorino Asymptotic Behavior of the $t$ Expansion 205--210 Z. Kalogiratou and T. E. Simos Construction of Trigonometrically and Exponentially Fitted Runge--Kutta--Nyström Methods for the Numerical Solution of the Schrödinger Equation and Related Problems --- a Method of $8$th Algebraic Order . . . . 211--232 J. W. Barnes and S. P. Dokov and R. Acevedo and A. Solomon A Note on Distance Matrices Yielding Elementary Landscapes for the TSP . . . 233--235
Wei Guo Xu and Qian Shu Li The Dimensionlessness of Chemical Kinetic Equation . . . . . . . . . . . . 237--250 Gerald M. Maggiora and James D. Petke and Jordi Mestres A General Analysis of Field-Based Molecular Similarity Indices . . . . . . 251--270 Shiying Wang DNA Computing of Bipartite Graphs for Maximum Matching . . . . . . . . . . . . 271--279 F. P. Temme Quasi-Particle Dual Mappings on $ \widetilde {\mathbb {H}}_v $ Carrier Spaces for Dynamical Structures of $ S_{2 n} $-Invariant-Based, Integer-Rank Tensorial Sets: A Democratic-Recoupling $ S_{2 n} $-Compatible Overview of $v$-Auxiliary Labelling in Superboson Algebras of Uniform Multispin NMR Ensembles . . . . . . . . . . . . . . . 281--312 Peter L. Simon and Serafim Kalliadasis and John H. Merkin and Stephen K. Scott Quenching of Flame Propagation with Heat Loss . . . . . . . . . . . . . . . . . . 313--332
Ching-Wan Lam Enumeration of Isomers of Alkylcyclobutadienes by Means of Alkyl 1,1,1-Triradicals . . . . . . . . . . . 333--337 Herb Kunze and David Siegel Monotonicity Properties of Chemical Reactions with a Single Initial Bimolecular Step . . . . . . . . . . . . 339--344 András Büki and Tamás Perger and Tamás Turányi and Ulrich Maas Repro-Modelling Based Generation of Intrinsic Low-Dimensional Manifolds . . 345--362 G. J. Bowden Nuclear Spin-Waves, Multiple Quantum NMR, and the Benzene Ring . . . . . . . 363--370 G. Avdelas and E. Kefalidis and T. E. Simos New P-Stable Eighth Algebraic Order Exponentially-Fitted Methods for the Numerical Integration of the Schrödinger Equation . . . . . . . . . . . . . . . . 371--404 Wai Chee Shiu and Peter Che Bor Lam and Fuji Zhang and Heping Zhang Normal Components, Kekulé Patterns, and Clar Patterns in Plane Bipartite Graphs 405--420 Teik-Cheng Lim A Note on Mathematical Relationships Among Bond-Torsion Force Fields . . . . 421--428
Shinsaku Fujita Enantiomeric and Diastereomeric Relationships of Ethylene Derivatives. Restructuring Stereochemistry by a Group-Theoretical and Combinatorial Approach . . . . . . . . . . . . . . . . 1--17 M. G. Marmorino Lower Bounds to Ground-State Eigenvalues 19--29 I. A. Howard and N. H. March and D. J. Klein Edge Confinement of a Two-Dimensional Electron Gas and Its Relevance to the Electron Density Near a Vacancy Defect in Graphite . . . . . . . . . . . . . . 31--37 Tomislav P. Zivkovi\'c On the Interaction of Two Finite-Dimensional Quantum Systems . . . 39--71 Peter L. Simon and Serafim Kalliadasis and John H. Merkin and Stephen K. Scott Quenching of Flame Propagation Through Endothermic Reaction . . . . . . . . . . 73--98
Tomislav P. Zivkovi\'c Interaction of a Single State with a Known Infinite System Containing One-Parameter Eigenvalue Band . . . . . 99--158 Susumu Morimoto A Periodic Table for Genetic Codes . . . 159--200 Ramon Carbó-Dorca Shell Partition and Metric Semispaces: Minkowski Norms, Root Scalar Products, Distances and Cosines of Arbitrary Order 201--223 R. Baronas and F. Ivanauskas and J. Kulys Modelling Dynamics of Amperometric Biosensors in Batch and Flow Injection Analysis . . . . . . . . . . . . . . . . 225--237
Paul G. Mezey Editorial Comment . . . . . . . . . . . 239--239 A. Torre and L. Lain and R. Bochicchio and R. Ponec Topological Population Analysis from Higher Order Densities II. The Correlated Case . . . . . . . . . . . . 241--248 Teik-Cheng Lim Mathematical Relationships Between Bond-Bending Force Fields . . . . . . . 249--256 J. Vigo-Aguiar and T. E. Simos Family of Twelve Steps Exponential Fitting Symmetric Multistep Methods for the Numerical Solution of the Schrödinger Equation . . . . . . . . . . . . . . . . 257--270 Necmettin Yildirim Quasi-Steady State Kinetics of Simple Sequential Multienzyme Reactions with Single Substrates . . . . . . . . . . . 271--280 J. D. Campbell and D. A. Harrington and P. van den Driessche and J. Watmough Stability of Surface Mechanisms with Three Species and Mass--Action Kinetics 281--301 M. G. Marmorino Exactly Soluble Hamiltonian with a Squared Cotangent Potential . . . . . . 303--308
I. I. Guseinov and B. A. Mamedov Calculation of Multicenter Nuclear Attraction and Electron Repulsion Integrals over Slater Orbitals by Fourier Transform Method Using Gegenbauer Polynomials . . . . . . . . . 309--322 H. Taseli and Inci M. Erhan and Ö. Ugur An Eigenfunction Expansion for the Schrödinger Equation with Arbitrary Non-Central Potentials . . . . . . . . . 323--338 Gregory S. Ezra Geometric Approach to Response Theory in Non--Hamiltonian Systems . . . . . . . . 339--360 P. G. L. Leach and T. A. Ford and P. H. Matabal and David P. White Computation of the Effective Volumes of Covalently Bonded Molecules . . . . . . 361--379 Paul Caylor McKinney Schrödinger Equation Solutions for the Central Field Power Potential Energy I. $ V(r) = V_0 (r / a_0)^{2 \nu - 2}, \nu \geq 1 $ . . . . . . . . . . . . . . . . 381--404 Paul Caylor McKinney Schrödinger Equation Solutions for the Central Field Power Potential Energy II. $ V(r) = - V_0 (r / a_0)^{2 \nu - 2}, 0 \leq \nu \leq 1 $, the Bound States . . 405--410
F. Aluffi-Pentini and V. De Fonzo and V. Parisi A Novel Algorithm for the Numerical Integration of Systems of Ordinary Differential Equations Arising in Chemical Problems . . . . . . . . . . . 1--15 Wai Chee Shiu and Peter Che Bor Lam and Lian-zhu Zhang Extremal $ k^* $-Cycle Resonant Hexagonal Chains . . . . . . . . . . . . 17--28 Teik-Cheng Lim Mathematical Connections Between Bond-Stretching Potential Functions . . 29--37 Sergei V. Zelentsov and Samuel Kh. Aranson and Leonid A. Belyakov Solving the Problem of Photochemical Kinetics in a Medium with Low Reagent Mobilities . . . . . . . . . . . . . . . 39--54 Gordon J. Miller and John G. Verkade Shell Structures in Molecular Orbital Energy Diagrams for ``Small'' Fullerene Cages: Free-Electron Versus Generator Orbital Models . . . . . . . . . . . . . 55--79
X. H. Li and J. J. Lin The Overall Hyper--Wiener Index . . . . 81--89 Boris Hollas An Analysis of the Autocorrelation Descriptor for Molecules . . . . . . . . 91--101 Tomislav Dosli\'c Cyclical Edge-Connectivity of Fullerene Graphs and $ (k, 6)$-Cages . . . . . . . 103--112 Shinsaku Fujita Stereogenicity/Astereogenicity as Global/Local Permutation-Group Symmetry and Relevant Concepts for Restructuring Stereochemistry . . . . . . . . . . . . 113--143 James Avery and John Avery The Generalized Sturmian Method for Calculating Spectra of Atoms and Ions 145--162 N. H. March and A. Holas Kinetic energy density of the two-electron Hookean atom in terms of the ground-state electron density . . . 163--170
Jianji Wang and Ruxiong Li and Shen Wang Enumeration of Isomers of Acyclic Saturated Hydroxyl Ethers . . . . . . . 171--179 T. Özdogan and S. Gümüs and M. Kara Calculation of Two-Center Nuclear Attraction Integrals over Integer and Noninteger $n$-Slater Type Orbitals in Nonlined-Up Coordinate Systems . . . . . 181--188 Xueliang Li and Haixing Zhao and Lusheng Wang A Complete Solution to a Conjecture on the $ \beta $-Polynomials of Graphs . . 189--193 Adel F. Antippa Lattice Structure of Phospholipidic Molecular Domains at the Liquid--Gas Interface . . . . . . . . . . . . . . . 195--225 Ramon Carbó-Dorca About Some Questions Relative to the Arbitrariness of Signs: Their Possible Consequences in Matrix Signatures Definition and Quantum Chemical Applications . . . . . . . . . . . . . . 227--244 Kazimierz Darowicki and Waldemar Felisiak and Artur Zieli\'nski A Novel Method of Spectral Analysis of Oscillatory Belousov--Zhabotinsky Reaction . . . . . . . . . . . . . . . . 245--254 Shinsaku Fujita and Sherif El-Basil Graphical Models of Characters of Groups 255--277 Teik-Cheng Lim Scaling Function Between the Exponential-$6$ and the Generalized Lennard-Jones Potential Functions . . . 279--285
G. Benzal and A. Kumar and A. M. Sastre and A. Delshams Simulation of Non-Linear Flow Density in Transition State from the Mathematical Model of the Diffusion of Metal Anions Through a Flat Sheet Supported Liquid Membrane . . . . . . . . . . . . . . . . 1--27 Stephan Alexander Baeurle On a New Formulation of the Real-Time Propagator . . . . . . . . . . . . . . . 29--38 T. E. Simos A Family of Trigonometrically-Fitted Symmetric Methods for the Efficient Solution of the Schrödinger Equation and Related Problems . . . . . . . . . . . . 39--58 M. G. Marmorino Lower Bounds to Ground-State Eigenvalues II . . . . . . . . . . . . . . . . . . . 59--66 Patrick Bultinck and Ramon Carbó-Dorca Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix . . . . . . . . . . . . 67--74 Ramon Carbó-Dorca and Patrick Bultinck Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States . . . . . . . 75--82 Kostas Tselios and T. E. Simos Symplectic Methods for the Numerical Solution of the Radial Shrödinger Equation . . . . . . . . . . . . . . . . 83--94 Chin-Yah Yeh A Mathematical Problem in Isomerism and Radicality of Acyclic Conjugated Polyenes . . . . . . . . . . . . . . . . 95--110 Lian-Zhu Zhang and Feng Tian Extremal Catacondensed Benzenoids . . . 111--122 P. Ramasami A Concise Description of an Old Problem: Application of Matrices to Obtain the Balancing Coefficients of Chemical Equations . . . . . . . . . . . . . . . 123--129 G. P. Arrighini and S. Bruzzone and C. Guidotti More on the Airy Averaging Method . . . 131--136
Valentin Vankov Iliev On Certain Organic Compounds with One Mono-Substitution and at Least Three Di-Substitution Homogeneous Derivatives 137--150 Teik-Cheng Lim Spring Constant Analogy for Estimating Stiffness of a Single Polyethylene Molecule . . . . . . . . . . . . . . . . 151--161 Kristóf Kály-Kullai A Fast Method to Simulate Travelling Waves in Nonhomogeneous Chemical or Biological Media . . . . . . . . . . . . 163--176 H. Taseli and M. Bahar Erseçen The Scaled Hermite--Weber Basis Still Highly Competitive . . . . . . . . . . . 177--187 T. G. Schmalz and M. T. Pena and E. T. Morgenthaler Bond Length Dependence of Cluster Expansions of Pi-Electron Energy . . . . 189--199 Anjana Sinha Three-Dimensional Confinement: WKB Revisited . . . . . . . . . . . . . . . 201--213 Teik-Cheng Lim Elastic Properties of a Polyethylene Single-Molecule . . . . . . . . . . . . 215--220 Teik-Cheng Lim Exact Non-Linear Relationship Between Exponential-$6$ and Lennard-Jones ($ 12$--$6$) Potential Functions . . . . . 221--225 R. Baronas and F. Ivanauskas and J. Kulys and M. Sapagovas Modelling of Amperometric Biosensors with Rough Surface of the Enzyme Membrane . . . . . . . . . . . . . . . . 227--242 H. Taseli Exact Analytical Solutions of the Hamiltonian with a Squared Tangent Potential . . . . . . . . . . . . . . . 243--251 Shigeru Arimoto Note on the Repeat Space Theory . . . . 253--257 Shigeru Arimoto New Proof of the Fukui Conjecture by the Functional Asymptotic Linearity Theorem 259--285 Shigeru Arimoto The Functional Delta Existence Theorem and the Reduction of a Proof of the Fukui Conjecture to That of the Special Functional Asymptotic Linearity Theorem 287--296 Sasan Karimi and Marty Lewinter and Julian Stauffer Double Bonds in Fused Hexacyclic Systems 297--301
Gustavo A. Arteca and O. Tapia Comparison Between a Generalized Electronic Diabatic Approach and the Born--Oppenheimer Separation Scheme in Inertial Frames . . . . . . . . . . . . 1--19 Shun S. Lo and Daniel A. Morales A Closed-Form Relation for Dimension-Dependent Two-Electron Matrix Elements of the Interelectronic Distance 21--28 Gregory S. Ezra On the Statistical Mechanics of Non--Hamiltonian Systems: The Generalized Liouville Equation, Entropy, and Time--Dependent Metrics . . . . . . 29--53 Kostas Tselios and T. E. Simos Symplectic Methods of Fifth Order for the Numerical Solution of the Radial Shrödinger Equation . . . . . . . . . . . 55--63 Ömer F. Alis and Herschel Rabitz and M. Q. Phan and C. Rosenthal and M. Pence On the Inversion of Quantum Mechanical Systems: Determining the Amount and Type of Data for a Unique Solution . . . . . 65--78 M. G. Marmorino Upper Bound to the Expectation Value of the Squared Hamiltonian . . . . . . . . 79--85
Fuji Zhang and Lusheng Wang $k$-Resonance of Open-Ended Carbon Nanotubes . . . . . . . . . . . . . . . 87--103 Emilio Martínez Torres Burnside Rings: Application to Molecules of Icosahedral Symmetry . . . . . . . . 105--117 M. I. Nelson and H. S. Sidhu Flammability Limits of an Oxidation Reaction in a Batch Reactor. II. The Rychlý Mechanism . . . . . . . . . . . . 119--129 Chelo Ferreira and José L. López and Pedro Miana Two Algorithms for Computing the Randles--Sevcik Function from Electrochemistry . . . . . . . . . . . . 131--137 Olga Bodroza-Panti\'c and Rade Doroslovacki The Gutman Formulas for Algebraic Structure Count . . . . . . . . . . . . 139--146
Michel Petitjean From Shape Similarity to Shape Complementarity: Toward a Docking Theory 147--158 Gustavo A. Arteca and O. Tapia A Three-State Model for Electronic Transitions Represented in a Generalized Diabatic Approach . . . . . . . . . . . 159--174 Weigen Yan and Fuji Zhang On the Permanental Polynomials of Some Graphs . . . . . . . . . . . . . . . . . 175--188 M. G. Marmorino and Pritha Gupta Surpassing the Temple Lower Bound . . . 189--197 R. Baronas and F. Ivanauskas and J. Kulys The Effect of Diffusion Limitations on the Response of Amperometric Biosensors with Substrate Cyclic Conversion . . . . 199--213 Josef Paldus and Xiangzhu Li and Nicholas D. K. Petraco General-Model-Space State-Universal Coupled-Cluster Method: Diagrammatic Approach . . . . . . . . . . . . . . . . 215--251 R. Hinch and S. Schnell Mechanism Equivalence in Enzyme-Substrate Reactions: Distributed Differential Delay in Enzyme Kinetics 253--264 Shinsaku Fujita Integrated Discussion on Stereogenicity and Chirality for Restructuring Stereochemistry . . . . . . . . . . . . 265--287 L. Delle Site A Note on the Initial Condition of the Differential Equation Which Defines Proper Quantum Topological Subspaces . . 289--295
Xiaoyan Wang and Shiliang Ding An Application of the Dynamical Lie Algebraic Method to Potential Energy Surface of the Stable Linear Asymmetric Tetratomic Molecules . . . . . . . . . . 297--307 Peter L. Simon and Stephen K. Scott and Serafim Kalliadasis and John H. Merkin On the Structure of the Spectra for a Class of Combustion Waves . . . . . . . 309--328 Aba Teleki and Teodor Obert Evaluation of the 3rd Order Perturbations for the Degenerate Cases 329--338 Timothy Bocchi and Marty Lewinter and Sasan Karimi On the Distribution of $ \pi $ Bonds in Cyclofusene . . . . . . . . . . . . . . 339--344 K. Balasubramanian Multinomial Combinatorial Group Representations of the Octahedral and Cubic Symmetries . . . . . . . . . . . . 345--365
H. Taseli A Class of Orthogonal Polynomials Suggested by a Trigonometric Hamiltonian: Symmetric States . . . . . 1--12 T. E. Simos Exponentially-Fitted Multiderivative Methods for the Numerical Solution of the Schrödinger Equation . . . . . . . . 13--27 Jan Turulski and Jan Niedzielski Earth's Biodiversity as Interpreted by a Chemist . . . . . . . . . . . . . . . . 29--40 Ramon Carbó-Dorca Heisenberg's Relations in Discrete $N$-Dimensional Parameterized Metric Vector Spaces . . . . . . . . . . . . . 41--54 Sergio Aragon The Algebraic Structure of Physical Quantities . . . . . . . . . . . . . . . 55--74 Ramon Carbó-Dorca Infinite-Dimensional Time Vectors as Background Building Blocks of a Space--Time Frame Structure . . . . . . 75--81
I. I. Guseinov Analytical Evaluation of Multicenter Multielectron Integrals of Central and Noncentral Interaction Potentials over Slater Orbitals Using Overlap Integrals and Auxiliary Functions . . . . . . . . 83--91 Claudio Amovilli and Frederik E. Leys and Norman H. March Electronic energy spectrum of two-dimensional solids and a chain of C atoms from a quantum network model . . . 93--112 I. I. Guseinov and B. A. Mamedov Evaluation of Multicenter Electronic Attraction, Electric Field and Electric Field Gradient Integrals with Screened and Nonscreened Coulomb Potentials over Integer and Noninteger $n$ Slater Orbitals . . . . . . . . . . . . . . . . 113--121 I. I. Guseinov Comment on ``Calculation of Two-Center Nuclear Attraction Integrals over Integer and Noninteger $n$-Slater-Type Orbitals in Nonlined-Up Coordinate Systems'' . . . . . . . . . . . . . . . 123--127 Bi Xian and Tonghua Li and Chen Kai and Tongcheng Cao and Jianrong Huang and Yunpeng Qi A Novel Preprocessing Algorithm for Three-Way HPLC Data . . . . . . . . . . 129--138 Teik-Cheng Lim Relationship Between Morse and Murrell--Mottram Potentials at Long Range . . . . . . . . . . . . . . . . . 139--145 Teik-Cheng Lim Application of Maclaurin Series in Relating Interatomic Potential Functions: A Review . . . . . . . . . . 147--160 Francisco M. Fernández and Eduardo A. Castro Relationships Among Potential-Energy Functions . . . . . . . . . . . . . . . 161--165 K. Balasubramanian Number Theory . . . . . . . . . . . . . 167--167 Nikolaos Kazantzis and Raymond A. Wright On the Nonlinear Dynamic State Reconstruction Problem for Chemical/Biochemical Reaction Systems in the Presence of Model Uncertainty . . . 169--190 Patrick Bultinck and Ramon Carbó-Dorca A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions . . . . . . . . . . . 191--200
Ramon Carbó-Dorca and Patrick Bultinck A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters . . . . . . . . . . 201--210 Shinsaku Fujita and Sherif El-Basil Doubly-Colored Graphs as Graphical Models for Subductions of Coset Representations, Double Cosets, and Unit Subduced Cycle Indices . . . . . . . . . 211--229 Ramon Carbó-Dorca and Patrick Bultinck Quantum Mechanical Basis for Mulliken Population Analysis . . . . . . . . . . 231--239 Ramon Carbó-Dorca Non-linear Terms & Variational Approach in Quantum QSPR . . . . . . . . . . . . 241--260 Teik-Cheng Lim Connection Among Classical Interatomic Potential Functions . . . . . . . . . . 261--269 Damir Vukicevi\'c and Milan Randi\'c and Alexandru T. Balaban Partitioning of $ \pi $-electrons in Rings of Polycyclic Conjugated Hydrocarbons. Part 4. Benzenoids with More Than One Geometric Kekulé Structure Corresponding to the Same Algebraic Kekulé Structure . . . . . . . . . . . . 271--279 R. Baronas and F. Ivanauskas and R. Maslovskis and P. Vaitkus An Analysis of Mixtures Using Amperometric Biosensors and Artificial Neural Networks . . . . . . . . . . . . 281--297 F. P. Temme Erratum . . . . . . . . . . . . . . . . 299--300 B. A. Mamedov On the Evaluation of Boys Functions Using Downward Recursion Relation . . . 301--306
Michael Hirsch and Wolfgang Quapp Reaction Pathways and Convexity of the Potential Energy Surface: Application of Newton Trajectories . . . . . . . . . . 307--340 I. I. Guseinov and B. A. Mamedov Evaluation of Incomplete Gamma Functions Using Downward Recursion and Analytical Relations . . . . . . . . . . . . . . . 341--346 Enric Fossas and Rosa M. Ros and Herbet Sira-Ramírez Passivity-Based Control of a Bioreactor System . . . . . . . . . . . . . . . . . 347--360 E. Besalú and J. V. de Julián-Ortiz Equivalence of the Pecka--Ponec Correlation Probability and the Statistical $F$ Significance for MLR Models . . . . . . . . . . . . . . . . . 361--363 Wolfgang Quapp Newton Trajectories in the Curvilinear Metric of Internal Coordinates . . . . . 365--379 Michael J. Bucknum and Eduardo A. Castro Spiroconjugation in $1$-, $2$-, and $3$-Dimensions: The Foundations of a Spiro Quantum Chemistry . . . . . . . . 381--408 Stephan A. Baeurle and Juergen Kroener Modeling Effective Interactions of Micellar Aggregates of Ionic Surfactants with the Gauss-Core Potential . . . . . 409--421
Shan-Tao Lai and Ying-Nan Chiu and Ricardo Letelier The primitive L-pattern of angular momentum recoupling coefficients . . . . 1--16 Zhang Shi Min Approximate Expression for Interaction of a Two Similar Plane Double Layer at Moderate and Low Potential . . . . . . . 17--26 Telhat Özdogan and Metin Orbay and Salih Degirmenci Evaluation of two-center overlap integrals using Slater type orbitals in terms of Bessel type orbitals . . . . . 27--36 Qian-Nan Hu and Yi-Zeng Liang and Qing-Song Xu and Kai-Tai Fang and Xiao-Ling Peng and Hong Yin Structural features hidden in the degree distributions of topological graphs . . 37--56 L. V. Kalachev and K. R. Schneider Global behavior and asymptotic reduction of a chemical kinetics system with continua of equilibria . . . . . . . . . 57--74 Shigeru Arimoto and Mark Spivakovsky and Keith F. Taylor and Paul G. Mezey Proof of the Fukui conjecture via resolution of singularities and related methods. I . . . . . . . . . . . . . . . 75--91
Yu Qiao and Xinguo Kong and Srinivas S. Chakravarthula An analysis of aggregate response of confined liquids in nanoenvironment . . 93--99 Mário N. Berberan-Santos and Evgeny N. Bodunov and Lionello Pogliani Classical and quantum study of the motion of a particle in a gravitational field . . . . . . . . . . . . . . . . . 101--115 Gordon G. Cash Coulson function and Hosoya index: extension of the relationship to polycyclic graphs and to new types of matching polynomials . . . . . . . . . . 117--125 Jianfeng He and Wei Hua and Xueshen Liu and Peizhu Ding Computation of quasiclassical trajectories by symplectic algorithm for the N($^4$S) + O$_2$ (X$^3 \Sigma_g$)$^-$ $ \rightarrow $ NO(X$^2 \Pi $) + O($^3$P) reaction system . . . 127--138 Metin Aktas and Ramazan Sever Exact solution of Schrödinger equation with deformed ring-shaped potential . . 139--148 V. V. Gubernov and H. S. Sidhu and G. N. Mercer The effect of ambient temperature on the propagation of nonadiabatic combustion waves . . . . . . . . . . . . . . . . . 149--162 D. Vukicevi\'c and D. J. Klein Characterization of distribution of pi-electrons amongst benzenoid rings for Randi\'c's ``algebraic'' Kekulé structures . . . . . . . . . . . . . . . 163--170 Shigeru Arimoto and Mark Spivakovsky and Keith F. Taylor and Paul G. Mezey Proof of the Fukui conjecture via resolution of singularities and related methods. II$^\star$ . . . . . . . . . . 171--189
L. A. A. Nikolopoulos A numerical basis for the accurate representation of the continuum spectrum of atomic Hamiltonians . . . . . . . . . 191--199 T. E. Simos Preface for the special issue on the International Conference of Computational Methods in Sciences and Engineering 2003 (ICCMSE 2003) . . . . . 201--201 L. A. A. Nikolopoulos A finite element approach for the continuum spectrum of the Dirac radial equation . . . . . . . . . . . . . . . . 203--210 Elmer G. Valderrama and Jesus M. Ugalde Electron correlation studies by means of local-scaling transformations and electron-pair density functions . . . . 211--231 Ioannis Z. Emiris and Theodoros G. Nikitopoulos Molecular conformation search by distance matrix perturbations . . . . . 233--253 Jesús Vigo-Aguiar and Higinio Ramos A variable-step Numerov method for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 255--262 Th. Monovasilis and Z. Kalogiratou and T. E. Simos Exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation . . . . . . . . . . 263--270 Z. Kalogiratou and Th. Monovasilis and T. E. Simos Numerical solution of the two-dimensional time independent Schrödinger equation with Numerov-type methods . . . . . . . . . . . . . . . . 271--279 Z. A. Anastassi and T. E. Simos Trigonometrically fitted Runge--Kutta methods for the numerical solution of the Schrödinger equation . . . . . . . . 281--293 G. Psihoyios and T. E. Simos Sixth algebraic order trigonometrically fitted predictor-corrector methods for the numerical solution of the radial Schrödinger equation . . . . . . . . . . 295--316 D. P. Sakas and T. E. Simos A family of multiderivative methods for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 317--332
Jianxiu Hao The adjoints of DNA graphs . . . . . . . 333--346 Alexandre Carlos Camacho Rodrigues Influence of the composition on the electronegativity and on the oxygen charge distribution in a binary hydrotalcite-like by modified Sanderson method . . . . . . . . . . . . . . . . . 347--351 I. I. Guseinov and B. A. Mamedov Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger $n$ Slater orbitals . . . . . . . . . . 353--364 Feliksas Ivanauskas and Aivaras Kareiva and Bogdanas Lapcun On the modelling of solid state reactions.Synthesis of YAG . . . . . . . 365--376 H. Taseli A class of orthogonal polynomials suggested by a trigonometric Hamiltonian: Antisymmetric states . . . 377--388 Gustavo A. Arteca and O. Tapia A quantum theory of chemical processes and reaction rates based on diabatic electronic functions coupled in an external field . . . . . . . . . . . . . 389--408 Joel Z. Bandstra and Paul G. Tratnyek Central limit theorem for chemical kinetics in complex systems . . . . . . 409--422 Jianbin Zhang and Bo Zhou On bicyclic graphs with minimal energies 423--431 Eduardo A. Castro and Francisco M. Fernández and Pablo R. Duchowicz QSPR modeling of the enthalpy of formation based on Partial Order Ranking 433--441 Alexandru T. Balaban and Milan Randi\'c Partitioning of $ \pi $-electrons in rings of polycyclic conjugated hydrocarbons: Part 6. Comparison with other methods for estimating the local aromaticity of rings in polycyclic benzenoids . . . . . . . . . . . . . . . 443--453
Gerald M. Maggiora and Veerabahu Shanmugasundaram An information-theoretic characterization of partitioned property spaces . . . . . . . . . . . . . . . . . 1--20 I. I. Guseinov and B. A. Mamedov Fast evaluation of molecular auxiliary functions $ A_\alpha $ and $ B_n $ by analytical relations . . . . . . . . . . 21--26 Michael J. Bucknum and Eduardo A. Castro Towards a microscopic theory of the modulus of elasticity in crystalline covalent materials and a survey of potential superhard materials . . . . . 27--42 Roman F. Nalewajski Entropy/information bond indices of molecular fragments . . . . . . . . . . 43--66 R. Varón and M. García-Moreno and M. Ll. Amo and E. Valero and F. García-Sevilla and F. García-Molina Time behaviour of the modifier involved in the general mechanism of Botts and Morales assuming rapid equilibrium in the modifier bindings . . . . . . . . . 67--88 Ramon Carbó-Dorca Deduction of Heisenberg relations and Schrödinger equation through the structure of $N$-dimensional parameterized metric vector spaces . . . 89--101 Sasan Karimi and Marty Lewinter Interpolation of shared $ \pi $-bonds in cyclofusene . . . . . . . . . . . . . . 103--106 Yan Huang and Xiao-Song Yang Chaoticity of some chemical attractors: a computer assisted proof . . . . . . . 107--117
Lemin Zhu and Xuncheng Huang Relative positions of limit cycles in the continuous culture vessel with variable yield . . . . . . . . . . . . . 119--128 Zhang Shimin The graphical representation of equilibrium for the isothermal and isobaric reactions of ideal gases . . . 129--140 Zhang Shimin The stability condition of phase equilibrium for various concentration variables . . . . . . . . . . . . . . . 141--163 Mário N. Berberan-Santos Analytical inversion of the Laplace transform without contour integration: application to luminescence decay laws and other relaxation functions . . . . . 165--173 Shinsaku Fujita Combinatorial enumeration of ethane derivatives as three-dimensional chemical structures, not as graphs. A systematic approach for enumerating and characterizing stereoisomers of tartaric acids and related compounds . . . . . . 175--194 Teik-Cheng Lim Correlation among parameters of the extended-Rydberg potential energy function . . . . . . . . . . . . . . . . 195--201 Peter L. Simon and Stephen K. Scott and Serafim Kalliadasis and John H. Merkin The effect of a radical scavenger on the propagation of flames in an exothermic-endothermic system . . . . . 203--231 Jianguo Qian and Fuji Zhang On the number of Kekulé structures in capped zigzag nanotubes . . . . . . . . 233--246 Edgar Eduardo Daza and Andrés Bernal Energy bounds for isoelectronic molecular sets and the implicated order 247--263 Mário N. Berberan-Santos Relation between the inverse Laplace transforms of $ I(t^\beta) $ and $ I(t) $: Application to the Mittag-Leffler and asymptotic inverse power law relaxation functions . . . . . . . . . . . . . . . 265--270 A. Abad and S. C. Cardona and J. I. Torregrosa and F. López and J. Navarro-Laboulais Flow analysis deconvolution for kinetic information reconstruction . . . . . . . 271--292 Lusheng Wang and Fuji Zhang and Hao Zhao On the ordering of benzenoid chains and cyclo-polyphenacenes with respect to their numbers of Clar aromatic sextets 293--309 I. I. Guseinov and B. A. Mamedov Use of analytical relations in evaluation of exponential integral functions . . . . . . . . . . . . . . . 311--314
Heping Zhang and Jinghua He A comparison between $1$-factor count and resonant pattern count in plane non-bipartite graphs . . . . . . . . . . 315--324 Rasesh R. Kotdawala and Nikolaos Kazantzis and Robert W. Thompson An application of mean-field perturbation theory for the adsorption of polar molecules in nanoslit-pores . . 325--344 Huiqing Liu and Mei Lu and Feng Tian On the Randi\'c index . . . . . . . . . 345--354 F. Ivanauskas and I. Kaunietis and V. Laurinavicius and J. Razumiene and R. Simkus Computer simulation of the steady state currents at enzyme doped carbon paste electrodes . . . . . . . . . . . . . . . 355--366 H. Taseli and H. Alici The scaled Hermite--Weber basis in the spectral and pseudospectral pictures . . 367--378 Boris Hollas Asymptotically independent topological indices on random trees . . . . . . . . 379--387 Daniel A. Morales The total $ \pi $-electron energy as a problem of moments: application of the Backus--Gilbert method . . . . . . . . . 389--397 Xuncheng Huang and Lemin Zhu A three-dimensional chemostat with quadratic yields . . . . . . . . . . . . 399--412 Sasan Karimi and Marty Lewinter Errata . . . . . . . . . . . . . . . . . 413--413
M. G. Marmorino Improvement of Weyl's Inequality . . . . 415--424 R. Bruce King and Mircea V. Diudea From the Cube to the Dyck and Klein Tessellations: Implications for the Structures of Zeolite-like Carbon and Boron Nitride Allotropes . . . . . . . . 425--435 R. Varón and M. García-Moreno and F. García-Molina and M. E. Fuentes and E. Arribas and J. M. Yago and M. Ll. Amo-Saus and E. Valero Two New Regulatory Properties Arising from the Transient Phase Kinetics of Monocyclic Enzyme Cascades . . . . . . . 437--450 Wai Chee Shiu and Peter Che Bor Lam and Heping Zhang $k$-resonance in Toroidal Polyhexes* . . 451--466 Nguyen Huynh and Nikolaos Kazantzis Parametric Optimization of Digitally Controlled Nonlinear Reactor Dynamics using Zubov-like Functional Equations 467--487 I. I. Guseinov Evaluation of Two- and Three-center Overlap Integrals Over Complete Orthonormal Sets of $ \Psi^\alpha $-ETOs using their Addition Theorems . . . . . 489--493 Teik-Cheng Lim Polynomial Forms of Typical Interatomic Potential Functions . . . . . . . . . . 495--501 Khaled Salem and Ivan Gutman The Unfixed Subgraph of a Catacondensed Hexagonal System Obtained by Fixing an Alternating Set . . . . . . . . . . . . 503--510 I. I. Guseinov and B. A. Mamedov Use of Recursion and Analytical Relations in Evaluation of Hypergeometric Functions Arising in Multicenter Integrals with Noninteger $n$ Slater Type Orbitals . . . . . . . . 511--517 Myriam Segre de Giambiagi and Marçal Oliveira de Neto and Amarílis V. Finageiv de Neder Cooperative Effect of CH$ \cdots $O Bonds in Models for Biological Systems 519--532 Gholamreza Faridfathi and Ramazan Sever and Metin Aktas Supersymmetric Solutions of PT-/non-PT-symmetric and Non--Hermitian Central Potentials via Hamiltonian Hierarchy Method . . . . . . . . . . . . 533--540 A. Abad and S. C. Cardona and J. I. Torregrosa and F. López and J. Navarro-Laboulais On Transfer Function Formalism for Chemical Reactor Monitoring by Continuous Flow Techniques . . . . . . . 541--564 S. Fraga and J. M. García de la Vega and E. S. Fraga Molecular Schrödinger--Riccati Calculations: The Potential Energy Curve of the Hydrogen Molecule . . . . . . . . 565--573 Xuncheng Huang and Lemin Zhu A Three Dimensional Chemostat with Quadratic Yields . . . . . . . . . . . . 575--588 H. Heiberg-Andersen and A. T. Skjeltorp Stability of Conjugated Carbon Nanocones 589--604 M. I. Nelson and H. S. Sidhu Analysis of a Chemostat Model with Variable Yield Coefficient . . . . . . . 605--615 Tomislav Dosli\'c Perfect Matchings in Bipartite Lattice Animals: Lower Bounds and Realizability 617--627 Mário N. Berberan-Santos Properties of the Mittag-Leffler Relaxation Function . . . . . . . . . . 629--635 Telhat Özdogan Reply to ``Comment on `Calculation of Two-center Nuclear Attraction Integrals over Integer and Noninteger $N$-Slater-type Orbitals in Nonlined-up Coordinate Systems'\,'' . . . . . . . . 637--640 Mohammad Moharerrzadeh and Pancracio Palting and Lue-Yung Chow Chiu Addition Theorem and Matrix Elements of Radiative Multipole Operators . . . . . 641--656 J. H. Merkin The Effect of an Electric Field on Reaction Fronts in Autocatalytic Systems 657--670 Ramon Carbó-Dorca Molecular Nuclear Fields: A Na\"\ive Perspective . . . . . . . . . . . . . . 671--676 Mei Lu and Lian-zhu Zhang and Feng Tian On the Randi\'c Index of Acyclic Conjugated Molecules . . . . . . . . . . 677--684 Wenyong Jiang and Zhengxia Chen and Yunhong Liu and Haifeng Zou and Junfeng Li and Hongyan Wang and Wenyong Jiang Computer Simulation of Surface Tension for Complex Emulsion System . . . . . . 685--693 B. A. Mamedov and Z. Merdan and I. M. Askerov Evaluation of Generalized Exponential Integrals using Multinomial Expansion Theorems . . . . . . . . . . . . . . . . 695--700 Kazimierz Darowicki and Waldemar Felisiak and Artur Zieli\'nski Application of Discrete Wavelet Transform in the Analysis of Nonlinear Chemical System . . . . . . . . . . . . 701--711
V. V. Gubernov and H. S. Sidhu and G. N. Mercer Combustion waves in a model with chain branching reaction . . . . . . . . . . . 1--14 Dávid Papp and Béla Vizvári Effective solution of linear Diophantine equation systems with an application in chemistry . . . . . . . . . . . . . . . 15--31 Michael J. Bucknum and Eduardo A. Castro On topological form in structures . . . 33--46 S. Gluzman and V. I. Yukalov Self-similar power transforms in extrapolation problems . . . . . . . . . 47--56 Mohammad Moharerrzadeh and Pancracio Palting and Lue-Yung Chow Chiu Addition theorem and matrix elements of radiative multipole operators . . . . . 57--72 D. E. Devadoss and V. A. Volpert Modeling isothermal free-radical frontal polymerization with gel effect using free volume theory, with and without inhibition . . . . . . . . . . . . . . . 73--105 Jordi Mestres and Gerald M. Maggiora Putting molecular similarity into context: asymmetric indices for field-based similarity measures . . . . 107--118 Sarah Michele Rajtmajer and Ante Milicevi\'c and Nenad Trinajsti\'c and Milan Randi\'c and Damir Vukicevi\'c On the complexity of Archimedean solids 119--132 Yue-Ying Qi and Xue-Shen Liu and Xiao-Yan Liu and Pei-Zhu Ding Ionization of $1$-D model atom in an intense laser field based on asymptotic boundary conditions and symplectic algorithm . . . . . . . . . . . . . . . 133--149 Tomislav P. Zivkovi\'c Interaction of an isolated state with an infinite quantum system containing several one-parameter eigenvalue bands: II. time-dependent case . . . . . . . . 151--176 Teik-Cheng Lim Application of binomial coefficients in representing central difference solution to a class of PDE arising in chemistry 177--186 Zhang Shimin A Generalized Formula to Predict the Direction of an Equilibrium Shift . . . 187--199 Christopher G. Jesudason An Energy Interconversion Principle Applied in Reaction dynamics for the determination of equilibrium standard states . . . . . . . . . . . . . . . . . 201--230 Wen-Huan Wang and An Chang and Lian-Zhu Zhang and Dong-Qiang Lu Unicyclic Hückel molecular graphs with minimal energy . . . . . . . . . . . . . 231--241
Guang-hui Cai Moment inequalities and convergence rates in the strong laws for $ \rho^-$-mixing random fields . . . . . . 243--251 I. I. Guseinov One-range addition theorems for combined Coulomb and Yukawa like central and noncentral interaction potentials and their derivatives . . . . . . . . . . . 253--258 Ivan Gutman and Miodrag Mateljevi\'c Note on the Coulson integral formula . . 259--266 Ramon Carbó-Dorca A Discussion on the Einstein--Podolsky--Rosen (EPR) Effect in a Unique Wavefunction Quantum Mechanical Framework . . . . . . . . . . 267--279 Xuncheng Huang and Yuanming Wang and Lemin Zhu Competition in the bioreactor with general quadratic yields when one competitor produces a toxin . . . . . . 281--294 Tomislav P. Zivkovi\'c Interaction of an isolated state with an infinite quantum system containing several one-parameter eigenvalue bands: I. Time-independent case . . . . . . . . 295--344 R. Baronas and J. Kulys and F. Ivanauskas Computational Modelling of Biosensors with Perforated and Selective Membranes 345--362 Guillermo Restrepo and Héber Mesa and José L. Villaveces On the Topological Sense of Chemical Sets . . . . . . . . . . . . . . . . . . 363--376 Yan Huang and Xiao-Song Yang Numerical analysis on the complex dynamics in a chemical system . . . . . 377--387 Weigen Yan and Yeong-Nan Yeh Connections between Wiener index and matchings . . . . . . . . . . . . . . . 389--399 Guillermo Restrepo and Eugenio J. Llanos and Héber Mesa Topological Space of the Chemical Elements and its Properties . . . . . . 401--416 Dong Ruan Two-boson Realizations of the Polynomial Angular Momentum Algebra and Some Applications . . . . . . . . . . . . . . 417--440 Zhang Shimin Influence of Substance on the Equilibrium Translation Rate for the Isothermal and Isobaric Chemical Reactions of Ideal gases . . . . . . . . 441--450
Chunli Zhang and Xueshen Liu and Peizhu Ding and Yueying Qi The Enhancement of Efficiency of High-order Harmonic in Intense Laser Field Based on Asymptotic Boundary Conditions and Symplectic Algorithm . . 451--463 Bo Zhou and Feng Li On minimal energies of trees of a prescribed diameter . . . . . . . . . . 465--473 Emili Besalú and J. Vicente de. Julián-Ortiz and Monica Iglesias and Lionello Pogliani An overlooked property of plot methods 475--484 Jorge Ricardo Letelier D. and Alejandro Toro-Labbé The Linear Combination of Vibrational Wave Functions (LCVW) Method in a Morse--Gaussian Double Well Molecular Potential . . . . . . . . . . . . . . . 485--494 Ramon Carbó-Dorca and Emili Besalú Generation of Molecular Fields, Quantum Similarity Measures and Related Questions . . . . . . . . . . . . . . . 495--510 Vipin Kumar and A. K. Madan Application of Graph Theory: Prediction of Cytosolic Phospholipase $ A_2 $ Inhibitory Activity of Propan-$2$-ones 511--521 George Michael On a Singular Sturm--Liouville Problem in the Theory of Molecular Vibrations 523--539 Alexandre Carlos Camacho Rodrigues Extension of the modified Sanderson method to ternary mixed oxides derived from hydrotalcite-like compounds and its correlation to CO$_2$ (TPD-CO$_2$) desorption peak maxima . . . . . . . . . 541--549 Ramon Carbó-Dorca Descriptors and Probability Distributions in MO Theory: Weighted Mulliken Matrices and Molecular Quantum Similarity Measures . . . . . . . . . . 551--591 Sasan Karimi and Marty Lewinter On the Properties of Convex Multilayered Cyclofusene . . . . . . . . . . . . . . 593--596 R. Bruce. King and Mircea V. Diudea The Chirality of Icosahedral Fullerenes: a Comparison of the Tripling (leapfrog), Quadrupling (chamfering), and Septupling (Capra) Transformations . . . . . . . . 597--604 Khaled Salem and Hernán Abeledo Alternative Integer--Linear-Programming Formulations of the Clar Problem in Hexagonal Systems . . . . . . . . . . . 605--610 Michael J. Bucknum and Eduardo A. Castro Hexagonite: A Hypothetical Organic Zeolite . . . . . . . . . . . . . . . . 611--628 Jiawei Luo and Bo Liao and Renfa Li and Wen Zhu RNA Secondary Structure $3$D Graphical Representation Without Degeneracy . . . 629--636 O. Tapia Can chemistry be derived from quantum mechanics? Chemical dynamics and structure . . . . . . . . . . . . . . . 637--669
J. Vigo-Aguiar and B. A. Wade Preface . . . . . . . . . . . . . . . . 1--2 Ramón Escobedo and Luis L. Bonilla Numerical Methods for a Quantum Drift-diffusion Equation in Semiconductor Physics . . . . . . . . . 3--13 Manuel Urbano Cuadrado and Gonzalo Cerruela García and Irene Luque Ruiz and Miguel Ángel Gómez-Nieto A Method for Clustering and Screening of Long-dimensional Chemical Data Based on Fingerprints and Similarity Measurements 15--27 L. Bayón and J. M. Grau and M. M. Ruiz and P. M. Suárez Optimization of SO$_2$ and NO$_x$ Emissions in Thermal Plants . . . . . . 29--41 T. Levitina and E. J. Brändas Filter Diagonalization with Finite Fourier Transform Eigenfunctions . . . . 43--47 P. Alonso and R. Cortina and I. Díaz and J. Ranilla Analyzing Scalability of Neville Elimination . . . . . . . . . . . . . . 49--61 M. Ángeles Pérez García The Nosé-Hoover Thermostat in Molecular Dynamics for Nuclear Matter . . . . . . 63--69 Jesús Vigo-Aguiar and Higinio Ramos A New Eighth-order $A$-stable Method for Solving Differential Systems Arising in Chemical Reactions . . . . . . . . . . . 71--83 Dzevad Belki\'c and Karen Belki\'c Mathematical Optimization of in vivo NMR Chemistry Through the Fast Padé Transform: Potential Relevance for Early Breast Cancer Detection by Magnetic Resonance Spectroscopy . . . . . . . . . 85--103
Victor A. Nicholson Twisted Surfaces . . . . . . . . . . . . 105--117 Victor A. Snyder Mass Variables and Chemical Potentials in the Gibbs and De Donder Formulations of Chemical Equilibrium . . . . . . . . 119--134 Huiqing Liu and Xiangfeng Pan and Jun-Ming Xu On the Randi\'c Index of Unicyclic Conjugated Molecules . . . . . . . . . . 135--143 Lijie Wang and Liqin Wang and Shigeru Arimoto and Paul G. Mezey Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins 145--153 Darko Veljan and Damir Vukicevi\'c On Acyclic Molecular Graphs with Prescribed Numbers of Edges that Connect Vertices with given Degrees . . . . . . 155--178 I. I. Guseinov and B. A. Mamedov Evaluation of the Boys Function using Analytical Relations . . . . . . . . . . 179--183 Ming Ji and Chun Li TB-curve, a New $2$-D Graphical Representation of DNA Sequences . . . . 185--193
T. E. Simos Preface . . . . . . . . . . . . . . . . 195--195 Didier Begue and Neil Gohaud and Ross Brown and Claude Pouchan An single program multiple data strategy for calculation of anharmonic vibrations 197--211 Gonzalo Cerruela García and Irene Luque Ruiz and Miguel Ángel Gómez-Nieto Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces . . . . . . 213--231 Anastasios Haskopoulos and George Maroulis Interaction dipole moment in Rg--Xe (Rg = He, Ne, Ar, and Kr) heterodiatoms from conventional ab initio and density functional theory calculations . . . . . 233--241 Wei Hua and Xueshen Liu and Peizhu Ding Numerical solution for the Gross--Pitaevskii equation . . . . . . . 243--255 Th. Monovasilis and Z. Kalogiratou and Th. Monovasilis and T. E. Simos Trigonometrically fitted and exponentially fitted symplectic methods for the numerical integration of the Schrödinger equation . . . . . . . . . . 257--267 G. Psihoyios and T. E. Simos The numerical solution of the radial Schrödinger equation via a trigonometrically fitted family of seventh algebraic order Predictor--Corrector methods . . . . . . 269--293 Piotr Romiszowski and Andrzej Sikorski Properties of star-branched and linear chains in confined space: a computer simulation study . . . . . . . . . . . . 295--303 T. E. Simos A four-step exponentially fitted method for the numerical solution of the Schrödinger equation . . . . . . . . . . 305--318 Ming-Hu Wu and Wei-Dong Zou Electronic structure of the organic half-metallic magnet: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl 319--325
Michael J. Bucknum and Eduardo A. Castro On topological form in structures . . . 327--340 Michael J. Bucknum and Eduardo A. Castro Dynamic Elasticity of Cubic Diamond . . 341--347 Juliano B. Francisco and José Mario Martínez and Leandro Martínez Density-based Globally Convergent Trust-region Methods for Self-consistent Field Electronic Structure Calculations 349--377 Chunhui Lu and Weimin Guo and Xiaofang Hu and Yang Wang and Chunsheng Yin A Novel Lu Index to QSPR Studies of Aldehydes and Ketones . . . . . . . . . 379--388
Bijoy K. Dey and Stuart Bothwell and Paul W. Ayers Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions . . . . . . . . . . . . . . . 1--25 Georges H. Wagni\`ere On the Chirality of Torus Curves and Knots . . . . . . . . . . . . . . . . . 27--31 Aimei Yu and Xuezheng Lv The Merrifield--Simmons Indices and Hosoya Indices of Trees with $k$ Pendant Vertices . . . . . . . . . . . . . . . . 33--43 Huiqing Liu and Mei Lu and Feng Tian Some upper bounds for the energy of graphs . . . . . . . . . . . . . . . . . 45--57 Sasan Karimi and Marty Lewinter and Sudesh Kalyanswamy On the equitability of multiply-connected monolayered cyclofusene . . . . . . . . . . . . . . 59--61 Hanyuan Deng and Shubo Chen and Jie Zhang The PI index of phenylenes . . . . . . . 63--69 Mário N. Berberan-Santos Computation of One-sided Probability Density Functions from their Cumulants 71--77 Z. A. Anastassi and T. E. Simos A Family of Exponentially-fitted Runge--Kutta Methods with Exponential Order Up to Three for the Numerical Solution of the Schrödinger Equation . . 79--100
Frantisek Kardos Tetrahedral Fulleroids . . . . . . . . . 101--111 Shi-Xing Liu and Ya-Qiu Lang and Xue-Shen Liu and Pei-Zhu Ding and Yue-Ying Qi Classical Dynamics of H$_2^+$ in an Intense Laser Field by Using the Symplectic Method . . . . . . . . . . . 113--122 Heping Zhang and Dong Ye An Upper Bound for the Clar Number of Fullerene Graphs . . . . . . . . . . . . 123--133 Teik-Cheng Lim Application of Extended-Rydberg Parameters for Extracting the $2$-Body Portion of Kaxiras--Pandey Function . . 135--142 Xiufang Xu and Guichang Wang and Xuezhuang Zhao and Yinming Pan and Yunxiao Liang and Zhenfeng Shang Fuzzy Symmetries for Linear Molecules and their Molecular Orbitals . . . . . . 143--160 Lian-Zhu Zhang and Mei Lu and Feng Tian Maximum Randi\'c index on Trees with $k$-pendant Vertices . . . . . . . . . . 161--171 Hongbo Hua and Hanyuan Deng On Unicycle Graphs with Maximum and Minimum Zeroth-order General Randi\'c Index . . . . . . . . . . . . . . . . . 173--181 Tomislav Dosli\'c Fullerene Graphs with Exponentially Many Perfect Matchings . . . . . . . . . . . 183--192 Pablo R. Duchowicz and Michael J. Bucknum and Eduardo A. Castro New Molecular Descriptors based upon the Euler Equations for Chemical Graphs . . 193--208
Ramon Carbó-Dorca On Einstein--Podolsky--Rosen Paradox . . 209--215 Tomislav Dosli\'c Global Forcing Number of Benzenoid Graphs . . . . . . . . . . . . . . . . . 217--229 Shigeru Arimoto Repeat Space Theory Applied to Carbon Nanotubes and Related Molecular Networks. I . . . . . . . . . . . . . . 231--269 Songjun Li and Wuke Li and Xiao Hao and Pingchu Chen and Guangfu Yang High-throughput Screening: Establishing Mathematical and Physical Models for Bio-target Immobilization . . . . . . . 271--282 Olga Bodroza-Panti\'c Algebraic Structure Count of Some Cyclic Hexagonal-Square Chains on the Möbius Strip . . . . . . . . . . . . . . . . . 283--294 Patrick De Leenheer and David Angeli and Eduardo D. Sontag Monotone Chemical Reaction Networks . . 295--314 M. R. Darafsheh and Y. Farjami and A. R. Ashrafi and M. Hamadanian Full Non-rigid Group of Sponge and Pina 315--326 M. G. Marmorino Comment: Improvement of Weyl's Inequality . . . . . . . . . . . . . . . 327--327
Sameer M. Ikhdair and Ramazan Sever Bound Energy for the Exponential--Cosine-Screened Coulomb Potential . . . . . . . . . . . . . . . 329--341 Sameer M. Ikhdair and Ramazan Sever Bound states of a more general exponential screened Coulomb potential 343--353 Teodora Ivanciuc and Douglas J. Klein and Ovidiu Ivanciuc Posetic Cluster Expansion for Substitution-Reaction Networks and Application to Methylated Cyclobutanes 355--379 Teik-Cheng Lim On the Applicability of Mathematical Constants and Sequences in Intermolecular Potential Energy Functions . . . . . . . . . . . . . . . 381--391 F. García-Molina and J. L. Muñoz and P. A. García-Ruíz and J. N. Rodríguez-López and F. García-Cánovas and J. Tudela and R. Varón A Further Step in the Kinetic Characterisation of the Tyrosinase Enzymatic System . . . . . . . . . . . . 393--406 H. Taseli and H. Alici The Laguerre Pseudospectral Method for the Reflection Symmetric Hamiltonians on the Real Line . . . . . . . . . . . . . 407--416 A. V. Luzanov and Dmitry Nerukh Simple One-electron Invariants of Molecular Chirality . . . . . . . . . . 417--435
Dzevad Belki\'c and Karen Belki\'c Decisive role of mathematical methods in early cancer diagnostics: optimized Padé-based magnetic resonance spectroscopy . . . . . . . . . . . . . . 1--35 Peter E. John and Padmakar V. Khadikar and Jyoti Singh A Method of Computing the PI Index of Benzenoid Hydrocarbons Using Orthogonal Cuts . . . . . . . . . . . . . . . . . . 37--45 Bo Liao and Renfa Li and Wen Zhu and Xuyu Xiang On the Similarity of DNA Primary Sequences Based on $5$-D Representation 47--57 Arteum D. Bochevarov and C. David Sherrill Some Simple Results Following from Löwdin's Partitioning Technique . . . . . 59--64 Xianyue Li and Heping Zhang Characterizations for Some Types of DNA Graphs . . . . . . . . . . . . . . . . . 65--79 Jianxiu Hao Estimate the Distance of Genome Rearrangements by Reversals . . . . . . 81--92 Teik-Cheng Lim Combination of pi and Golden Ratio in Lennard-Jones-Type and Morse-Type Potential Energy Functions . . . . . . . 93--101
Ivan Gutman and Weigen Yan and Yeong-Nan Yeh and Bo-Yin Yang Generalized Wiener indices of zigzagging pentachains . . . . . . . . . . . . . . 103--117 Hongzhuan Wang and Hanyuan Deng Unicycle Graphs with Maximum Generalized Topological Indices . . . . . . . . . . 119--124 Yanqiu Zeng and Fuji Zhang Extremal Polyomino Chains on $k$-matchings and $k$-independent Sets 125--140 Al. Ivanov The Structure of Chemical Particles . . 141--152 S. Sauerbrei and P. J. Plath Diffusion Without Constraints . . . . . 153--175 I. I. Guseinov Combined Open Shell Hartree--Fock Theory of Atomic-Molecular and Nuclear Systems 177--189 Feliksas Ivanauskas and Aivaras Kareiva and Bogdan Lapcun Diffusion and Reaction Rates of the Yttrium Aluminium Garnet Synthesis using Different Techniques . . . . . . . . . . 191--199 Telhat Özdogan Unified Treatment for Arbitrary-rank Cartesian Electric and Magnetic Multipole Moment Operators . . . . . . . 201--214 Shinsaku Fujita Sphericities of Double Cosets, Double Coset Representations, and Fujita's Proligand Method for Combinatorial Enumeration of Stereoisomers . . . . . . 215--263 Xuezhuang Zhao and Xiufang Xu and Guichang Wang and Yinming Pan and Zhenfeng Shang and Ruifang Li The Fuzzy D2h-symmetries of Ethylene Tetra-halide Molecules and their Molecular Orbitals . . . . . . . . . . . 265--288
Gholamreza Faridfathi and Ramazan Sever Supersymmetric solutions of PT-/non-PT-symmetric and non-Hermitian screened Coulomb potential via Hamiltonian hierarchy inspired variational method . . . . . . . . . . . 289--296 Mei Lu and Jinwu Gao On the Randi\'c Index of Quasi-tree Graphs . . . . . . . . . . . . . . . . . 297--310 Wen-Huan Wang and An Chang and Dong-Qiang Lu Unicyclic Graphs Possessing Kekulé Structures with Minimal Energy . . . . . 311--320 R. Baronas and F. Ivanauskas and J. Kulys Computational Modelling of the Behaviour of Potentiometric Membrane Biosensors 321--336 Emin Öztekin and Selda Özcan Overlap Integrals Between Irregular Solid Harmonics and STOs Via the Fourier Transform Methods . . . . . . . . . . . 337--351 Balakrishnan Viswanathan and Christopher J. Barden and Russell J. Boyd A Non--Born--Oppenheimer Self-consistent Field Method . . . . . . . . . . . . . . 353--365 Michael J. Bucknum and Eduardo A. Castro Some Comments on the Matter Wave--Light Wave Hypothesis . . . . . . . . . . . . 367--372 Michael J. Bucknum and Eduardo A. Castro Some Comments on the Topological Features of Some $3$-, $4$-connected Networks and their Relationships with the Numbers $e$ and $ \pi $ . . . . . . 373--376 G. Indulal and A. Vijayakumar Energies of some Non-regular Graphs . . 377--386 Cevdet Tezcan and Ramazan Sever Exact Solutions of the Schrödinger Equation with Position-dependent Effective Mass via General Point Canonical Transformation . . . . . . . . 387--395 Rados\law Szmytkowski Recurrence and Differential Relations for Spherical Spinors . . . . . . . . . 397--413 I. I. Guseinov Expansion Formulae for Two-center Integer and Noninteger $n$ STO Charge Densities and their Use in Evaluation of Multi-center Integrals . . . . . . . . . 415--422 Jianping Ou On Extremal Unicyclic Molecular Graphs with Prescribed Girth and Minimal Hosoya Index . . . . . . . . . . . . . . . . . 423--432 Padmakar V. Khadikar and Jyoti Singh and Maya Ingle Topological Estimation of Aromatic Stabilities of Polyacenes and Helicenes: Modeling of Resonance Energy and Benzene Character . . . . . . . . . . . . . . . 433--446 O. Sánchez and H. Herrero and S. Hoyas and A. E. Mucientes Mathematical Modeling of Ru(VI)-catalyzed Oxidation of Alcohols by Hexacyanoferrate(III) . . . . . . . . 447--459 Sameer M. Ikhdair and Ramazan Sever Approximate Eigenvalue and Eigenfunction Solutions for the Generalized Hulthén Potential with any Angular Momentum . . 461--471 Xiaoxia Wang and Xiaofeng Guo On the Ordering of a Class of Graphs with Respect to their Matching Numbers 473--480 Shinsaku Fujita Group-theoretical Foundations for the Concept of Mandalas as Diagrammatical Expressions for Characterizing Symmetries of Stereoisomers . . . . . . 481--534 Th. Monovasilis and T. E. Simos New Second-order Exponentially and Trigonometrically Fitted Symplectic Integrators for the Numerical Solution of the Time-independent Schrödinger Equation . . . . . . . . . . . . . . . . 535--545 Junmeng Cai and Liqun Ji Pattern Search Method for Determination of DAEM Kinetic Parameters from Nonisothermal TGA Data of Biomass . . . 547--553 Shubo Chen and Hanyuan Deng Extremal $ (n, n + 1)$-graphs with respect to zeroth-order general Randi\'c index . . . . . . . . . . . . . . . . . 555--564 Zheng Yan and Huiqing Liu and Heguo Liu Sharp Bounds for the Second Zagreb Index of Unicyclic Graphs . . . . . . . . . . 565--574 Damir Vukieevi\'c and Nenad Trinajsti\'c On the Anti-forcing Number of Benzenoids 575--583 Mário N. Berberan-Santos Expressing a Probability Density Function in Terms of another PDF: A Generalized Gram--Charlier Expansion . . 585--594 Liwei Liu and Tianming Wang On 3D graphical representation of RNA secondary structures and their applications . . . . . . . . . . . . . . 595--602 I. A. Howard and C. Amovilli and N. Gidopoulos and N. H. March Exactly solvable model mimicking the H$_2$ molecule in the limit of large nuclear masses . . . . . . . . . . . . . 603--615 Erwin Lijnen and Arnout Ceulemans and Patrick W. Fowler and Michel Deza The Undecakisicosahedral Group and a $3$-regular Carbon Network of Genus $ 26$ . . . . . . . . . . . . . . . . . . 617--644 Xuncheng Huang and Lemin Zhu A note on competition in the bioreactor with toxin . . . . . . . . . . . . . . . 645--659 Tamás Gál The mathematics of functional differentiation under conservation constraint . . . . . . . . . . . . . . . 661--676 B. A. Mamedov and Z. Merdan and I. M. Askerov Evaluation of generalized exponential integrals using multinomial expansion theorems . . . . . . . . . . . . . . . . 677--677
Haizhen Ren and Fuji Zhang Double hexagonal chains with maximal Hosoya index and minimal Merrifield--Simmons index . . . . . . . 679--690 Jacques Gabarro-Arpa A Central Partition of Molecular Conformational Space. III. Combinatorial Determination of the Volume Spanned by a Molecular System . . . . . . . . . . . . 691--706 H. Heiberg-Andersen and A. T. Skjeltorp Spectra of Conic Carbon Radicals . . . . 707--727 Xueliang Li and Jianbin Zhang and Bo Zhou On unicyclic conjugated molecules with minimal energies . . . . . . . . . . . . 729--740 Alemdar Hasanov and Safak Hasanoglu Relationship between current response and time in ion transport problem including diffusion and convection. 1. An analytical approach . . . . . . . . . 741--751 M. E. Fuentes and E. Valero and M. García-Moreno and E. Vique and R. Varón Kinetic analysis of the mechanism of plasminogen activation by streptokinase 753--774 Xueliang Li and Jianbin Zhang and Bo Zhou The spread of unicyclic graphs with given size of maximum matchings . . . . 775--788 R. Varón and M. Garcia-Moreno and J. Masiá-Pérez and F. García-Molina and F. García-Cánovas and E. Arias and E. Arribas and F. García-Sevilla An alternative analysis of enzyme systems based on the whole reaction time: evaluation of the kinetic parameters and initial enzyme concentration . . . . . . . . . . . . . 789--813 Miros\law Kwiatkowski Employing the new computer LBET class models with multivariant fitting to the analysis of single and double adsorption isotherms generated by the selected classical equations in different relative pressures . . . . . . . . . . . 815--835 Shulin Sun and Lansun Chen Dynamic behaviors of Monod type chemostat model with impulsive perturbation on the nutrient concentration . . . . . . . . . . . . . 837--847 Jianxiu Hao An algorithm for reversal median problem 849--857 Christopher G. Jesudason Model hysteresis dimer molecule I: Equilibrium properties . . . . . . . . . 859--891 Christopher G. Jesudason Model hysteresis dimer molecule II: deductions from probability profile due to system coordinates . . . . . . . . . 893--908 Gunnar Brinkmann and Christian Grothaus and Ivan Gutman Fusenes and benzenoids with perfect matchings . . . . . . . . . . . . . . . 909--924 Vipin Kumar and A. K. Madan Application of graph theory: Models for prediction of carbonic anhydrase inhibitory activity of sulfonamides . . 925--940 Jie Zhang and Hanyuan Deng and Shubo Chen Second order Randi\'c index of phenylenes and their corresponding hexagonal squeezes . . . . . . . . . . . 941--947 Junmeng Cai and Fang He and Fusheng Yao Nonisothermal $n$th-order DAEM equation and its parametric study --- use in the kinetic analysis of biomass pyrolysis 949--956 Shou-Zhong Wang and Rong Si Chen Regular generalized polyomino graphs . . 957--967 J. Navarro-Laboulais and F. López and J. I. Torregrosa and S. C. Cardona and A. Abad Transient response, model structure and systematic errors in hybrid respirometers: structural identifiability analysis based on OUR and DO measurements . . . . . . . . . . 969--990 I. I. Guseinov Unified treatment of complete orthonormal sets of functions in coordinate, momentum and four-dimensional spaces and their expansion and one-range addition theorems . . . . . . . . . . . . . . . . 991--1001 Dorota Bieli\'nska-Waz and Piotr Waz and Subhash C. Basak Similarity studies using statistical and genetical methods . . . . . . . . . . . 1003--1013 Bo Liao and Wen Zhu and Pengcheng Li On a four-dimensional representation of RNA secondary structures . . . . . . . . 1015--1022 A. Abbas and A. Bouabdellah Theoretical description of the interactions between a mixture of vapors and a set of chemical sensors by variable temperature . . . . . . . . . . 1023--1030 Shahram Yousefi and Ali Reza Ashrafi An exact expression for the Wiener index of a TUC$_4$C$_8$(R) nanotorus . . . . . 1031--1039 Haizhen Ren and Fuji Zhang Double hexagonal chains with minimal total $ \pi $-electron energy . . . . . 1041--1056 Wenshui Lin and Xiaofeng Guo On the largest eigenvalues of trees with perfect matchings . . . . . . . . . . . 1057--1067 R. Naujikas and A. Malinauskas and F. Ivanauskas Modeling of electrocatalytic processes at conducting polymer modified electrodes . . . . . . . . . . . . . . . 1069--1084 Jo Fenstad Deciphering the hidden Pascal code of Guggenheim's quasichemical model. Overcoming computational limitations by use of Pascal's triangle . . . . . . . . 1085--1100 Uduzei F. Edgal Partial nearest neighbor PDF for multi-component material systems . . . . 1101--1134 Maya Mincheva and David Siegel Nonnegativity and positiveness of solutions to mass action reaction-diffusion systems . . . . . . . 1135--1145
Al. Ivanov Energy-time uncertainty relations and time operators . . . . . . . . . . . . . 1--11 Jie Zhang and Hanyuan Deng Third order Randi\'c index of phenylenes 12--18 Hanyuan Deng and Shubo Chen PI indices of pericondensed benzenoid graphs . . . . . . . . . . . . . . . . . 19--25 Chun Li and Jun Wang Similarity analysis of DNA sequences based on the generalized LZ complexity of (0,1)-sequences . . . . . . . . . . . 26--31 Lane Clark and Ivan Gutman The exponent in the general Randi\'c index . . . . . . . . . . . . . . . . . 32--44 Wai Chee Shiu and Heping Zhang A complete characterization for $k$-resonant Klein-bottle polyhexes . . 45--59 Zikai Tang and Hanyuan Deng The (n,n)-graphs with the first three extremal Wiener indices . . . . . . . . 60--74 Hanyuan Deng and Shubo Chen and Jie Zhang The Merrifield--Simmons index in $ (n, n + 1)$-graphs . . . . . . . . . . . . . . 75--91 Metin Aktas and Ramazan Sever Effective mass Schrödinger equation for exactly solvable class of one-dimensional potentials . . . . . . . 92--100 E. H. Flach and J. Norbury and S. Schnell Limit cycles in the presence of convection: a first-order analysis . . . 101--110 Patrick Bultinck and Marcos Mandado and Ricardo Mosquera The pseudo-$ \pi $ method examined for the computation of multicenter aromaticity indices . . . . . . . . . . 111--118 Hanyuan Deng The smallest Hosoya index in $ (n, n + 1)$-graphs . . . . . . . . . . . . . . . 119--133 Zhongbin Qi and Heping Zhang A note on the cyclical edge-connectivity of fullerene graphs . . . . . . . . . . 134--140 Shinsaku Fujita Combinatorial enumeration of three-dimensional trees as stereochemical models of alkanes: an approach based on Fujita's proligand method and dual recognition as uninuclear and binuclear promolecules 141--201 Hongzhuan Wang and Hongbo Hua Unicycle graphs with extremal Merrifield--Simmons Index . . . . . . . 202--209 Fengyan Wang and Guoping Pang and Lansun Chen Study of a Monod--Haldene type food chain chemostat with pulsed substrate 210--226 Zsófia Szalay and Péter R. Surján Distorted $s$-type orbitals: the H$^+_2$ problem revisited . . . . . . . . . . . 227--236 H. Taseli On the special values of monic polynomials of hypergeometric type . . . 237--251 V. N. Shulyk and O. V. Klymenko and I. B. Svir Numerical solution of stiff ODEs describing complex homogeneous chemical processes . . . . . . . . . . . . . . . 252--264 R. F. Nalewajski Entropic bond indices from molecular information channels in orbital resolution: ground-state systems . . . . 265--284 Paul W. Ayers The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons 285--303 Teik-Cheng Lim Potential energy function based on the narcissus constant, its square and its cube . . . . . . . . . . . . . . . . . . 304--313 Péter Szakács and Péter R. Surján Iterative solution of Bloch-type equations: stability conditions and chaotic behavior . . . . . . . . . . . . 314--327 Jianping Ou On acyclic molecular graphs with maximal Hosoya index, energy, and short diameter 328--337 Shulin Sun and Lansun Chen Complex dynamics of a chemostat with variable yield and periodically impulsive perturbation on the substrate 338--349 María F. González and Xavier Giménez and Javier González and Josep Maria Bofill Effective potential, Bohm's potential plus classical potential, analysis of quantum transmission . . . . . . . . . . 350--364 Huimin Li and Xiaoming Bai and Xiao-Song Yang Stability results on a chemical system 365--374 Guang-hui Cai Estimation of partial linear error-in-variables models for $ \rho^- $-mixing dependence data . . . . . . . . 375--385 Ray Hefferlin Discrete vector calculus on periodic systems of atoms and molecules . . . . . 386--394 Dzevad Belki\'c and Karen Belki\'c Mathematical modeling of an NMR chemistry problem in ovarian cancer diagnostics . . . . . . . . . . . . . . 395--425
I. I. Guseinov Use of Cartesian coordinates in evaluation of multicenter multielectron integrals over Slater type orbitals and their derivatives . . . . . . . . . . . 427--434 Chun-Sheng Jia and Liang-Zhong Yi and Yu Sun Position-dependent effective mass Schrödinger equations for PT-symmetric potentials . . . . . . . . . . . . . . . 435--446 Mingjing Sun and Lansun Chen Analysis of the dynamical behavior for enzyme-catalyzed reactions with impulsive input . . . . . . . . . . . . 447--456 Hongwei Wang and Dong Ye and Heping Zhang and Hongwei Wang The forcing number of toroidal polyhexes 457--475 Feng Li and Bo Zhou Minimal energy of unicyclic graphs of a given diameter . . . . . . . . . . . . . 476--484 Xuezhuang Zhao and Guichang Wang and Xiufang Xu and Yinming Pan and Ruifang Li and Zhengfeng Shang and Zucheng Li The fuzzy $ D_{6h} $-symmetries of azines molecules and their molecular orbitals . . . . . . . . . . . . . . . . 485--507 Ernesto Estrada and Adelio R. Matamala GTI-space: the space of generalized topological indices . . . . . . . . . . 508--517 Tomislav P. Zivkovi\'c Interaction of a finite quantum system with an infinite quantum system that contains a single one-parameter eigenvalue band . . . . . . . . . . . . 518--600 Fengyan Wang and Guoping Pang and Jin Hui Analysis of a Monod--Haldene type food chain chemostat with seasonally variably pulsed input and washout . . . . . . . . 601--619 Pablo R. Duchowicz and Eduardo A. Castro and Francisco M. Fernández Application of a novel ranking approach in QSPR--QSAR . . . . . . . . . . . . . 620--636 Junmeng Cai and Ronghou Liu Dependence of the frequency factor on the temperature: a new integral method of nonisothermal kinetic analysis . . . 637--646 Tomislav Dosli\'c Saturation number of fullerene graphs 647--657 Shigeru Arimoto Repeat space theory applied to carbon nanotubes and related molecular networks. II . . . . . . . . . . . . . . 658--673 Milan Randi\'c and Jure Zupan and Tomaz Pisanski On representation of DNA by line distance matrix . . . . . . . . . . . . 674--692 Jianfeng He and Jing Li The reaction probability and the reaction cross-section of the N($^4$ S) + O$_2$ (X $^3 \Sigma_g^-$) $ \to $ NO(X$^2 \Pi $) + O($^3$P) reaction . . . 693--700 Katrin Peuker and María Belén Ruiz Analytical evaluation of three-center nuclear-attraction integrals over $s$-Slater orbitals for asymmetrical conformations of the centers . . . . . . 701--712 Ji-Ming Guo Sharp upper bounds for total $ \pi $-electron energy of alternant hydrocarbons . . . . . . . . . . . . . . 713--718 Damir Vukicevi\'c and Nenad Trinajsti\'c On the anti-Kekulé number and anti-forcing number of cata-condensed benzenoids . . . . . . . . . . . . . . . 719--726 Maolin Wang and Hongbo Hua and Dongdong Wang The first and second largest Merrifield--Simmons indices of trees with prescribed pendent vertices . . . . 727--736 Hongbo Hua and Maolin Wang and Hongzhuan Wang On zeroth-order general Randi\'c index of conjugated unicyclic graphs . . . . . 737--748 Ramazan Sever and Mahmut Bucurgat and Cevdet Tezcan and Özlem Yesiltas Bound state solution of the Schrödinger equation for Mie potential . . . . . . . 749--755 Milan Randi\'c On a geometry-based approach to protein sequence alignment . . . . . . . . . . . 756--772 Alexandru T. Balaban and Milan Randi\'c and Damir Vukicevi\'c Partition of $ \pi $-electrons between faces of polyhedral carbon aggregates 773--779 Roman F. Nalewajski Chemical bonds through probability scattering: Information channels for intermediate-orbital stages . . . . . . 780--830 Hongbo Hua Hosoya index of unicyclic graphs with prescribed pendent vertices . . . . . . 831--844 Ramazan Sever and Cevdet Tezcan and Metin Aktas and Özlem Yesiltas Exact solution of Schrödinger equation for Pseudoharmonic potential . . . . . . 845--851 Shoujun Xu and Heping Zhang Generalized Hosoya polynomials of hexagonal chains . . . . . . . . . . . . 852--863 Yi Zhang and Jun Wang Volatilities of codons and its application in similarity analysis of biological sequences . . . . . . . . . . 864--873 Mary A. Cox and Thomas S. Hughes and Joanna A. Ellis-Monaghan and Kathleen R. Mondanaro Hydrocarbon links in an octet truss . . 874--891 Sasan Karimi and Marty Lewinter and Sudesh Kalyanswamy Bilayered cyclofusene . . . . . . . . . 892--900
Guoping Pang and Fengyan Wang and Lansun Chen Study of Lotka--Volterra food chain chemostat with periodically varying dilution rate . . . . . . . . . . . . . 901--913 Junmeng Cai and Ronghou Liu Kinetic analysis of solid-state reactions: errors involved in the determination of the kinetic parameters calculated by one type of integral methods . . . . . . . . . . . . . . . . 914--920 Özlem Yesiltas and Ramazan Sever Exponential type complex and non-Hermitian potentials within quantum Hamilton--Jacobi formalism . . . . . . . 921--931 Fenglan Bai and Dachao Li and Tianming Wang A new mapping rule for RNA secondary structures with its applications . . . . 932--943 Cüneyt Berkdemir and Ayse Berkdemir and Ramazan Sever Shape-invariance approach and Hamiltonian hierarchy method on the Woods--Saxon potential for $ \ell \neq 0 $ states . . . . . . . . . . . . . . . . 944--954 Yue Jiang and Mei Lu On the connectivity index of trees . . . 955--965 M. G. Marmorino Alternatives to Bazley's special choice for eigenvalue lower bounds . . . . . . 966--975 Christopher G. Jesudason The form of the rate constant for elementary reactions at equilibrium from MD: framework and proposals for thermokinetics . . . . . . . . . . . . . 976--1023 I. I. Guseinov On the unified treatment of complete orthonormal sets of functions in coordinate, momentum, and four dimensional spaces and their expansion and one-range addition theorems . . . . 1024--1031 C. Della Volpe and S. Siboni Principal component analysis and multicomponent surface free energy theories . . . . . . . . . . . . . . . . 1032--1051 Jing Guo and Xueshen Liu and Bing Yan and Peizhu Ding Classical dynamics of $3$D Hydrogen molecular ion in intense laser fields 1052--1068 Ramon Carbó-Dorca and Patrick Bultinck Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure . . . . . 1069--1075 Ramon Carbó-Dorca Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications . . . . . . . . . 1076--1101 Ramon Carbó-Dorca Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions 1102--1118 B. C. Sanctuary and F. P. Temme Indistinguishability in DR $n$-fold point-sets & their $ \mathcal {S}_n$-invariant dual projective mappings: limitations imposed on Racah--Wigner algebras for Liouville spin dynamics of $ [A]_n$ $X$ multi-invariant NMR systems . . . . . . 1119--1126 Junmeng Cai and Ronghou Liu and Fei Shen Improved version of Doyle integral method for nonisothermal kinetics of solid-state reactions . . . . . . . . . 1127--1133 Jisun Lim Stability of solutions to a reaction diffusion system based upon chemical reaction kinetics . . . . . . . . . . . 1134--1140 Xuezhuang Zhao and Zhengfeng Shang and Guichang Wang and Xiufang Xu and Ruifang Li and Yinming Pan and Zucheng Li Fuzzy space periodic symmetries for polyynes and their cyano-compounds . . . 1141--1162 Damian Trif Matlab package for the Schrödinger equation . . . . . . . . . . . . . . . . 1163--1176 Chun-xin Yuan and Li-wei Liu and Tian-ming Wang and Chun Li On property of the invariant of graphical representations of DNA sequences . . . . . . . . . . . . . . . 1177--1183 Jianfeng He and Jing Li The QCT calculation of the rate constants for the N($^4$S) + O$_2$ (X$^3 \Sigma_g^-$) $ \to $ NO(X$^2 \Pi $) + O($^3$P) reaction . . . . . . . . . . . 1184--1192 Junmeng Cai and Ronghou Liu An improved version of Junmeng--Fang--Weiming--Fusheng approximation for the temperature integral . . . . . . . . . . . . . . . . 1193--1198 Huiqing Liu The proof of a conjecture concerning acyclic molecular graphs with maximal Hosoya index and diameter $4$ . . . . . 1199--1206 Genyuan Li and Herschel Rabitz and Jishan Hu and Zheng Chen and Yiguang Ju Regularized random-sampling high dimensional model representation (RS-HDMR) . . . . . . . . . . . . . . . 1207--1232 Lionello Pogliani Core electrons and hydrogen atoms in chemical graph theory . . . . . . . . . 1233--1255 Hong Zhang and Lansun Chen Toxic action and antibiotic in the chemostat: permanence and extinction of a model with functional response . . . . 1256--1272 Houqin Su and Xuncheng Huang and Xuncheng Huang and Xiaoning Xu Global stability of a three-dimensional bio-reactor with inhibition responses 1273--1284 Miros\law Kwiatkowski Employing the new computer LBET class models with multivariant fitting to the analysis of single and double adsorption isotherms generated by the selected classical equations in different relative pressures . . . . . . . . . . . 1285--1285 Georges H. Wagni\`ere On the chirality of torus curves and knots . . . . . . . . . . . . . . . . . 1286--1286
Dorota Bieli\'nska-W\kaz and Piotr W\kaz Correlations in spectral statistics . . 1287--1300 Izabela K. Zawadzka and Jacek A. Soroka and Marta J. Sawicka and Monika G\kasiorowska An attempt to separate $ A \to B $ process spectra. SEparation by MInimum overLApping Method (SEMILAM) . . . . . . 1301--1317 Morten Gram Pedersen and Alberto Maria Bersani and Enrico Bersani Quasi steady-state approximations in complex intracellular signal transduction networks --- a word of caution . . . . . . . . . . . . . . . . 1318--1344 Teik-Cheng Lim Connection between the Ogilvie and the Murrell--Sorbie potential energy functions . . . . . . . . . . . . . . . 1345--1354 Murad Banaji and Stephen Baigent Electron transfer networks . . . . . . . 1355--1370 Guoping Pang and Yanlai Liang and Fengyan Wang Analysis of Monod type food chain chemostat with $k$-times periodically pulsed input . . . . . . . . . . . . . . 1371--1388 Maolin Wang and Hongbo Hua and Dongdong Wang Minimal energy on a class of graphs . . 1389--1402 Víctor Delgado and Rodolfo Figueroa Existence, uniqueness, and calculation of the physically acceptable solution of a particular case of the Sherman equations . . . . . . . . . . . . . . . 1403--1421 Tomislav Dosli\'c On the existence of multiply connected monolayered cyclofusenes with given parameters . . . . . . . . . . . . . . . 1422--1428 Chunli Zhang and Xueshen Liu and Peizhu Ding The quantitative analysis of enhancement of high-order harmonics in two-color intense laser fields . . . . . . . . . . 1429--1436 Mario N. Berberan-Santos and Evgeny N. Bodunov and Lionello Pogliani The van der Waals equation: analytical and approximate solutions . . . . . . . 1437--1457 Safak Hasanoglu and Arzu Erdem Relationship between current response and time in ion transport problem including diffusion and convection. 2. Numerical approach . . . . . . . . . . . 1458--1469 Fengyan Wang and Shuwen Zhang and Guoping Pang Analysis of a Tessiet type food chain chemostat with $k$-times periodically pulsed input . . . . . . . . . . . . . . 1470--1488 Duangkamon Baowan and James M. Hill Equilibrium locations for nested carbon nanocones . . . . . . . . . . . . . . . 1489--1504 Marco Maioli and Károly Micskei and Luciano Caglioti and Claudia Zucchi and Gyula Pályi Evolution of chirality in consecutive asymmetric autocatalytic reaction cycles 1505--1515 F. Ivanauskas and I. Kaunietis and V. Laurinavicius and J. Razumiene and R. Simkus Apparent Michaelis constant of the enzyme modified porous electrode . . . . 1516--1526 I. I. Guseinov and B. A. Mamedov Accurate evaluation of overlap integrals of Slater type orbitals with noninteger principal quantum numbers using complete orthonormal sets of $ \Psi^{\alpha }$- exponential type orbitals . . . . . . . 1527--1532 Tonghua Zhang and Moses O. Tadé and Yu-Chu Tian and Yanduo Zhang and Johan Utomo Wavelet approach incorporated with optimization for solving stiff systems 1533--1548 Irene Luque Ruiz and Manuel Urbano-Cuadrado and Miguel Ángel Gómez-Nieto Approximate similarity and QSAR in the study of spirosuccinimide type aldose reductase inhibitors . . . . . . . . . . 1549--1559 Dorota Bieli\'nska-W\kaz and Wies\law Nowak and Lukasz Peplowski and Piotr W\kaz and Subhash C. Basak and Ramanathan Natarajan Statistical spectroscopy as a tool for the study of molecular similarity . . . 1560--1572 Teik-Cheng Lim Improved long range relationship between parameters of the Morse and Rydberg potential functions . . . . . . . . . . 1573--1577
Tomislav Dosli\'c Leapfrog fullerenes have many perfect matchings . . . . . . . . . . . . . . . 1--4 R. Bruce King The group-theoretical structure of the atomic $g$ shell: connection with the alternating group $ A_6 $ as $ L_2(9) $ 5--19 Vassilios Fessatidis and Jay D. Mancini and Samuel P. Bowen and Mauricio Campuzano Zero point energy of the Pullen--Edmonds Hamiltonian . . . . . . . . . . . . . . 20--27 E. Öztekin and S. Özcan Evaluation of recurrence relationships and numerical solutions for finite rotation matrix elements by using auxiliary functions . . . . . . . . . . 28--45 Xuezhuang Zhao and Zhenfeng Shang and Zucheng Li and Hongwei Sun and Lan Chen and Guichang Wang and Xiufang Xu and Ruifang Li and Yinming Pan The fuzzy symmetries for linear tri-atomic $ {\rm B} \cdots {\rm A} \cdots {\rm C} $ dynamic systems . . . . 46--74 Hari Pulapaka and David R. Gibson An efficient algorithm for chemical fingerprinting . . . . . . . . . . . . . 75--87 Josef Paldus and Gabriela Thiamová Approximate symmetry-breaking in the independent particle model of monocyclic completely conjugated polyenes . . . . . 88--120 Frantisek Kardos and Riste Skrekovski Cyclic edge-cuts in fullerene graphs . . 121--132 Alemdar Hasanov and Safak Hasanoglu Analytical formulaes and comparative analysis for linear models in chronoamperometry under conditions of diffusion and migration . . . . . . . . 133--141 Richard Sharp and Abhra Mitra and Herschel Rabitz Principles for determining mechanistic pathways from observable quantum control data . . . . . . . . . . . . . . . . . . 142--171 Xingchang Liu and Xiaofan Yang and Yuan Yan Tang Molecular solution to the optimal linear arrangement problem based on DNA computation . . . . . . . . . . . . . . 172--183 Saralees Nadarajah Models for Mandel's formula . . . . . . 184--196 I. I. Guseinov Unified treatment of complete orthonormal sets for exponential type vector orbitals of particles with spin 1 in coordinate, momentum and four-dimensional spaces . . . . . . . . 197--205 Yusen Zhang and Mingshu Tan Visualization of DNA sequences based on $3$DD-Curves . . . . . . . . . . . . . . 206--216 Shuwen Zhang and Dejun Tan Study of a chemostat model with Beddington--DeAngelis functional response and pulsed input and washout at different times . . . . . . . . . . . . 217--227 Ramon Carbó-Dorca A quantum similarity matrix (QSM) Aufbau procedure . . . . . . . . . . . . . . . 228--234 Bo Zhou and Nenad Trinajsti\'c On reciprocal molecular topological index . . . . . . . . . . . . . . . . . 235--243 Gheorghe Craciun and Casian Pantea Identifiability of chemical reaction networks . . . . . . . . . . . . . . . . 244--259 Amlan K. Roy and Abraham F. Jalbout and Emil I. Proynov Accurate calculation of the bound states of Hellmann potential . . . . . . . . . 260--269 Heping Zhang and Dong Ye $k$-resonant toroidal polyhexes . . . . 270--285 Ramon Carbó-Dorca Riemannian three dimensional molecular spaces . . . . . . . . . . . . . . . . . 286--300
Huiqing Liu and Mei Lu and Feng Tian On the Randi\'c Index . . . . . . . . . 301--310 Paul W. Ayers Constraints for hierarchies of many electron distribution functions . . . . 311--323 R. F. Nalewajski and D. Blazewicz and J. Mrozek Compliance approach to coupling between electronic and geometric structures of open and closed molecular systems . . . 325--364 B. A. Mamedov and H. Koç Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin $ \alpha $-radial and Guseinov rotation-angular functions . . . . . . . 365--372 Ramon Carbó-Dorca Smooth function topological structure descriptors based on graph-spectra . . . 373--378 E. Arribas and H. Bisswanger and A. Sotos-Lomas and M. Garcia-Moreno and F. Garcia-Canovas and J. Donoso-Pardo and F. Muñoz-Izquierdo and R. Varon A method, based on statistical moments, to evaluate the kinetic parameters involved in unstable enzyme systems . . 379--404 Haiyan Chen and Fuji Zhang Resistance distance local rules . . . . 405--417 Roman F. Nalewajski Entropic bond-descriptors of molecular information systems in local resolution 419--445 T. E. Simos A family of four-step trigonometrically-fitted methods and its application to the Schrödinger equation 447--466 Guoping Pang and Lansun Chen Analysis of a Beddington--DeAngelis food chain chemostat with periodically varying substrate . . . . . . . . . . . 467--481 T. E. Simos Closed Newton--Cotes trigonometrically-fitted formulae of high order for the numerical integration of the Schrödinger equation . . . . . . . 483--499 Tonghua Zhang and Yu-Chu Tian and Moses O. Tadé Wavelet-based collocation method for stiff systems in process engineering . . 501--513 Duangkamon Baowan and Barry J. Cox and James M. Hill Toroidal molecules formed from three distinct carbon nanotubes . . . . . . . 515--527 R. M. Velasco and F. J. Uribe and E. Pérez-Chavela Stratospheric ozone dynamics according to the Chapman mechanism . . . . . . . . 529--539 Pablo R. Duchowicz and Martín G. Vitale and Eduardo A. Castro Partial Order Ranking for the aqueous toxicity of aromatic mixtures . . . . . 541--549 Junmeng Cai and Ronghou Liu and Caixia Huang Kinetic analysis of nonisothermal solid-state reactions: determination of the kinetic parameters by means of a nonlinear regression method . . . . . . 551--558 Haruo Hosoya and Ivan Gutman Kekulé structures of hexagonal chains-some unusual connections . . . . 559--568 Jun Wang and Yi Zhang Mathematical relations between codon bias indexes and their applications . . 569--575 Guillermo Restrepo and Rainer Brüggemann Dominance and separability in posets, their application to isoelectronic species with equal total nuclear charge 577--602 I. I. Guseinov Application of combined Hartree--Fock--Roothaan theory to molecules with arbitrary number of closed and open shells . . . . . . . . . 603--609 Bo Zhou and Xiaochun Cai and Nenad Trinajsti\'c On Harary index . . . . . . . . . . . . 611--618 Saralees Nadarajah Letter to the Editor . . . . . . . . . . 619--620
Ramon Carbó-Dorca Diagonal coefficient representation of density functions and quantum similarity measures . . . . . . . . . . . . . . . . 621--627 Ramon Carbó-Dorca Molecular quantum similarity measures in Minkowski metric vector semispaces . . . 628--636 Mingjing Sun and Yuanshun Tan and Lansun Chen Dynamical behaviors of the Brusselator system with impulsive input . . . . . . 637--649 Yovani Marrero-Ponce and Francisco Torrens and Ramón García-Domenech and Sadiel E. Ortega-Broche and Vicente Romero Zaldivar Novel $2$D TOMOCOMD--CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications . . . . . . . . 650--673 Guoping Pang and Yanlai Liang and Fengyan Wang Bifurcation and chaos of Tessiet type food chain chemostat with periodically varying substrate . . . . . . . . . . . 674--690 Fengyan Wang and Guoping Pang Competition in a chemostat with Beddington--DeAngelis growth rates and periodic pulsed nutrient . . . . . . . . 691--710 Jerry Ray Dias Isomer enumeration of practical benzenoids . . . . . . . . . . . . . . . 711--724 Damir Vukicevi\'c and Alexandru T. Balaban Note on ordering and complexity of Platonic and Archimedean polyhedra based on solid angles . . . . . . . . . . . . 725--730 Alemdar Hasanov and Safak Hasanoglu Comparative analysis of linear and nonlinear models for ion transport problem in chronoamperometry . . . . . . 731--742 C. Rajamohan and A. Merwyn Jasper D. Reuben and P. Nithiananthi and K. Jayakumar Shape effect of diamagnetic susceptibility of a hydrogenic donor in a nano structured semiconductor systems 743--748 I. I. Guseinov and B. A. Mamedov Evaluation of the auxiliary function $ {G_{-ns}^q} $ using basic overlap integrals over Slater type orbitals . . 749--754 Yovani Marrero-Ponce and Juan Alberto Castillo-Garit and Eduardo A. Castro and Francisco Torrens and Richard Rotondo $3$D-chiral (2.5) atom-based TOMOCOMD--CARDD descriptors: theory and QSAR applications to central chirality codification . . . . . . . . . . . . . . 755--786 Joseph Q. W. Lo and Bernie D. Shizgal Pseudospectral methods of solution of the Schrödinger equation . . . . . . . . 787--801 Roman F. Nalewajski Internal and external eigenvalue problems of Hermitian operators and their use in electronic structure theory 802--815 V. V. Gubernov and H. S. Sidhu and G. N. Mercer and A. V. Kolobov and A. A. Polezhaev The effect of Lewis number variation on combustion waves in a model with chain-branching reaction . . . . . . . . 816--830 Keang Fu and Xiaorong Yang Asymptotics of kernel error density estimators in nonlinear autoregressive models . . . . . . . . . . . . . . . . . 831--838 I. I. Guseinov Unified treatment of complete orthonormal sets of nonrelativistic, quasirelativistic and relativistic sets of spinor wave functions, and Slater spinor orbitals in coordinate, momentum and four-dimensional spaces . . . . . . 839--848 G. Rahamathunissa and L. Rajendran Application of He's variational iteration method in nonlinear boundary value problems in enzyme--substrate reaction diffusion processes: part 1. The steady-state amperometric response 849--861 Lemin Zhu Limit cycles of a three-dimensional bio-reactor with inhibition responses 862--871 Jacques Gabarro-Arpa A central partition of molecular conformational space. IV. Extracting information from the graph of cells . . 872--883 Dzevad Belki\'c and Karen Belki\'c Unequivocal disentangling genuine from spurious information in time signals: clinical relevance in cancer diagnostics through magnetic resonance spectroscopy 884--912 Sasan Karimi and Anthony Delgado and Marty Lewinter Resonance structure counts in parallelogram-like benzenoids with holes 913--916
Paul G. Mezey Editorial . . . . . . . . . . . . . . . 917--917 Christian Brouder A differential identity for Green functions . . . . . . . . . . . . . . . 918--937 Patrick Cassam-Chena\"\i and Frédéric Patras Symmetry-adapted polynomial basis for global potential energy surfaces-applications to XY$_4$ molecules . . . . . . . . . . . . . . . 938--966 Mathieu Lewin On the computation of excited states with MCSCF methods . . . . . . . . . . . 967--980 Patrick Cassam-Chena\"\i and Jean-Marc Chiaramello and Paul G. Mezey Generalisation of a property of Hamiltonians depending linearly upon a parameter: application to a model of inert gas matrix effect on vibrational spectra . . . . . . . . . . . . . . . . 981--987 Brian T. Sutcliffe What mathematicians know about the solutions of Schrödinger Coulomb Hamiltonian. Should chemists care? . . . 988--1008 B. I. Zhilinskií Rearrangement of energy bands: topological aspects . . . . . . . . . . 1009--1022 Paul G. Mezey Charge-conserving electron density averaging for a set of nuclear configurations . . . . . . . . . . . . . 1023--1032
Paul G. Mezey Some dimension problems in molecular databases . . . . . . . . . . . . . . . 1--6 E. J. Janse van Rensburg Thoughts on lattice knot statistics . . 7--38 R. Brak and A. L. Owczarek and A. Rechnitzer Exact solutions of lattice polymer models . . . . . . . . . . . . . . . . . 39--57 R. K. P. Zia and Yong Wu and B. Schmittmann Percolation of a collection of finite random walks: a model for gas permeation through thin polymeric membranes . . . . 58--64 G. N. Ord Counting oriented rectangles and the propagation of waves . . . . . . . . . . 65--71 E. Orlandini and M. C. Tesi Modelling the adsorption of a polymer subject to an elongational force by directed walk models . . . . . . . . . . 72--94 Gian-Luca Oppo Formation and control of Turing patterns and phase fronts in photonics and chemistry . . . . . . . . . . . . . . . 95--112 A. L. Owczarek and R. Brak and A. Rechnitzer Self-avoiding walks in slits and slabs with interactive walls . . . . . . . . . 113--128 Valentino A. Simpao Toward chemical applications of Heaviside Operational Ansatz: exact solution of radial Schrödinger equation for nonrelativistic $N$-particle system with pairwise $ {\frac {1}{r_{ij}}}$ radial potential in quantum phase space 129--140 Katrin Rohlf Stochastic phase-space description for reactions that change particle numbers 141--160 Uriel Octavio Moreles Vázquez and Wataru Shinoda and Preston B. Moore and Chi-cheng Chiu and Steven O. Nielsen Calculating the surface tension between a flat solid and a liquid: a theoretical and computer simulation study of three topologically different methods . . . . 161--174 K. Shiokawa Non-Markovian dynamics and entanglement in quantum Brownian motion . . . . . . . 175--187 Maddalena Venturoli and Eric Vanden-Eijnden and Giovanni Ciccotti Kinetics of phase transitions in two dimensional Ising models studied with the string method . . . . . . . . . . . 188--222 Anthony J. Guttmann and Jesper L. Jacobsen and Iwan Jensen and Sanjay Kumar Modeling force-induced bio-polymer unfolding . . . . . . . . . . . . . . . 223--237 J. Alvarez and C. E. Soteros Higher order Morita approximations for random copolymer localization . . . . . 238--256 Valentino A. Simpao Toward chemical applications of Heaviside Operational Ansatz: exact solution of radial Schrödinger equation for nonrelativistic N-particle system with pairwise $ {\frac {1}{r_{ij}}} $ radial potential in quantum phase space 257--257
Csaba L. Nagy and Mircea V. Diudea Preface . . . . . . . . . . . . . . . . 259--262 Gunnar Brinkmann and Jack E. Graver and Claudia Justus Numbers of faces in disordered patches 263--278 S. Cigher and D. Vukicevi\'c and M. V. Diudea On Kekulé structures count . . . . . . . 279--286 Adina Costescu and Cristina D. Moldovan and Gabriel Katona and Mircea V. Diudea QSAR modeling of human catechol $O$-methyltransferase enzyme kinetics 287--294 Mircea V. Diudea Cluj polynomials . . . . . . . . . . . . 295--308 Mircea V. Diudea Omega polynomial in twisted/chiral polyhex tori . . . . . . . . . . . . . . 309--315 M. V. Diudea and S. Cigher and A. E. Vizitiu and M. S. Florescu and P. E. John Omega polynomial and its use in nanostructure description . . . . . . . 316--329 Mircea V. Diudea and Aniela E. Vizitiu Aromaticity of corazulenic fullerenes 330--353 Mircea V. Diudea Retro-Leapfrog and structure elucidation 354--363 Lorentz Jäntschi and Mircea V. Diudea Subgraphs of pair vertices . . . . . . . 364--371 Klavdija Kutnar and Urban Borstnik and Dragan Marusic and Dusanka Janezic Interconnection networks for parallel molecular dynamics simulation based on Hamiltonian cubic symmetric topology . . 372--385 Erwin Lijnen and Arnout Ceulemans Optimized algorithm to find all symmetry-distinct maps of a graph: application to topology-driven molecular design . . . . . . . . . . . . . . . . . 386--405 Klavdija Kutnar and Dragan Marusic and Damir Vukicevi\'c On decompositions of leapfrog fullerenes 406--416 E. Lijnen and A. Ceulemans and M. V. Diudea and Cs. L. Nagy Double toroids as model systems for carbon nanotube junctions: through-bond currents . . . . . . . . . . . . . . . . 417--430 Klavdija Kutnar and Jelena Sedlar and Damir Vukicevi\'c On the anti-Kekulé number of leapfrog fullerenes . . . . . . . . . . . . . . . 431--441 Cristina D. Moldovan and Adina Costescu and Gabriel Katona and Mircea V. Diudea Application to QSAR studies of $2$-furylethylene derivatives . . . . . 442--451 Csaba L. Nagy and Katalin Nagy and Mircea V. Diudea Elongated tori from armchair DWNT . . . 452--459 Kyoko Nakada and Kenji Maeda and Kota Daigoku Topology and electronic structure of nanotube junctions of tetrapod shape . . 460--470 Adriaan Peeters and Kris Coolsaet and Gunnar Brinkmann and Nicolas Van Cleemput and Veerle Fack GrInvIn in a nutshell . . . . . . . . . 471--477 Marius Socol and Ioan Bâldea New method of finding the analytical solutions directly on the base on the reaction mechanism . . . . . . . . . . . 478--487 Shoujun Xu and Heping Zhang Hosoya polynomials of TUC$_4$C$_8$(S) nanotubes . . . . . . . . . . . . . . . 488--502 Roman Trobec and Urban Borstnik and Dusanka Janezic Communication performance of $d$-meshes in molecular dynamics simulation . . . . 503--512 A. E. Vizitiu and Cs. L. Nagy and M. Stefu and G. Katona and M. V. Diudea and B. Parv and D. Vukicevi\'c Tubercular fulleroids . . . . . . . . . 513--524 D. Vukicevi\'c and S. Cigher and M. V. Diudea Analytical formulas for Kekulé structures number in (6,3)VH $t$ [6, $n$ ] and (6,3)VH $t$ [8, $n$ ] tori . . . . . . . 525--537 Damir Vukicevi\'c and Sonja Nikoli\'c and Nenad Trinajsti\'c On the path-Zagreb matrix . . . . . . . 538--543 Paul G. Mezey QSAR and the ultimate molecular descriptor: the shape of electron density clouds . . . . . . . . . . . . . 544--549 Paul G. Mezey Energy relations between small and large unit cell boron-nitrogen polymer analogues of spiral graphite and nanoneedle structures . . . . . . . . . 550--556 Damir Vukicevi\'c and Ante Graovac On functionalized fullerenes C$_{60}$X$_n$ . . . . . . . . . . . . . 557--562
Dzevad Belki\'c and Karen Belki\'c The general concept of signal-noise separation (SNS): mathematical aspects and implementation in magnetic resonance spectroscopy . . . . . . . . . . . . . . 563--597 Ödön Farkas and Imre Jákli and Adrián Kalászi and Gábor Imre Parameter-free linear relationship (PFLR) and its application to $3$D QSAR 598--606 Roman F. Nalewajski On molecular similarity in communication theory of the chemical bond . . . . . . 607--626 Tomislav P. Zivkovi\'c Exact treatment of open finite-dimensional quantum systems: I. Time-independent case . . . . . . . . . 627--701 I. I. Guseinov and B. A. Mamedov and Z. Andic and S. Cicek Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination . . . . . . . . . . . . . 702--708 Roman F. Nalewajski Communication-theory perspective on valence-bond theory . . . . . . . . . . 709--724 Alexandru T. Balaban and Kiran B. Chilakamarri and Douglas J. Klein Protochirons and protohelices . . . . . 725--747 Chun-Chi Lin and Hartmut R. Schwetlick Evolving a Kirchhoff elastic rod without self-intersections . . . . . . . . . . . 748--768 Jorge M. V. Capela and Marisa V. Capela and Clóvis A. Ribeiro Rational approximations of the Arrhenius integral using Jacobi fractions and Gaussian quadrature . . . . . . . . . . 769--775 Roman F. Nalewajski Manifestations of Pauli exclusion principle in communication-theory of the chemical bond . . . . . . . . . . . . . 776--789 Dzevad Belki\'c and Karen Belki\'c Exact quantification of time signals from magnetic resonance spectroscopy by the fast Padé transform with applications to breast cancer diagnostics . . . . . . 790--818 Dzevad Belki\'c and Karen Belki\'c Unequivocal resolution of multiplets in MR spectra for prostate cancer diagnostics achieved by the fast Padé transform . . . . . . . . . . . . . . . 819--858 Boris N. Plakhutin and Ernest R. Davidson Comment on ``Combined open shell Hartree--Fock theory of atomic-molecular and nuclear systems'' [J. Math. Chem. \bf 42 (2007) 177] . . . . . . . . . . . 859--866 B. A. Mamedov and H. Koç Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin $ \alpha $-radial and Guseinov rotation-angular functions [vol 44, pg 365, 2008] . . . . . . . . . . . . . . . 867--867
Athanasios Batagiannis and Thomas Wüst and Jürg Hulliger Universality behaviour for polarity formation in channel-type inclusion compounds . . . . . . . . . . . . . . . 869--881 Athanasios Batagiannis and Thomas Wüst and Jürg Hulliger Universality behaviour for polarity formation in channel-type inclusion compounds . . . . . . . . . . . . . . . 882--883 F. G. Pashaev Use of Filter--Steinborn $B$ and Guseinov $ {Q_{ns}^q}$ auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals . . . . . . . . . . . . . . . . 884--890 F. G. Pashaev Use of Filter--Steinborn $B$ and Guseinov $ {Q_{ns}^q }$ auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals . . . . . . . . . . . . . . . . 891--891 D. J. Klein and A. Ryhzov and V. Rosenfeld Permutational isomers on a molecular skeleton with neighbor-excluding ligands 892--909 D. J. Klein and A. Ryzhov and V. Rosenfeld Permutational isomers on a molecular skeleton with neighbor-excluding ligands 910--910 Jorge Martínez and Alejandro Toro-Labbé The reaction force. A scalar property to characterize reaction mechanisms . . . . 911--927 Jorge Martínez and Alejandro Toro-Labbé Erratum: The reaction force. A scalar property to characterize reaction mechanisms . . . . . . . . . . . . . . . 928--929 George Livadiotis Approach on Tsallis statistical interpretation of hydrogen-atom by adopting the generalized radial distribution function . . . . . . . . . 930--939 George Livadiotis Approach on Tsallis statistical interpretation of hydrogen-atom by adopting the generalized radial distribution function . . . . . . . . . 940--940 Kramer Alpar-Vajk A bound for the reversal distance of genome rearrangements . . . . . . . . . 941--945 I. I. Guseinov Theory of complete orthonormal relativistic vector wave function sets and Slater type relativistic vector orbitals in coordinate, momentum and four-dimensional spaces . . . . . . . . 946--952 Teik-Cheng Lim Coefficient interrelatedness among polynomial potential functions of diatomic molecules . . . . . . . . . . . 953--961 Xueliang Li and Xiangmei Yao and Jianbin Zhang and Ivan Gutman Maximum energy trees with two maximum degree vertices . . . . . . . . . . . . 962--973 I. I. Guseinov Use of auxiliary functions $ {Q_{ns}^q} $ and $ {G_{-ns}^q} $ in evaluation of multicenter integrals over integer and noninteger $n$-Slater type orbitals arising in Hartree--Fock--Roothaan equations for molecules . . . . . . . . 974--980 Bijoy K. Dey and Paul W. Ayers Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton--Jacobi equation in a general coordinate system 981--1003 E. A. Smolenskii and E. V. Shuvalova and L. K. Maslova and I. V. Chuvaeva and M. S. Molchanova Reduced matrix of topological distances with a minimum number of independent parameters: distance vectors and molecular codes . . . . . . . . . . . . 1004--1020 Daniel Král' and Ondrej Pangrác and Jean-Sébastien Sereni and Riste Skrekovski Long cycles in fullerene graphs . . . . 1021--1031 I. I. Guseinov Unified treatment of nonrelativistic and quasirelativistic atomic integrals over complete orthonormal sets of $ {\Psi^{\alpha }}$-exponential type orbitals . . . . . . . . . . . . . . . . 1032--1040 Roman F. Nalewajski Entropic descriptors of the chemical bond in H$_2$: local resolution of Stockholder atoms . . . . . . . . . . . 1041--1054 Natalia Inostroza and Ricardo Letelier and María Luisa Senent On the variational solution of the coupled breathing rotation-vibration of a spherical top molecule . . . . . . . . 1055--1059 Tomislav P. Zivkovi\'c Vibrational isotope effect by the low rank perturbation method . . . . . . . . 1060--1101 Z. A. Anastassi and T. E. Simos A family of two-stage two-step methods for the numerical integration of the Schrödinger equation and related IVPs with oscillating solution . . . . . . . 1102--1129 Tomislav Dosli\'c Finding more perfect matchings in leapfrog fullerenes . . . . . . . . . . 1130--1136 Sameer M. Ikhdair and Ramazan Sever Exact quantization rule to the Kratzer-type potentials: an application to the diatomic molecules . . . . . . . 1137--1152 Selda Özcan and Emin Öztekin Analytical evaluation for two-center nuclear attraction integrals over Slater type orbitals by using Fourier transform method . . . . . . . . . . . . . . . . . 1153--1165 I. I. Guseinov Comment on ``Analytical evaluation for two-center nuclear attraction integrals over Slater type orbitals by using Fourier transform method'' by S. Özcan and E. Öztekin (J. Math. Chem. DOI 10.1007/s10910-008-9398-z) . . . . . . . 1166--1169 Saralees Nadarajah Letter to the Editor . . . . . . . . . . 1170--1171 Gábor Szederkényi Comment on ``Identifiability of chemical reaction networks'' by G. Craciun and C. Pantea . . . . . . . . . . . . . . . . . 1172--1174
János G. Ángyán Wigner's $ (2 n + 1) $ rule for nonlinear Schrödinger equations . . . . . 1--14 Lionello Pogliani Graphs and thermodynamics . . . . . . . 15--23 María Belén Ruiz Evaluation of Hylleraas--CI atomic integrals by integration over the coordinates of one electron. I. Three-electron integrals . . . . . . . . 24--64 Xi-Ying Yuan and Jia-Yu Shao and Chang-Xiang He On the Laplacian spectral radii of trees with perfect matchings . . . . . . . . . 65--85 Paul W. Ayers A perspective on the link between the exchange(-correlation) hole and dispersion forces . . . . . . . . . . . 86--96 Zbigniew Romanowski and Abraham F. Jalbout Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates . . . . 97--107 Jun-ichi Aihara and Masakazu Makino Aromaticity and diatropicity of $p$-polyphenyl-$ \alpha $, $ \omega $-quinododimethides . . . . . . . . . . 108--116 Michael J. Bucknum and Eduardo A. Castro Chemical topology of crystalline matter and the transcendental numbers $ \varphi $, $e$, and $ \pi $ . . . . . . . . . . 117--138 Cüneyt Berkdemir A novel angle-dependent potential and its exact solution . . . . . . . . . . . 139--154 Jesús Suárez and Enrique Gancedo and José Manuel Álvarez and Antonio Morán Truncating and chamfering diagrams of regular polyhedra . . . . . . . . . . . 155--163 James Avery and John Avery Atomic core-ionization energies; approximately piecewise-linear and linear relationships . . . . . . . . . . 164--181 Ling Kang and Honglin Li and Xiaoyu Zhao and Hualiang Jiang and Xicheng Wang A novel conformation optimization model and algorithm for structure-based drug design . . . . . . . . . . . . . . . . . 182--198 Xuncheng Huang and Lemin Zhu Bifurcation in the stable manifold of the bioreactor with $n$th and $m$th order polynomial yields . . . . . . . . 199--213 Clemens Heuberger and Stephan G. Wagner Chemical trees minimizing energy and Hosoya index . . . . . . . . . . . . . . 214--230 Rados\law Szmytkowski On the derivative of the associated Legendre function of the first kind of integer degree with respect to its order (with applications to the construction of the associated Legendre function of the second kind of integer degree and order) . . . . . . . . . . . . . . . . . 231--260 János Pipek and Szilvia Nagy The kinetic energy operator in the subspaces of wavelet analysis . . . . . 261--282 Bo Zhou and Nenad Trinajsti\'c On resistance-distance and Kirchhoff index . . . . . . . . . . . . . . . . . 283--289 Banghe Li and Bo Li and Yuefeng Shen A novel approach to measure all rate constants in the simplest enzyme kinetics model . . . . . . . . . . . . . 290--301
M. I. Nelson and H. S. Sidhu Analysis of a chemostat model with variable yield coefficient: Tessier kinetics . . . . . . . . . . . . . . . . 303--321 Pete Donnell and Murad Banaji and Stephen Baigent Stability in generic mitochondrial models . . . . . . . . . . . . . . . . . 322--339 J. Li and W. C. Shiu and W. H. Chan and A. Chang On the spectral radius of graphs with connectivity at most $k$ . . . . . . . . 340--346 Qiuzhi Guo and Hanyuan Deng and Dandan Chen Zhang--Zhang polynomials of cyclo-polyphenacenes . . . . . . . . . . 347--362 S. A. Baeurle Multiscale modeling of polymer materials using field-theoretic methodologies: a survey about recent developments . . . . 363--426 Feliksas Ivanauskas and Aivaras Kareiva and Bogdan Lapcun Computational modelling of the YAG synthesis . . . . . . . . . . . . . . . 427--442 Frantisek Kardos and Daniel Král' and Jozef Miskuf and Jean-Sébastien Sereni Fullerene graphs have exponentially many perfect matchings . . . . . . . . . . . 443--447 Emin Öztekin Analytical and numerical treatment of auxiliary function $ {B_{m^\prime } m}^j \left (\beta \right) $ for finite rotation matrix elements . . . . . . . . 448--458 Mehbuba Rehim and Zhidong Teng Mathematical analysis on nonautonomous Droop model for phytoplankton growth in a chemostat: boundedness, permanence and extinction . . . . . . . . . . . . . . . 459--483 M. Menadakis and G. Maroulis and P. G. Koutsoukos Incorporation of Mg$^{2+}$, Sr$^{2+}$, Ba$^{2+}$ and Zn$^{2+}$ into aragonite and comparison with calcite . . . . . . 484--491 Cüneyt Berkdemir Ro-vibrating energy states of a diatomic molecule in an empirical potential . . . 492--501 Jianjun Jiao and Lansun Chen Dynamical analysis of a chemostat model with delayed response in growth and pulse input in polluted environment . . 502--513 Kinkar Ch. Das and Ivan Gutman and Bo Zhou New upper bounds on Zagreb indices . . . 514--521 Ivan Gutman and Boris Furtula and Miroslav Petrovi\'c Terminal Wiener index . . . . . . . . . 522--531 N. H. March and G. G. N. Angilella Electronic states in ordered and disordered quantum networks: with applications to graphene and to boron nanotubes . . . . . . . . . . . . . . . 532--549 L. Rajendran and R. Senthamarai Traveling-wave solution of non-linear coupled reaction diffusion equation arising in mathematical chemistry . . . 550--561 Shengli Zhang and Tianming Wang Feature analysis of protein structure by using discrete Fourier transform and continuous wavelet transform . . . . . . 562--568 Teik-Cheng Lim Approximation of the Dymond--Rigby--Smith potential function using the Lennard-Jones form . . . . . . 569--575 Dongfang Zhang Exploration for electronic transitions and photodissociation mechanism of hydrogen iodide . . . . . . . . . . . . 576--585 Shigeru Arimoto Normed repeat space and its super spaces: fundamental notions for the second generation Fukui project . . . . 586--591 Guang Hu and Xin-Dong Zhai and Dan Lu and Wen-Yuan Qiu The architecture of Platonic polyhedral links . . . . . . . . . . . . . . . . . 592--603 G. A. Panopoulos and Z. A. Anastassi and T. E. Simos Two optimized symmetric eight-step implicit methods for initial-value problems with oscillating solutions . . 604--620 Z. A. Anastassi and D. S. Vlachos and T. E. Simos A new methodology for the development of numerical methods for the numerical solution of the Schrödinger equation . . 621--651 Z. A. Anastassi and D. S. Vlachos and T. E. Simos A new methodology for the construction of numerical methods for the approximate solution of the Schrödinger equation . . 652--691 D. S. Vlachos and Z. A. Anastassi and T. E. Simos High order multistep methods with improved phase-lag characteristics for the integration of the Schrödinger equation . . . . . . . . . . . . . . . . 692--725
T. E. Simos and A. D. Zdetsis and G. Psihoyios and Zacharias Anastassi Preface . . . . . . . . . . . . . . . . 727--728 Celia Duce and Alessio Micheli and Roberto Solaro and Antonina Starita and Maria Rosaria Tiné Recursive neural networks prediction of glass transition temperature from monomer structure: an application to acrylic and methacrylic polymers . . . . 729--755 Bjòrn Kvamme and Tatyana Kuznetsova and Daniel Uppstad Modelling excess surface energy in dry and wetted calcite systems . . . . . . . 756--762 A. Svandal and B. Kvamme Modeling the dissociation of carbon dioxide and methane hydrate using the phase field theory . . . . . . . . . . . 763--769 C. A. Dorao and H. A. Jakobsen Time-property least-squares spectral method for population balance equations 770--780 Hideaki Takahashi and Fumihiro Miki and Hajime Ohno and Ryohei Kishi and Suguru Ohta and Shin-ichi Furukawa and Masayoshi Nakano Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water . . . . . . . . . . 781--794 I. Porras Tests and applications for atoms of an optimized semiexplicit density functional method . . . . . . . . . . . 795--810 Trygve Buanes and Bjòrn Kvamme and Atle Svandal Two approaches for modelling hydrate growth . . . . . . . . . . . . . . . . . 811--819 V. Rastija and S. Nikoli\'c and M. Medi\'c-Sari\'c Molecular modeling of wine polyphenols 820--833 Esma Meral and Metin Demiralp Determination of the external field amplitude and deviation parameter through expectation value based quantum optimal control of multiharmonic oscillators under linear control agents 834--852 Manuel Urbano-Cuadrado and Irene Luque Ruiz and Miguel Ángel Gómez-Nieto A new quantitative structure-property relationship approach using dissimilarity measurements based on topological distances of non-isomorphic subgraphs . . . . . . . . . . . . . . . 853--865 G. Psihoyios A family of numerical multistep methods with three distinct schemes: explicit advanced step-point (EAS) methods and the EAS1 approach . . . . . . . . . . . 866--895 Ch. Tsitouras and I. Th. Famelis Symbolic derivation of Runge--Kutta--Nyström order conditions 896--912 Igor G. Zenkevich Approximation of any physicochemical constants of homologues with the use of recurrect functions . . . . . . . . . . 913--933 C. S. Garoufalis Optical gap and excitation energies of small Ge nanocrystals . . . . . . . . . 934--941 A. D. Zdetsis and C. S. Garoufalis and E. N. Koukaras Mixed silicon-germanium nanocrystals: a detailed study of Si$_x$Ge$_{47 - x}$:H 942--951 C. S. Garoufalis and A. D. Zdetsis Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination 952--961 N. C. Bacalis and A. D. Zdetsis Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results . . . . . . . . . . . 962--970 A. D. Zdetsis and E. N. Koukaras and C. S. Garoufalis A parallel study of Ni@Si$_{12}$ and Cu@Si$_{12}$ nanoclusters . . . . . . . 971--980 T. E. Simos A new Numerov-type method for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 981--1007
D. S. Vlachos and Z. A. Anastassi and T. E. Simos High order phase fitted multistep integrators for the Schrödinger equation with improved frequency tolerance . . . 1009--1049 Haitao Zhang and Yuan Zhou and Ping Cheng and Sunhua Deng and Xuejun Cui and Hongyan Wang Multi-objective simultaneous prediction of waterborne coating properties . . . . 1050--1059 A. A. Toropov and A. P. Toropova and E. Benfenati QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors . . . . 1060--1073 Hongjian Guo and Lansun Chen Periodic solution of a turbidostat system with impulsive state feedback control . . . . . . . . . . . . . . . . 1074--1086 M. Kozlowski and R. Ralowski The dielectric response with respect to the weight distribution of relaxation times . . . . . . . . . . . . . . . . . 1087--1102 Rok Erman and Frantisek Kardos and Jozef Miskuf Long cycles in fullerene graphs . . . . 1103--1111 Gunnar Brinkmann Generating water clusters and other directed graphs . . . . . . . . . . . . 1112--1121 Cüneyt Berkdemir and Ramazan Sever Modified $l$-states of diatomic molecules subject to central potentials plus an angle-dependent potential . . . 1122--1136 Xiaoqi Zheng and Yongchao Dou and Jun Wang Phylogenetic inference from binary sequences reduced by primary DNA sequences . . . . . . . . . . . . . . . 1137--1148 Xiaoqi Zheng and Chun Li and Jun Wang A complexity-based measure and its application to phylogenetic analysis . . 1149--1157 Z. A. Anastassi and D. S. Vlachos and T. E. Simos A family of Runge--Kutta methods with zero phase-lag and derivatives for the numerical solution of the Schrödinger equation and related problems . . . . . 1158--1171 Bo Zhou and Nenad Trinajsti\'c On extended connectivity indices . . . . 1172--1180 Mathias Rech and Athanasios Batagiannis and Jürg Hulliger Polarity formation by a higher order interaction Markov-like chain . . . . . 1181--1187 Alemdar Hasanov and Burhan Pektas and Safak Hasanoglu An analysis of nonlinear ion transport model including diffusion and migration 1188--1202 Yi Zhang and Junkang Hao and Changjie Zhou and Kai Chang Normalized Lempel--Ziv complexity and its application in bio-sequence analysis 1203--1212 Zhijun Liu and Jing Hui and Jianhua Wu Permanence and partial extinction in an impulsive delay competitive system with the effect of toxic substances . . . . . 1213--1231 Andrey A. Toropov and Alla P. Toropova and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski Additive InChI-based optimal descriptors: QSPR modeling of fullerene C$_{60}$ solubility in organic solvents 1232--1251 Bo Zhou and Nenad Trinajsti\'c On a novel connectivity index . . . . . 1252--1270 Yue Chan and Ngamta Thamwattana and Grant M. Cox and James M. Hill Mechanics of nanoscale orbiting systems 1271--1291 Chang Hyeong Lee and Roger Lui A reduction method for multiple time scale stochastic reaction networks . . . 1292--1321 María Belén Ruiz Evaluation of Hylleraas--CI atomic integrals by integration over the coordinates of one electron. II. Four-electron integrals . . . . . . . . 1322--1355 Damian Mikulski and Marcin Molski and Jerzy Konarski Supersymmetry quantum mechanics and the asymptotic iteration method . . . . . . 1356--1368 Damir Vukicevi\'c and Boris Furtula Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges . . . . . . 1369--1376 Kinkar Ch. Das and Bo Zhou and N. Trinajsti\'c Bounds on Harary index . . . . . . . . . 1377--1393 Yanbin Tang and Jianli Wang Bifurcation analysis on a reactor model with combination of quadratic and cubic steps . . . . . . . . . . . . . . . . . 1394--1408
Ying Liu Some results on energy of unicyclic graphs with $n$ vertices . . . . . . . . 1--10 Xuezheng Lv and Yan Yan and Aimei Yu and Jingjing Zhang Ordering trees with given pendent vertices with respect to Merrifield--Simmons indices and Hosoya indices . . . . . . . . . . . . . . . . 11--20 Kinkar Ch. Das Maximum eigenvalue of the reciprocal distance matrix . . . . . . . . . . . . 21--28 Dongfang Zhang Studies on the effects of nonadiabatic behavior during the course of HBr photolysis . . . . . . . . . . . . . . . 29--40 Dorota Bieli\'nska-W\kaz Four-component spectral representation of DNA sequences . . . . . . . . . . . . 41--51 Valentin Vankov Iliev A mathematical characterization of the groups of substitution isomerism of the linear alkanes . . . . . . . . . . . . . 52--61 Xianyue Li and Heping Zhang Embedding on alphabet overlap digraphs 62--71 Toufik Mansour and Matthias Schork Wiener, hyper-Wiener, detour and hyper-detour indices of bridge and chain graphs . . . . . . . . . . . . . . . . . 72--98 Metin Demiralp No fluctuation approximation in any desired precision for univariate function matrix representations . . . . 99--110 Li Shuping and Pei Yongzhen and Li Changguo and Gao Shujing Stability analysis for a single-species chemostat model with age structure and contribution of population to resource 111--122 Xinzhu Meng and Zhenqing Li and Juan J. Nieto Dynamic analysis of Michaelis--Menten chemostat-type competition models with time delay and pulse in a polluted environment . . . . . . . . . . . . . . 123--144 Shinsaku Fujita Correlation diagrams of stereoisograms for characterizing stereoisomers of cyclobutane derivatives . . . . . . . . 145--166 Sasan Karimi and Anthony Delgado and Marty Lewinter A combinatorial/geometric analysis of convex cyclofusene . . . . . . . . . . . 167--173 Tarko Laszlo Monte Carlo method for identification of outlier molecules in QSAR studies . . . 174--190 Mantas Puida and Feliksas Ivanauskas and Valdas Laurinavicius Mathematical modeling of the action of biosensor possessing variable parameters 191--200 Bo Zhou and Yong Yang and Nenad Trinajsti\'c On reciprocal reverse Wiener index . . . 201--209 Bo Zhou and Nenad Trinajsti\'c On general sum-connectivity index . . . 210--218 Matthew Hudelson Vertex topological indices and tree expressions, generalizations of continued fractions . . . . . . . . . . 219--228 G. Milani and F. Milani Optimal vulcanization of $2$D--$3$D EPM/EPDM thick elements through peroxidic mixtures . . . . . . . . . . . 229--267 Bo Zhou and Nenad Trinajsti\'c On reverse degree distance . . . . . . . 268--275 Zhidong Teng and Rong Gao and Mehbuba Rehim and Kai Wang Global behaviors of Monod type chemostat model with nutrient recycling and impulsive input . . . . . . . . . . . . 276--294 I. I. Guseinov and B. A. Mamedov and Z. Andiç Application of combined open shell Hartree--Fock--Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals . . . . . . . . . . . . . . . . 295--304 Aleksandar Ili\'c and Dragan Stevanovi\'c The Estrada index of chemical trees . . 305--314 A. A. Kosti and Z. A. Anastassi and T. E. Simos An optimized explicit Runge--Kutta method with increased phase-lag order for the numerical solution of the Schrödinger equation and related problems 315--330 Ramon Carbó-Dorca Definition of norm coherent generalized scalar products and quantum similarity 331--344 B. A. Mamedov and E. Çopuro\uglu Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin $ \alpha $-radial function and Guseinov's two-center charge density expansion formulae . . . . . . . . . . . 345--353 B. A. Mamedov and E. Çopuro\uglu Erratum: Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin $ \alpha $-radial function and Guseinov's two-center charge density expansion formulae . . . 354--354 Andrey A. Toropov and Alla P. Toropova and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances . . . . . . . . . . 355--369 J. Dabulyte-Bagdonaviciene and F. Ivanauskas The comparison of two electrochemical process models involving chemical steps 370--383 I. I. Guseinov Expansion formulae for two-center charge densities of integer and noninteger $n$ generalized exponential type orbitals applied to evaluation of multicenter multielectron integrals . . . . . . . . 384--390 I. I. Guseinov Combined theory of two- and four-component complete orthonormal sets of spinor wave functions and Slater type spinor orbitals in position, momentum and four-dimensional spaces . . . . . . 391--402 J. William Helton and Vitaly Katsnelson and Igor Klep Sign patterns for chemical reaction networks . . . . . . . . . . . . . . . . 403--429 Dainius Simelevicius and Romas Baronas Computational modelling of amperometric biosensors in the case of substrate and product inhibition . . . . . . . . . . . 430--445 G. Belov On linear programming approach for the calculation of chemical equilibrium in complex thermodynamic systems . . . . . 446--456 Weiling Yang and Fuji Zhang and Douglas J. Klein Benzenoid links . . . . . . . . . . . . 457--476 Gholamhossein Fath-Tabar and Boris Furtula and Ivan Gutman A new geometric-arithmetic index . . . . 477--486 Laszlo Tarko and Mihai V. Putz On electronegativity and chemical hardness relationships with aromaticity 487--495 Shouliu Wei and Xiaoling Ke Elementary components of essentially disconnected polyomino graphs . . . . . 496--504 Thomas A. Niehaus and N. H. March and S. Suhai Correlated and idempotent Dirac first-order density matrices with identical diagonal Fermion density: a route to extract a one-body potential energy in TDDFT . . . . . . . . . . . . 505--519 N. H. March and Z. D. Zhang Statistical-mechanical models with separable many-body interactions: especially partition functions and thermodynamic consequences . . . . . . . 520--538 Hale Yilmaz and Dogan Demirhan and Fevzi Büyükkiliç Solution of the Schrödinger equation for two $q$-deformed potentials by the SWKB method . . . . . . . . . . . . . . . . . 539--547 Ramon Carbó-Dorca A monodimensional scientific performance measure: the $h$ index, can be substituted by simple multidimensional descriptors? . . . . . . . . . . . . . . 548--550
Gábor Szederkényi Computing sparse and dense realizations of reaction kinetic systems . . . . . . 551--568 Richard K. F. Lee and Barry J. Cox and James M. Hill Silicon nanotubes with distinct bond lengths . . . . . . . . . . . . . . . . 569--589 Jean-Joseph Max and Camille Chapados Infrared transmission equations in a five media system: gas and liquid . . . 590--625 Victor A. Nicholson Protein folding invariants . . . . . . . 626--635 A. G. de Sousa and A. B. F. da Silva and V. S. Bagnato The effect of the negative coupling parameter on the spectrum of a trapped Bose gas . . . . . . . . . . . . . . . . 636--646 A. A. Toropov and A. P. Toropova and E. Benfenati and D. Leszczynska and J. Leszczynski QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors 647--666 Roman F. Nalewajski Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bond . . . . . . . . . . . . . . . . . . 667--691 Roman F. Nalewajski Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond . . . . . . . . . . . . . 692--708 Roman F. Nalewajski Additive and non-additive information channels in orbital communication theory of the chemical bond . . . . . . . . . . 709--738 Siyuan Wang and Xuncheng Huang and Lemin Zhu and Minaya Villasana Hopf bifurcation and multiple limit cycles in bio-chemical reaction of the morphogenesis process . . . . . . . . . 739--749 Chang Hyeong Lee and Roger Lui A reduction method for multiple time scale stochastic reaction networks with non-unique equilibrium probability . . . 750--770 Frantisek Kardos and Matjaz Krnc and Borut Luzar and Riste Skrekovski Cyclic $7$-edge-cuts in fullerene graphs 771--789 S. O. Ajadi and O. Nave Approximate critical conditions in thermal explosion theory for a two-step kinetic model . . . . . . . . . . . . . 790--807 Roman F. Nalewajski Entropy/information coupling between orbital-communications in molecular subsystems . . . . . . . . . . . . . . . 808--832 Yan Yuan and Bo Zhou and Nenad Trinajsti\'c On geometric-arithmetic index . . . . . 833--841 Zhibin Du and Bo Zhou and Nenad Trinajsti\'c Minimum sum-connectivity indices of trees and unicyclic graphs of a given matching number . . . . . . . . . . . . 842--855 Shigeru Arimoto Proof of the Fukui conjecture via resolution of singularities and related methods: III . . . . . . . . . . . . . . 856--870 A. Konguetsof A new two-step hybrid method for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 871--890 Milan Meloun and Sylva Bordovská and Karel Kupka Outliers detection in the statistical accuracy test of a p$ K_a $ prediction 891--909
J. J. Omiste and R. J. Yáñez and J. S. Dehesa Information-theoretic properties of the half-line Coulomb potential . . . . . . 911--928 J. P. Killingbeck and G. Jolicard The Niblack--Nigam iterative method revisited . . . . . . . . . . . . . . . 929--936 Wen-Huan Wang and Li-Ying Kang Ordering of the trees by minimal energies . . . . . . . . . . . . . . . . 937--958 V. I. Yukalov and E. P. Yukalova and S. Gluzman Extrapolation and interpolation of asymptotic series by self-similar approximants . . . . . . . . . . . . . . 959--983 Teik-Cheng Lim Modification of Morse potential in conventional force fields for applying FPDP parameters . . . . . . . . . . . . 984--989 Mario N. Berberan-Santos and Evgeny N. Bodunov and Lionello Pogliani On the barometric formula inside the Earth . . . . . . . . . . . . . . . . . 990--1004 Vesselin Petrov and Fernando Pina Analytical resolution of the reaction rates of flavylium network by Laplace transform . . . . . . . . . . . . . . . 1005--1026 John P. Killingbeck and Alain Grosjean A Gauss elimination method for resonances . . . . . . . . . . . . . . . 1027--1037 E. Urdiales and Vladimir A. Volpert Frontal polymerization with encapsulated monomer . . . . . . . . . . . . . . . . 1038--1053 Huanmin Yao New algorithm for the numerical solution of the integro-differential equation with an integral boundary condition . . 1054--1067 Roman F. Nalewajski $N$-dependence of electronic energies in atoms and molecules: Mulliken and exponential interpolations . . . . . . . 1068--1076 Chern Chuang and Bih-Yaw Jin Classification of hypothetical doubly and triply periodic porous graphitic structures by tilings of neck-like units 1077--1084 Gábor Pongor and János E\Hori and János Rohonczy and Zsuzsanna Kolos Direct inversion in the spectral subspace: A novel method for quantitative and qualitative analysis of chemical mixtures . . . . . . . . . . . 1085--1105 Gábor Lente The connection between the second law of thermodynamics and the principle of microscopic reversibility . . . . . . . 1106--1111 Jie Zheng The general connectivity indices of catacondensed hexagonal systems . . . . 1112--1120 Jean-Sébastien Sereni and Matej Stehlík On the sextet polynomial of fullerenes 1121--1128 Yanqiu Liu and Yusen Zhang A new method for analyzing H5N1 avian influenza virus . . . . . . . . . . . . 1129--1144 Andrej Vodopivec and Forrest H. Kaatz and Bohan Mohar Topographical distance matrices for porous arrays . . . . . . . . . . . . . 1145--1153 Lili Lu Optimal inputs and sensitivities for parameter estimation in bioreactors . . 1154--1176 Alexandru T. Balaban Nonconvex polyhedra by repeated truncation of semiregular polyhedra . . 1177--1183 Mário N. Berberan-Santos Mathematical basis of the integral formalism of chemical kinetics. Compact representation of the general solution of the first-order linear differential equation . . . . . . . . . . . . . . . . 1184--1188
Zhong Zhao and Lansun Chen Dynamic analysis of lactic acid fermentation with impulsive input . . . 1189--1208 D. J. Klein Centrality measure in graphs . . . . . . 1209--1223 Zhong Zhao and Li Yang and Lansun Chen Impulsive state feedback control of the microorganism culture in a turbidostat 1224--1239 I. I. Guseinov Evaluation of intermolecular interaction energy using one-range addition theorems for $ \psi^\alpha $-ETO and Coulomb--Yukawa like correlated interaction potentials with integer and noninteger indices . . . . . . . . . . . 1240--1247 Alemdar Hasanov and Burhan Pektas and Umit Kadiroglu An analysis of nonlinear ion transport problem including arbitrary valences of oxidized and reduced species . . . . . . 1248--1262 Tahir Ahmad and Sabariah Baharun and Khairil Anuar Arshad Modeling a clinical incineration process using fuzzy autocatalytic set . . . . . 1263--1273 Inbal Tuvi-Arad and David Avnir Determining symmetry changes during a chemical reaction: the case of diazene isomerization . . . . . . . . . . . . . 1274--1286 Peter H. Sellers Torsion in biochemical reaction networks 1287--1302 Ivan Gutman Theory of the PCP effect and related phenomena . . . . . . . . . . . . . . . 1303--1312 M. L. Glasser and N. H. March and L. M. Nieto Exchange energy for two closed shells generated by a bare Coulomb potential energy $ - Z e^2 / r $ in the limit of large $Z$, in two dimensions . . . . . . 1313--1322 Nejla Altay and Metin Demiralp Numerical solution of ordinary differential equations by Fluctuationlessness theorem . . . . . . 1323--1343 Ramón-Alain Miranda-Quintana and Roberto Cruz-Rodes and Edelsys Codorniu-Hernandez and Alfo José Batista-Leyva Formal theory of the comparative relations: its application to the study of quantum similarity and dissimilarity measures and indices . . . . . . . . . . 1344--1365 Dzevad Belki\'c Review of theories on ionization in fast ion--atom collisions with prospects for applications to hadron therapy . . . . . 1366--1419 Dzevad Belki\'c Review of theories on double electron capture in fast ion--atom collisions . . 1420--1467 M. L. Strekalov A treatment of the torsional wave equation with an internal rotation constant depending on a torsional angle via point canonical transformation . . . 1468--1475 Delia Maria Gligor and Mihaela Ligia Unguresan Numerical modelling and simulation of Laviron treatment for poly-phenothiazine derivative-modified glassy carbon electrodes . . . . . . . . . . . . . . . 1476--1482 Andrej Vodopivec and Forrest H. Kaatz and Bojan Mohar Erratum to: Topographical distance matrices for porous arrays . . . . . . . 1483--1483
J. Vigo-Aguiar and E. J. Brändas Mathematical and computational tools in theoretical chemistry . . . . . . . . . 1--2 P. Alonso and J. Delgado and R. Gallego and J. M. Peña Neville elimination: an efficient algorithm with application to chemistry 3--20 M. Ángeles Pérez-García Shape analysis of clusterized neutron rich matter . . . . . . . . . . . . . . 21--27 L. Bayón and J. M. Grau and M. M. Ruiz and P. M. Suárez Initial guess of the solution of dynamic optimization of chemical processes . . . 28--37 Higinio Ramos and J. Vigo-Aguiar and S. Natesan and R. García-Rubio and M. A. Queiruga Numerical solution of nonlinear singularly perturbed problems on nonuniform meshes by using a non-standard algorithm . . . . . . . . . 38--54 M. Rizea Exponential fitting method for the time-dependent Schrödinger equation . . . 55--65 Juan Luis García Guirao and Marek Lampart Positive entropy of a coupled lattice system related with Belusov--Zhabotinskii reaction . . . . . 66--71 G. Ala and E. Francomano and A. Spagnuolo and A. Tortorici A meshless approach for electromagnetic simulation of metallic carbon nanotubes 72--77 Luca M. Ghiringhelli and Luigi Delle Site and Ricardo A. Mosna and I. P. Hamilton Information-theoretic approach to kinetic-energy functionals: the nearly uniform electron gas . . . . . . . . . . 78--82 F. den Hollander and N. Pétrélis A mathematical model for a copolymer in an emulsion . . . . . . . . . . . . . . 83--94 Pedro Alonso and Ian P. Hamilton and J. Vigo-Aguiar Mathematical and computational methods with applications in chemistry and physics . . . . . . . . . . . . . . . . 95--97 Higinio Ramos and R. García-Rubio Numerical solution of nonlinear singularly perturbed problems by using a non-standard algorithm on variable stepsize implementation (CMMSE-2009) . . 98--108 Guadalupe López Laurrabaquio and M. Begoña Torres and Eva. M. Fernández and L. Carlos Balbás Trends in the formation of aggregates and crystals from M@Si$_{16}$ clusters: a study from first principle calculations . . . . . . . . . . . . . . 109--117 Ramón Escobedo and Luis A. Fernández Optimal control of chemical birth and growth processes in a deterministic model . . . . . . . . . . . . . . . . . 118--127 G. Di Blasi and E. Francomano and A. Tortorici and E. Toscano Exploiting numerical behaviors in SPH 128--136 Violeta Yeguas and Gloria Inés Cárdenas-Jirón and María Isabel Menéndez and Ramón López A computational study on the stability-aromaticity correlation of triply $N$-confused porphyrins: CMMSE-09 137--144 Pedro M. Lima and Luisa Morgado Numerical modeling of oxygen diffusion in cells with Michaelis--Menten uptake kinetics . . . . . . . . . . . . . . . . 145--158 Juan Luis García Guirao and Marek Lampart Chaos of a coupled lattice system related with the Belusov--Zhabotinskii reaction . . . . . . . . . . . . . . . . 159--164 M. A. Rey-Ronco and T. Alonso-Sánchez and M. P. Castro-García Mathematical study to improve the sensitivity in the neutron activation analysis of fluorspar . . . . . . . . . 165--174
Mário N. Berberan-Santos Green's function method and the first-order linear differential equation 175--178 A. Meena and A. Eswari and L. Rajendran Mathematical modelling of enzyme kinetics reaction mechanisms and analytical solutions of non-linear reaction equations . . . . . . . . . . . 179--186 Xuezhuang Zhao and Zhenfeng Shang and Zucheng Li and Xiufang Xu and Guichang Wang and Ruifang Li and Yun Li Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides . . . . . . . . . 187--223 A. Konguetsof Two-step high order hybrid explicit method for the numerical solution of the Schrödinger equation . . . . . . . . . . 224--252 Sevda Üsküplü Altinbasak and Metin Demiralp Solutions to linear matrix ordinary differential equations via minimal, regular, and excessive space extension based universalization . . . . . . . . . 253--265 Sevda Üsküplü Altinbasak and Metin Demiralp Solutions to linear matrix ordinary differential equations via minimal, regular, and excessive space extension based universalization . . . . . . . . . 266--286 Thomas G. Kristensen Transforming Tanimoto queries on real valued vectors to range queries in Euclidian space . . . . . . . . . . . . 287--289 Nikolaos Kazantzis and Vasiliki Kazantzi and Emmanuel G. Christodoulou On aspects of the dynamic behavior of persistent chemicals in a multimedia environment related to exposure-based hazard assessment . . . . . . . . . . . 290--304 Utz-Uwe Haus and Raymond Hemmecke Decomposition of reaction networks: the initial phase of the permanganate/oxalic acid reaction . . . . . . . . . . . . . 305--312 Jerry Ray Dias Structure/formula informatics of isomeric sets of fluoranthenoid/fluorenoid and indacenoid hydrocarbons . . . . . . . . . . . . . . 313--329 Chun Li and Zhengxing Li and Xiaoqi Zheng and Hong Ma and Xiaoqing Yu A generalization of Lempel--Ziv complexity and its application to the comparison of protein sequences . . . . 330--338 Alberto d'Onofrio Uniqueness and global attractivity of glycolytic oscillations suggested by Selkov's model . . . . . . . . . . . . . 339--346 Jose Luis Muñoz-Muñoz and Francisco Garcia-Molina and Ramón Varon and Jose Tudela and Francisco Garcia-Cánovas and Jose N. Rodríguez-López New features of the steady-state rate related with the initial concentration of substrate in the diphenolase and monophenolase activities of tyrosinase 347--362 Teik-Cheng Lim Application of Kihara parameters in conventional molecular force fields . . 363--369 Boris Furtula and Ante Graovac and Damir Vukicevi\'c Augmented Zagreb index . . . . . . . . . 370--380 David R. Gibson and Hari Pulapaka A fast algorithm and software for analysis of FT--ICR data . . . . . . . . 381--394 Damir Vukicevi\'c and Marin Bralo and Ana Klari\'c and Antonija Markovina and Dina Spahija and Ana Tadi\'c and Ana Zili\'c One-two descriptor . . . . . . . . . . . 395--400 Guang Hu and Wen-Yuan Qiu and Xiao-Sheng Cheng and Shu-Ya Liu The complexity of Platonic and Archimedean polyhedral links . . . . . . 401--412 Alemdar Hasanov Identification of unknown diffusion and convection coefficients in ion transport problems from flux data: an analytical approach . . . . . . . . . . . . . . . . 413--423 Dongfang Zhang On the unimolecular elimination of gas-phase iodine monobromide following excitation in the visible wavelength region . . . . . . . . . . . . . . . . . 424--438 Shu-Ya Liu and Xiao-Sheng Cheng and Heping Zhang and Wen-Yuan Qiu The architecture of polyhedral links and their HOMFLY polynomials . . . . . . . . 439--456 B. Barabás and J. Tóth and G. Pályi Stochastic aspects of asymmetric autocatalysis and absolute asymmetric synthesis . . . . . . . . . . . . . . . 457--489
Alemdar Hasanov Identification of unknown diffusion coefficient in pure diffusive linear model of chronoamperometry. I. The theory . . . . . . . . . . . . . . . . . 491--507 Alemdar Hasanov and Burhan Pektas Identification of unknown diffusion coefficient in pure diffusive linear model of chronoamperometry. II. Numerical implementation . . . . . . . . 508--520 R. Natarajan and R. Jayalakshmi and M. Vivekanandan Numerical characterization of DNA sequences: connectivity type indices derived from DNA line graphs . . . . . . 521--529 G. Milani and F. Milani A new simple numerical model based on experimental scorch curve data fitting for the interpretation of sulphur vulcanization . . . . . . . . . . . . . 530--557 M. B. A. Mansour Traveling wave patterns in nonlinear reaction-diffusion equations . . . . . . 558--565 Adrian-Mihail Stadler Molecular geometry and conformation: mathematical relations between intra-molecular distances and conformation in Fréchet-type dendrimers and dendrons . . . . . . . . . . . . . . 566--582 Rundan Xing and Bo Zhou and Nenad Trinajsti\'c Sum-connectivity index of molecular trees . . . . . . . . . . . . . . . . . 583--591 P. L. Dammig Quiña and V. E. Pastor and I. M. Irurzun and E. E. Mola Configurational degeneracy of a set of dipoles in a quasi-two-dimensional system . . . . . . . . . . . . . . . . . 592--600 Hassan Safouhi Integrals of the paramagnetic contribution in the relativistic calculation of the shielding tensor . . 601--616 J. Masiá-Pérez and J. Escribano and E. Valero and E. Arribas and M. García-Moreno and J. L. Muñoz-Muñoz and R. Gómez-Ladrón de Guevara and R. Varón A general model for non-autocatalytic zymogen activation in the presence of two different and mutually exclusive inhibitors. I. Kinetic analysis . . . . 617--634 J. Masiá-Pérez and J. Escribano and E. Valero and E. Arribas and M. García-Moreno and J. L. Muñoz-Muñoz and R. Gómez-Ladrón de Guevara and R. Varón A general model for non-autocatalytic zymogen activation in the presence of two different and mutually exclusive inhibitors. II. Relative weight of activation and inhibition processes . . 635--652 Wenjie Qin and Zhijun Liu Asymptotic behaviors of a delay difference system of plankton allelopathy . . . . . . . . . . . . . . 653--675 Wai Chee Shiu and Heping Zhang and Saihua Liu Maximal resonance of cubic bipartite polyhedral graphs . . . . . . . . . . . 676--686 A. G. de Sousa and A. B. F. da Silva and V. S. Bagnato One-dimensional trapped atoms: critical coupling parameter and critical number of particles . . . . . . . . . . . . . . 687--696 Zhibin Du and Bo Zhou and Nenad Trinajsti\'c Minimum general sum-connectivity index of unicyclic graphs . . . . . . . . . . 697--703 Yi Cheng and Yanchun Li and Shi Yan and Chuan Huang Deviation of activation energy caused by neglecting a temperature term in Ozawa Equation . . . . . . . . . . . . . . . . 704--713 Bo Zhou and Nenad Trinajsti\'c Some properties of the reformulated Zagreb indices . . . . . . . . . . . . . 714--719 Haitao Zhang and Zaihang Zheng and Xuejun Cui and Hongyan Wang and Mei Han Multi-scales association modeling of membrane water resistance indexes . . . 720--732 Heping Zhang and Dong Ye and Yunrui Liu A combination of Clar number and Kekulé count as an indicator of relative stability of fullerene isomers of C$_{60}$ . . . . . . . . . . . . . . . . 733--740 Nikolai A. Tikhonov Oscillations of the concentration during sorption of amino acids on ion exchanger grains . . . . . . . . . . . . . . . . . 741--751 R. F. Nalewajski Electronic-geometric coupling in model reactive system . . . . . . . . . . . . 752--775 Shigeru Arimoto and Mark Spivakovsky and Keith F. Taylor and Paul G. Mezey Proof of the Fukui conjecture via resolution of singularities and related methods. IV . . . . . . . . . . . . . . 776--790 Goong Chen and Zhonghai Ding and Chang-Shou Lin and Dudley Herschbach and Marlan O. Scully Variational justification of the dimensional-scaling method in chemical physics: the H-atom . . . . . . . . . . 791--811 I. I. Guseinov Expansion formulae for two-center charge densities of integer and noninteger $n$ generalized exponential type orbitals with hyperbolic cosine and their use in evaluation of multicenter multielectron integrals . . . . . . . . . . . . . . . 812--815 Michael J. Bucknum and Bin Wen and Eduardo A. Castro Trigohexagonite . . . . . . . . . . . . 816--826 Burcu Tunga and Metin Demiralp The influence of the support functions on the quality of enhanced multivariance product representation . . . . . . . . . 827--840
A. K. Dutt Turing pattern amplitude equation for a model glycolytic reaction-diffusion system . . . . . . . . . . . . . . . . . 841--855 Alfred Huber A new time dependent approach for solving electrochemical interfaces. Part I: theoretical considerations using Lie group analysis . . . . . . . . . . . . . 856--875 Min-Cang Zhang and Bo An and Huang-Fu Guo-Qing Exact solutions of a new Coulomb ring-shaped potential . . . . . . . . . 876--882 S. Gluzman and V. I. Yukalov Self-similar extrapolation from weak to strong coupling . . . . . . . . . . . . 883--913 Ramon Carbó-Dorca and Emili Besalú A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere 914--924 Ibraheem Alolyan and T. E. Simos High algebraic order methods with vanished phase-lag and its first derivative for the numerical solution of the Schrödinger equation . . . . . . . . 925--958 Alla P. Toropova and Andrey A. Toropov and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL . . . . . . . . . . 959--987 Toshikatsu Koga and Masahiro Sekiya Electron-pair radial density functions 988--1000 Víctor Delgado The Sherman equations as a nonlinear Perron eigenvalue problem . . . . . . . 1001--1009 Genyuan Li and Herschel Rabitz D-MORPH regression: application to modeling with unknown parameters more than observation data . . . . . . . . . 1010--1035 J. P. Killingbeck and A. Lakhlifi A perturbation approach to finite difference methods . . . . . . . . . . . 1036--1043 G. Hariharan and K. Kannan Haar wavelet method for solving some nonlinear Parabolic equations . . . . . 1044--1061 Miodrag Mateljevi\'c and Vladimir Bozin and Ivan Gutman Energy of a polynomial and the Coulson integral formula . . . . . . . . . . . . 1062--1068 Piyali Ghosh and Bholanath Mandal Characteristic polynomials of alternant edge weighted linear chains with subsequent application to some linear poly ($p$-phenylene) graphs . . . . . . 1069--1091 Ibraheem Alolyan and T. E. Simos Mulitstep methods with vanished phase-lag and its first and second derivatives for the numerical integration of the Schrödinger equation 1092--1143 Guang Hu and Wen-Yuan Qiu and Xiao-Sheng Cheng and Shu-Ya Liu Erratum to: The complexity of Platonic and Archimedean polyhedral links . . . . 1144--1144
Stefan Varga On robust density fitting in molecules and extended systems . . . . . . . . . . 1--5 Paul W. Ayers and Ramon Carbó-Dorca The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix . . 6--11 Young Lee and Donald J. Kouri and David K. Hoffman Minimum uncertainty wavelets in non-relativistic super-symmetric quantum mechanics . . . . . . . . . . . . . . . 12--34 Tomislav P. Zivkovi\'c Exact treatment of generalized modifications of finite-dimensional systems by the LRM approach . . . . . . 35--78 S. Jablan and Lj. Radovi\'c and R. Sazdanovi\'c Tutte and Jones polynomials of links, polyominoes and graphical recombination patterns . . . . . . . . . . . . . . . . 79--94 Shinsaku Fujita Theory of organic stereoisomerism in harmony with molecular symmetry . . . . 95--162 M. M. Canedo and J. L. González-Hernández KINMODEL (AGDC): a multipurpose computational method for kinetic treatment . . . . . . . . . . . . . . . 163--184 Subhash C. Basak and D. Mills Quantitative structure-activity relationship studies of boron-containing dipeptide proteasome inhibitors using calculated mathematical descriptors . . 185--200 B. A. Mamedov and E. Çopuro\uglu Use of binomial coefficients in fast and accurate calculation of Löwdin-alpha radial functions . . . . . . . . . . . . 201--207 Juan R. Jeanniton Quantum transition state theory: featuring ensemble pre-equilibrium approximation . . . . . . . . . . . . . 208--240 M. L. Strekalov Building transition probabilities per collision from transition rates per unit time for finding the mean observable quantities in the gas phase . . . . . . 241--250 Momchil Velkovsky and Rachel Snider and David E. Cliffel and John P. Wikswo Modeling the measurements of cellular fluxes in microbioreactor devices using thin enzyme electrodes . . . . . . . . . 251--275 Anna Mozrzymas and Bozenna Rózycka-Roszak Prediction of critical micelle concentration of cationic surfactants using connectivity indices . . . . . . . 276--289 I. I. Guseinov Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb--Yukawa like correlated interaction potentials of integer and noninteger indices . . . . . . . . . . . 290--295 Nicolas Champagnat and Chris Chipot and Erwan Faou Reconciling alternate methods for the determination of charge distributions: a probabilistic approach to high-dimensional least-squares approximations . . . . . . . . . . . . . 296--324
Minjie Zhang and Shuchao Li On the zeroth-order general Randi\'c index . . . . . . . . . . . . . . . . . 325--327 Brian Wesley Williams Alternate solutions for two particular third order kinetic rate laws . . . . . 328--334 N. H. March and A. Krishtal and C. Van Alsenoy and J. D. Talman Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge . . . . . . . . . . 335--341 Veerabahu Shanmugasundaram and Gerald M. Maggiora Application of Shannon-like diversity measures to cell-based chemistry spaces 342--355 Dante M. Lepore and Carl Barratt and Pauline M. Schwartz Computational models of chemical systems inspired by Braess' paradox . . . . . . 356--370 Roman F. Nalewajski Through-space and through-bridge components of chemical bonds . . . . . . 371--392 N. A. Baykara and Ercan Gürvit and Metin Demiralp The fluctuationlessness approach to the numerical integration of functions with a single variable by integrating Taylor expansion with explicit remainder term 393--406 Aysegül Kursunlu and Metin Demiralp A fluctuation removal based univariate integration over prescribed nodes: certain important aspects of one node fluctuation free integration . . . . . . 407--427 Aysegül Kursunlu and Metin Demiralp A fluctuation removal based univariate integration over prescribed nodes . . . 428--443 Hui Gao and Yan Fu Mean residence time of Markov processes for particle transport in fluidized bed reactors . . . . . . . . . . . . . . . . 444--456 G. Rahamathunissa and P. Manisankar and L. Rajendran and K. Venugopal Modeling of nonlinear boundary value problems in enzyme-catalyzed reaction diffusion processes . . . . . . . . . . 457--474 Duangkamon Baowan and Barry J. Cox and James M. Hill Modelling the joining of nanocones and nanotubes . . . . . . . . . . . . . . . 475--488 Liu Zhifang and C. Rongsi The structure character of essentially disconnected polyomino graphs . . . . . 489--506 Yaoxiong Wang and Rebing Wu and Xin Chen and Yunjian Ge and Junhui Shi and Herschel Rabitz and Feng Shuang Quantum state transformation by optimal projective measurements . . . . . . . . 507--519 Nuri Ozalp and Elgiz Bairamov Uniform convergence and computation of the generalized exponential integrals 520--530 Alberto d'Onofrio Globally attractive oscillations in open monosubstrate allosteric enzyme reactions . . . . . . . . . . . . . . . 531--545 Roman F. Nalewajski Chemical bonds from through-bridge orbital communications in prototype molecular systems . . . . . . . . . . . 546--561 Dariusz Szczepanik and Janusz Mrozek Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution . . . . . . . 562--575 Necmettin Yildirim and Jonathan K. Statz Response analysis in biochemical chain reactions with negative feedforward and feedbackward loops . . . . . . . . . . . 576--591 Roman F. Nalewajski Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments . . . . . . . . . . 592--608 Ebru Ergun and Elgiz Bairamov On the eigenvalues of a $3$ by $3$ non-Hermitian Hamiltonian . . . . . . . 609--617
Ramon Carbó-Dorca Logical Kronecker delta deconstruction of the absolute value function and the treatment of absolute deviations . . . . 619--624 Leon Cohen On the generalization of the Edgeworth/Gram--Charlier series . . . . 625--628 N. A. Tikhonov and M. G. Tokmachev Mathematical modelling of low-frequency oscillations in solute transport by diffusion through a membrane . . . . . . 629--642 Anirban Banerji and Indira Ghosh Mathematical criteria to observe mesoscopic emergence of protein biochemical properties . . . . . . . . . 643--665 J. Chaves and J. M. Barroso and E. Besalú An iterative perturbation theory with a Hamiltonian modifier . . . . . . . . . . 666--686 Nejla Altay and Metin Demiralp A high dimensional model representation based numerical method for solving ordinary differential equations . . . . 687--710 Ibraheem Alolyan and T. E. Simos A family of eight-step methods with vanished phase-lag and its derivatives for the numerical integration of the Schrödinger equation . . . . . . . . . . 711--764 Ailin Qian and Yan Li Optimal error bound and generalized Tikhonov regularization for identifying an unknown source in the heat equation 765--775 A. M. Bersani and E. Bersani and L. Mastroeni Modeling the action of drugs on cellular enzymes by means of optimal control techniques . . . . . . . . . . . . . . . 776--795 Hua-Jun Luo and Jun-Zhi Wang and Kun Zou QSAR study on cytotoxic activity (against KB cells) of some hederagenin diglycosides using support vector regression . . . . . . . . . . . . . . . 796--805 Roman F. Nalewajski On interference of orbital communications in molecular systems . . 806--815 Z. D. Zhang and N. H. March Are the critical exponents for Anderson localization due to disorder well understood? . . . . . . . . . . . . . . 816--820
P. Cassam-Chena\"\i Rayleigh--Schrödinger perturbation theory generalized to eigen-operators in non-commutative rings . . . . . . . . . 821--835 R. Carbó-Dorca and E. Besalú Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg--Kohn theorem (HKT) . . . . . 836--842 Mathieu Dutour Sikiri\'c and Patrick W. Fowler Cubic polyhedral Ramanujan graphs with face size no larger than six . . . . . . 843--858 James D. Benson Stability analysis of several non-dilute multiple solute transport equations . . 859--869 F. Calogero and F. Leyvraz and M. Sommacal Novel rate equations describing isochronous chemical reactions . . . . . 870--879 Shigeru Arimoto Fundamental notions for the second generation Fukui project and a prototypal problem of the normed repeat space and its super spaces . . . . . . . 880--893 Burcu Tunga and Metin Demiralp Fluctuation free multivariate integration based logarithmic HDMR in multivariate function representation . . 894--909 Tomoki Imada and Shunsuke Ota and Hiroshi Nagamochi and Tatsuya Akutsu Efficient enumeration of stereoisomers of tree structured molecules using dynamic programming . . . . . . . . . . 910--970
S. López-Rosa and J. Montero and P. Sánchez-Moreno and J. Venegas and J. S. Dehesa Position and momentum information-theoretic measures of a $D$-dimensional particle-in-a-box . . . 971--994 Romas Baronas and Juozas Kulys and Karolis Petrauskas and Julija Razumiene Modelling carbon nanotube based biosensor . . . . . . . . . . . . . . . 995--1010 I. I. Guseinov Unified treatment of complex and real rotation-angular functions for two-center overlap integrals over arbitrary atomic orbitals . . . . . . . 1011--1013 Yelda Aygar and Elgiz Bairamov Properties of the two-dimensional exponential integral functions . . . . . 1014--1025 Hao Zheng and Weimin Han On some discretization methods for solving a linear matrix ordinary differential equation . . . . . . . . . 1026--1041 Duangkamon Baowan and Kittisak Chayantrakom and Pairote Satiracoo and Barry J. Cox Mathematical modelling for equilibrium configurations of concentric gold nanoparticles . . . . . . . . . . . . . 1042--1053 V. V. Gubernov and A. V. Kolobov and A. A. Polezhaev and H. S. Sidhu Pulsating instabilities in the Zeldovich--Liñán model . . . . . . . . . . 1054--1070 Balázs Szalkai and István Szalkai Counting minimal reactions with specific conditions in $ {\mathbb {R}^4} $ . . . 1071--1085 Teik-Cheng Lim Application of extended-Rydberg parameters in general Morse potential functions . . . . . . . . . . . . . . . 1086--1091 M. Alper Tunga A Matrix Based Indexing HDMR method for multivariate data modelling . . . . . . 1092--1114
Thien Tran-Duc and Ngamta Thamwattana and James M. Hill Orientation of a benzene molecule inside a carbon nanotube . . . . . . . . . . . 1115--1127 Canrong Tian Turing patterns created by cross-diffusion for a Holling II and Leslie--Gower type three species food chain model . . . . . . . . . . . . . . 1128--1150 Mantas Puida and Albertas Malinauskas and Feliksas Ivanauskas Modeling of electrocatalysis at conducting polymer modified electrodes: nonlinear current-concentration profiles 1151--1162 Gábor Szederkényi and Katalin M. Hangos Finding complex balanced and detailed balanced realizations of chemical reaction networks . . . . . . . . . . . 1163--1179 Teik-Cheng Lim Split series potential energy function 1180--1191 A. David Baker and Mark D. Baker and Christopher R. H. Hanusa Corner ion, edge-center ion, and face-center ion Madelung expressions for sodium chloride . . . . . . . . . . . . 1192--1198 Yun Li and Shengkai Xing and Xuezhuang Zhao and Zhenfeng Shang and Zunsheng Cai and Xiufang Xu and Guichang Wang and Ruifang Li Fuzzy symmetries of two classes of linear polyacene molecules . . . . . . . 1199--1216
Tamás Zoboki and Péter R. Surján A stationary property of the APSG wave function . . . . . . . . . . . . . . . . 1217--1225 Roman F. Nalewajski and Piotr Gurdek On the implicit bond-dependency origins of bridge interactions . . . . . . . . . 1226--1237 Douglas J. Klein and Vladimir R. Rosenfeld Phased graphs and graph energies . . . . 1238--1244 Douglas J. Klein and Vladimir R. Rosenfeld Phased cycles . . . . . . . . . . . . . 1245--1255 Douglas J. Klein and Vladimir R. Rosenfeld Dinormal graphs . . . . . . . . . . . . 1256--1262 Matthew D. Johnston and David Siegel Linear conjugacy of chemical reaction networks . . . . . . . . . . . . . . . . 1263--1282 Z. D. Zhang and N. H. March Temperature-time duality exemplified by Ising magnets and quantum-chemical many electron theory . . . . . . . . . . . . 1283--1290 Yuli Liu and Paul W. Ayers Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method . . . . . 1291--1301 Axel Schulze-Halberg Two-dimensional Darboux transformations for non-separable angular equations and solvable non-central potentials . . . . 1302--1310 Guillermo Restrepo and Douglas J. Klein Predicting densities of nitrocubanes using partial orders . . . . . . . . . . 1311--1321 Gyula Tasi and Dóra Barna Analytical and numerical computation of error propagation of model parameters 1322--1329 A. Konguetsof A hybrid method with phase-lag and derivatives equal to zero for the numerical integration of the Schrödinger equation . . . . . . . . . . . . . . . . 1330--1356 G. Milani and F. Milani EPDM accelerated sulfur vulcanization: a kinetic model based on a genetic algorithm . . . . . . . . . . . . . . . 1357--1383 Christopher G. Jesudason I. Numerical nonlinear analysis: differential methods and optimization applied to chemical reaction rate determination . . . . . . . . . . . . . 1384--1415 Hesam Sharifi Rational groups and integer-valued characters of Thompson group Th . . . . 1416--1423 M. L. Senent Ab initio spectroscopic studies of non-rigid molecules: an application to acetic acid . . . . . . . . . . . . . . 1424--1435 Rados\law Szmytkowski On the derivative of the associated Legendre function of the first kind of integer order with respect to its degree (with applications to the construction of the associated Legendre function of the second kind of integer degree and order) . . . . . . . . . . . . . . . . . 1436--1477
Yujuan Huang and Tianming Wang Phylogenetic analysis of DNA sequences with a novel characteristic vector . . . 1479--1492 Parker Rogerson and Gustavo A. Arteca Molecular size scaling in families of protein native folds . . . . . . . . . . 1493--1506 Fadil Santosa and Benjamin Weitz An inverse problem in reaction kinetics 1507--1520 Darius Baronas and Feliksas Ivanauskas and Romas Baronas Mechanisms controlling the sensitivity of amperometric biosensors in flow injection analysis systems . . . . . . . 1521--1534 M. G. Marmorino Eigenvalue lower bounds with Bazley's special choice of an infinite-dimensional subspace . . . . . 1535--1543 Guglielmo Monaco A novel derivation of collision theory rate constants for a bimolecular reaction . . . . . . . . . . . . . . . . 1544--1557 Luz Dary Mercado and Ramon Carbó-Dorca Quantum similarity and discrete representation of molecular sets . . . . 1558--1572 Evelina Gaidamauskaite and Romas Baronas and Juozas Kulys Modelling synergistic action of laccase-based biosensor utilizing simultaneous substrates conversion . . . 1573--1586 Yujun Yang and Heping Zhang and Douglas J. Klein New Nordhaus--Gaddum-type results for the Kirchhoff index . . . . . . . . . . 1587--1598 A. I. Panin Polynomial approximations of electronic wave functions . . . . . . . . . . . . . 1599--1623 J. R. Fernández and M. C. Muñiz Numerical analysis of surfactant dynamics at air-water interface using the Henry isotherm . . . . . . . . . . . 1624--1645 Sanling Yuan and Pan Li and Yongli Song Delay induced oscillations in a turbidostat with feedback control . . . 1646--1666 E. Arribas and J. M. Villalba and M. Garcia-Moreno and M. L. Amo and F. Garcia-Sevilla and F. Garcia-Molina and J. L. Muñoz-Muñoz and R. Varon Characterization of unstable enzyme systems which evolve according to a three-exponential equation . . . . . . . 1667--1686 Amlan K. Roy Density functional calculation of many-electron systems in Cartesian coordinate grid . . . . . . . . . . . . 1687--1699 Shigeru Arimoto and Mark Spivakovsky and Eiji Yoshida and Keith F. Taylor and Paul G. Mezey Proof of the Fukui conjecture via resolution of singularities and related methods. V . . . . . . . . . . . . . . . 1700--1712 M. Uma Maheswari and L. Rajendran Analytical solution of non-linear enzyme reaction equations arising in mathematical chemistry . . . . . . . . . 1713--1726 S. Thiagarajan and A. Meena and S. Anitha and L. Rajendran Analytical expression of the steady-state catalytic current of mediated bioelectrocatalysis and the application of He's Homotopy perturbation method . . . . . . . . . . 1727--1740 S. Sánchez and F. Casas and A. Fernández New analytic approximations based on the Magnus expansion . . . . . . . . . . . . 1741--1758 Milan Randi\'c and Rok Orel On numerical characterization of proteomics maps based on partitioning of $2$-D maps into Voronoi regions . . . . 1759--1768 Emili Besalú and Ramon Carbó-Dorca The general Gaussian product theorem . . 1769--1784 Hao Zheng and Weimin Han On simplified spherical harmonics equations for the radiative transfer equation . . . . . . . . . . . . . . . . 1785--1797 László Varga and Botond Szabó and István Gy. Zsély and András Zempléni and Tamás Turányi Numerical investigation of the uncertainty of Arrhenius parameters . . 1798--1809 Debajit Chakraborty and Paul W. Ayers Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions 1810--1821 Debajit Chakraborty and Paul W. Ayers Assessment of the March--Santamaria kinetic energy pair-density functional 1822--1830
Metin Aktas Novel bound states treatment of the two dimensional Schrödinger equation with pseudocentral potentials plus multiparameter noncentral potential . . 1831--1842 Ibraheem Alolyan and T. E. Simos A family of ten-step methods with vanished phase-lag and its first derivative for the numerical solution of the Schrödinger equation . . . . . . . . 1843--1888 Thorsten Rohwedder and Reinhold Schneider An analysis for the DIIS acceleration method used in quantum chemistry calculations . . . . . . . . . . . . . . 1889--1914 Yuli Liu and Steven K. Burger and Paul W. Ayers Newton trajectories for finding stationary points on molecular potential energy surfaces . . . . . . . . . . . . 1915--1927 Helmut Harbrecht On analytical derivatives for geometry optimization in the polarizable continuum model . . . . . . . . . . . . 1928--1936 Chandrachur Das and Kamal Bhattacharyya Construction of stationary quantum states with targeted energies . . . . . 1937--1948 Carlos Baleizão and Mário N. Berberan-Santos Enzyme kinetics with a twist . . . . . . 1949--1960 Mihail Barbosu and Vasile Mioc and Daniel Pasca and Ferenc Szenkovits The two-body problem with generalized Lennard-Jones potential . . . . . . . . 1961--1975 Jose Ailton Conceicao Bispo and Carlos Francisco Sampaio Bonafe and Volnei Brito de Souza and João Batista de Almeida e Silva and Giovani Brandao Mafra de Carvalho Extending the kinetic solution of the classic Michaelis--Menten model of enzyme action . . . . . . . . . . . . . 1976--1995 Burcu Tunga and Metin Demiralp Constancy maximization based weight optimization in high dimensional model representation for multivariate functions . . . . . . . . . . . . . . . 1996--2012 I. M. Bayanov and R. Vanhaelst The numerical simulation of vanadium RedOx flow batteries . . . . . . . . . . 2013--2031 Bijoy K. Dey Optimal non-linear dimension reduction scheme for classical molecular dynamics 2032--2052 Xiao-Yan Gu and Shi-Hai Dong Energy spectrum of the Manning--Rosen potential including centrifugal term solved by exact and proper quantization rules . . . . . . . . . . . . . . . . . 2053--2062 Xian'an Jin and Fuji Zhang The architecture and the Jones polynomial of polyhedral links . . . . . 2063--2088 Ying Liu and Bihui Liu and Yue Liu and Michael G. B. Drew Correlations between two sets of angular relation equations . . . . . . . . . . . 2089--2108 Ramon Carbó-Dorca Quantum similarity, volume functions and generalized Carbó indices . . . . . . . . 2109--2115
Gilles Gnacadja Reachability, persistence, and constructive chemical reaction networks (part I): reachability approach to the persistence of chemical reaction networks . . . . . . . . . . . . . . . . 2117--2136 Gilles Gnacadja Reachability, persistence, and constructive chemical reaction networks (part II): a formalism for species composition in chemical reaction network theory and application to persistence 2137--2157 Gilles Gnacadja Reachability, persistence, and constructive chemical reaction networks (part III): a mathematical formalism for binary enzymatic networks and application to persistence . . . . . . . 2158--2176 H. Hogreve Rigorous energy bounds for two-electron systems . . . . . . . . . . . . . . . . 2177--2189 Yue Chan and James M. Hill Dynamics of benzene molecules situated in metal-organic frameworks . . . . . . 2190--2209 M. Falati and G. Hojjati Integration of chemical stiff ODEs using exponential propagation method . . . . . 2210--2230 E. Besalú and R. Carbó-Dorca $n$-Dimensional Euclidean space Gaussian enfoldment . . . . . . . . . . . . . . . 2231--2243 Ramon Carbó-Dorca and Emili Besalú Geometry of $n$-dimensional Euclidean space Gaussian enfoldments . . . . . . . 2244--2249 Slavik Jablan and Ljiljana Radovi\'c and Radmila Sazdanovi\'c Nonplanar graphs derived from Gauss codes of virtual knots and links . . . . 2250--2267 N. H. March and Á. Nagy Scaling of some chemical properties of tetrahedral and octahedral molecules plus almost spherical C and B cages . . 2268--2274 David F. Anderson Boundedness of trajectories for weakly reversible, single linkage class reaction systems . . . . . . . . . . . . 2275--2290 D. Baowan and N. Thamwattana Modelling adsorption of a water molecule into various pore structures of silica gel . . . . . . . . . . . . . . . . . . 2291--2307 Roman F. Nalewajski Entropy/information descriptors of the chemical bond revisited . . . . . . . . 2308--2329 Laszlo Tarko A new manner to use application of Shannon Entropy in similarity computation . . . . . . . . . . . . . . 2330--2344 Dorota Bieli\'nska-Waz Graphical and numerical representations of DNA sequences: statistical aspects of similarity . . . . . . . . . . . . . . . 2345--2407 Dzevad Belki\'c and Karen Belki\'c The potential for practical improvements in cancer diagnostics by mathematically-optimized magnetic resonance spectroscopy . . . . . . . . . 2408--2440 Utz-Uwe Haus and Raymond Hemmecke and Sebastian Pokutta Reconstructing biochemical cluster networks . . . . . . . . . . . . . . . . 2441--2456 María Belén Ruiz Evaluation of Hylleraas--CI atomic integrals. III. Two-electron kinetic energy integrals . . . . . . . . . . . . 2457--2485 T. E. Simos A two-step method with vanished phase-lag and its first two derivatives for the numerical solution of the Schrödinger equation . . . . . . . . . . 2486--2518
Dávid Csercsik and Gábor Szederkényi and Katalin M. Hangos Parametric uniqueness of deficiency zero reaction networks . . . . . . . . . . . 1--8 Sharmistha Dhatt and Kamal Bhattacharyya Infinite square well with a sinusoidal bottom: a candidate for the Klauder phenomenon? . . . . . . . . . . . . . . 9--16 Ernst Joachim Weniger On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions . . . . . . . 17--81 Suraju Olusegun Ajadi Thermal explosion characteristics in a reduced kinetics model . . . . . . . . . 82--98 Genyuan Li and Herschel Rabitz General formulation of HDMR component functions with independent and correlated variables . . . . . . . . . . 99--130 Xiaoling Ke A lower bound on the number of elementary components of essentially disconnected generalized polyomino graphs . . . . . . . . . . . . . . . . . 131--140 V. Skakauskas and P. Katauskis Numerical study of the kinetics of unimolecular heterogeneous reactions onto planar surfaces . . . . . . . . . . 141--154 Raffaele D'Ambrosio and Elena Esposito and Beatrice Paternoster Parameter estimation in exponentially fitted hybrid methods for second order differential problems . . . . . . . . . 155--168 Parker Rogerson and Gustavo A. Arteca Size scaling behaviour in protein domains belonging to the all-$ \alpha $, all-$ \beta $, $ \alpha / \beta $, and $ \alpha + \beta $ folding classes . . . . 169--186 Mathieu Kessler and José Pérez Equivalence properties of the Cremer & Pople puckering coordinates for $N$-membered rings . . . . . . . . . . . 187--209 Ramon Carbó-Dorca and Emili Besalú Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces . . . . . . . . . . . . . . . 210--219 Nils A. Baas and Nadrian C. Seeman On the chemical synthesis of new topological structures . . . . . . . . . 220--232 H. H. Corzo and H. G. Laguna and R. P. Sagar Localization-delocalization phenomena in a cyclic box . . . . . . . . . . . . . . 233--248 Tomotaka Miyazawa and Munehiro Aratake and Susumu Onaka Superspherical-shape approximation to describe the morphology of small crystalline particles having near-polyhedral shapes with round edges 249--260 Rui Yang and Heping Zhang Hexagonal resonance of (3,6)-fullerenes 261--273 Matthew D. Johnston and David Siegel and Gábor Szederkényi A linear programming approach to weak reversibility and linear conjugacy of chemical reaction networks . . . . . . . 274--288 M. E. Kanal and N. A. Baykara and M. Demiralp Theory and algorithm of the inversion method for pentadiagonal matrices . . . 289--299 Duangkamon Baowan Modelling of carbon dioxide: methane separation using titanium dioxide nanotubes . . . . . . . . . . . . . . . 300--309
Jesús Vigo-Aguiar and Juan L. G. Guirao Advances in computational and mathematical chemistry . . . . . . . . . 311--312 Ramón Escobedo and Luis A. Fernández Optimal cooling strategies in polymer crystallization . . . . . . . . . . . . 313--324 M. A. Rey-Ronco and T. Alonso-Sánchez and M. P. Castro-García Modeling of neutron activation process with americium beryllium source. Application to the activation of fluorspar samples . . . . . . . . . . . 325--334 Alberto Maria Bersani and Guido Dell'Acqua Is there anything left to say on enzyme kinetic constants and quasi-steady state approximation? . . . . . . . . . . . . . 335--344 P. Alonso and R. Cortina and J. Ranilla and A. M. Vidal An efficient and scalable block parallel algorithm of Neville elimination as a tool for the CMB maps problem . . . . . 345--358 Raquel Cumeras and Isabel Gr\`acia and Eduard Figueras and Luis Fonseca and Joaquin Santander and Marc Salleras and Carlos Calaza and Neus Sabaté and Carles Cané Modelling a P-FAIMS with multiphysics FEM . . . . . . . . . . . . . . . . . . 359--373 Juan Luis García Guirao and María T. de Bustos Dynamics of pseudo-radioactive chemical products via sampling theory . . . . . . 374--378 Jesús Vigo-Aguiar and Ian Hamilton and Stephen K. Gray Computer science and mathematics for chemistry-related applications . . . . . 379--380 B. Cantó and S. C. Cardona and C. Coll and J. Navarro-Laboulais and E. Sánchez Dynamic optimization of a gas-liquid reactor . . . . . . . . . . . . . . . . 381--393 T. Alonso-Sánchez and M. A. Rey-Ronco and M. P. Castro-García and F. J. Carnero-Rodríguez Design for an asymmetrical cyclic neutron activation process for determining fluorite grade in fluorspar concentrate . . . . . . . . . . . . . . 394--409 P. Alonso and F. Argüeso and R. Cortina and J. Ranilla and A. M. Vidal Detecting point sources in CMB maps using an efficient parallel algorithm 410--420 Timo Strunk and Moritz Wolf and Wolfgang Wenzel Peptide structure prediction using distributed volunteer computing networks 421--428 José R. Fernández and María del Carmen Muñiz and Cristina Núñez Numerical behavior of a linear mixed kinetic-diffusion model for surfactant adsorption at the air-water interface 429--438
Patrick Cassam-Chena\"\i Guest editorial . . . . . . . . . . . . 439--439 Kurusch Ebrahimi-Fard and José M. Gracia-Bondía Harmonium as a laboratory for mathematical chemistry . . . . . . . . . 440--454 Brian Weiner Generalized $P$, $Q$ and $G$ conditions 455--491 Carmela Valdemoro and Diego R. Alcoba and Ofelia B. Oña and Luis M. Tel and Encarnación Pérez-Romero Combining the $G$-particle-hole hypervirial equation and the Hermitian operator method to study electronic excitations and de-excitations . . . . . 492--509 Grzegorz Pestka and Miros\law Bylicki and Jacek Karwowski Geminals in Dirac--Coulomb Hamiltonian eigenvalue problem . . . . . . . . . . . 510--533 Péter R. Surján and Ágnes Szabados and Péter Jeszenszki and Tamás Zoboki Strongly orthogonal geminals: size-extensive and variational reference states . . . . . . . . . . . . . . . . . 534--551 Christian Brouder and Frédéric Patras Nonlocal, noncommutative diagrammatics and the linked cluster theorems . . . . 552--576 Roberto Marquardt Non linear adjustments with external conditions . . . . . . . . . . . . . . . 577--587 Claire Rist and Alexandre Faure A Monte Carlo error estimator for the expansion of rigid-rotor potential energy surfaces . . . . . . . . . . . . 588--601 Raoul Bourquin and Vasile Gradinaru and George A. Hagedorn Non-adiabatic transitions near avoided crossings: theory and numerics . . . . . 602--619 Clotilde Fermanian-Kammerer and Caroline Lasser Single switch surface hopping for molecular quantum dynamics . . . . . . . 620--635 Viktor Szalay and Tamás Szidarovszky and Gábor Czakó and Attila G. Császár A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements . . . . . . . 636--651 P. Cassam-Chena\"\i and A. Ilmane Frequently asked questions on the mean field configuration interaction method. I --- Distinguishable degrees of freedom 652--667
Akitomo Tachibana General relativistic symmetry of electron spin torque . . . . . . . . . . 669--688 Weimin Han and Joseph A. Eichholz and Ge Wang On a family of differential approximations of the radiative transfer equation . . . . . . . . . . . . . . . . 689--702 Izabella Irsai and Cornelia Majdik and Alexandru Lupan and Radu Silaghi-Dumitrescu Secondary structure elements in polylactic acid models . . . . . . . . . 703--733 Ramon Carbó-Dorca Scaled Euclidian distances: a general dissimilarity index with a suitably defined geometrical foundation . . . . . 734--740 Ramon Carbó-Dorca Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases . . . 741--751 Banghe Li and Bo Li and Yuefeng Shen An improved method to measure all rate constants in the simplest enzyme kinetics model . . . . . . . . . . . . . 752--764 Les\law K. Bieniasz Automatic simulation of electrochemical transients by the adaptive Huber method for Volterra integral equations involving Kernel terms $ \exp [ - \alpha (t - \tau)] {\rm erex} \{ [\beta (t - \tau)]^{1 / 2} \} $ and $ \exp [ - \alpha (t - \tau)] {\rm daw} \{ [\beta (t \tau)]^{1 / 2} \} $ . . . . . . . . . 765--781 Ibraheem Alolyan and T. E. Simos New open modified trigonometrically-fitted Newton--Cotes type multilayer symplectic integrators for the numerical solution of the Schrödinger equation . . . . . . . . . . 782--804 K. T. Gimre and R. V. Whiteley, Jr. and C. M. Guenther The analytical determination of kinetic parameters for a bimolecular EC mechanism from chronoamperometric data 805--818 Shayak Bhattacharjee and D. S. Ray and J. K. Bhattacharjee Bohr--Sommerfeld quantisation and molecular potentials . . . . . . . . . . 819--832 M. G. Marmorino and Abdullah Almayouf and Tyler Krause and Doan Le Optimization of the Temple lower bound 833--842 Paul G. Mezey Unexpected expectation values for latent molecular properties . . . . . . . . . . 843--849 Metin Demiralp and Emre Demiralp and Luis Hernandez-Garcia A probabilistic foundation for dynamical systems: theoretical background and mathematical formulation . . . . . . . . 850--869 Emre Demiralp and Metin Demiralp and Luis Hernandez-Garcia A probabilistic foundation for dynamical systems: phenomenological reasoning and principal characteristics of probabilistic evolution . . . . . . . . 870--880 Shi-Hai Dong and M. Cruz-Irisson Energy spectrum for a modified Rosen--Morse potential solved by proper quantization rule and its thermodynamic properties . . . . . . . . . . . . . . . 881--892 Tomaz Pisanski and Alexandru T. Balaban Flag graphs and their applications in mathematical chemistry for benzenoids 893--903 Sasan Karimi and Anthony Delgado and Marty Lewinter A combinatorial/geometric analysis of parallelogram-like benzenoids . . . . . 904--913 N. H. March and G. G. N. Angilella and R. Pucci Equation of motion of the correlated first-order density matrix for the ground-state of the Hookean atom with two electrons . . . . . . . . . . . . . 914--919 Z. D. Zhang and N. H. March Proposed connection between critical exponents and fractal dimensions in the Ising model . . . . . . . . . . . . . . 920--925 Paul G. Mezey Molecular fragment shape variation index for functional groups and the holographic properties of electron density . . . . . . . . . . . . . . . . 926--933 Eva Simon and Paul G. Mezey Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers . . . . . . . . . . . . 934--941 Zoltan Antal and Paul G. Mezey Molecular fragment shape variation index applied to intramolecular interaction studies . . . . . . . . . . . . . . . . 942--948 Gustavo A. Arteca and Josep M. Aulló and O. Tapia Constructing quantum mechanical models starting from diabatic schemes: Quantum states for simulations bond break/formation --- I. Feshbach-like quantum states and electronuclear wave functions . . . . . . . . . . . . . . . 949--970 Altug Arda and Ramazan Sever Exact solutions of the Schrödinger equation via Laplace transform approach: pseudoharmonic potential and Mie-type potentials . . . . . . . . . . . . . . . 971--980 Ramon Carbó-Dorca and Emili Besalú On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP) . . . . . . . 981--988 Hal L. Smith Global dynamics of the smallest chemical reaction system with Hopf bifurcation 989--995 Dan Lu and Pan-Pan Zhou and Wen-Yuan Qiu Models of virus capsids containing $ 72 $ pentameric capsomeres . . . . . . . . 996--1002 Vesselin Petrov and Fernando Pina Complete resolution of the reaction rates of flavylium networks. The role played by 2-phenyl-2H-chromen-4-ol and the hydroxyl attack to the quinoidal base . . . . . . . . . . . . . . . . . . 1003--1019
M. L. Strekalov Laguerre polynomial solutions to master equation for vibrational energy relaxation in gases . . . . . . . . . . 1021--1030 Chien-Pin Chou and Henryk A. Witek Comment on ``Zhang--Zhang polynomials of cyclo-polyphenacenes'' by Q. Guo, H. Deng, and D. Chen . . . . . . . . . . . 1031--1033 Michael J. Bucknum and Eduardo A. Castro On the n-diamond and i-carbon nanocrystalline forms . . . . . . . . . 1034--1038 K. J. Oyewumi and K. D. Sen Exact solutions of the Schrödinger equation for the pseudoharmonic potential: an application to some diatomic molecules . . . . . . . . . . . 1039--1059 S. R. Sultan and W. J. N. Fernando and Suhairi A. Sata Coupled single-particle growth and kinetics modeling for styrene polymerization over silica-supported metallocene catalyst . . . . . . . . . . 1060--1078 A. I. Aptekarev and J. S. Dehesa and P. Sánchez-Moreno and D. N. Tulyakov Rényi entropy of the infinite well potential in momentum space and Dirichlet-like trigonometric functionals 1079--1090 Teik-Cheng Lim A power series potential energy function with adjustable index . . . . . . . . . 1091--1099 Elgiz Bairamov and Rukiye Özturk Mert and Zameddin Ismailov Selfadjoint extensions of a singular differential operator . . . . . . . . . 1100--1110 Maya Mincheva Oscillations in non-mass action kinetics models of biochemical reaction networks arising from pairs of subnetworks . . . 1111--1125 Weimin Han and Kendall Atkinson and Hao Zheng Some integral identities for spherical harmonics in an arbitrary dimension . . 1126--1135 Guido Dell'Acqua and Alberto Maria Bersani A perturbation solution of Michaelis--Menten kinetics in a ``total'' framework . . . . . . . . . . 1136--1148 M. L. Strekalov A uniform semiclassical representation of transition probabilities derived from factorization formulas . . . . . . . . . 1149--1160 Ramon Carbó-Dorca and Emili Besalú Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons . . 1161--1178 Ilona Nagy and János Tóth Microscopic reversibility or detailed balance in ion channel models . . . . . 1179--1199 Indra Rajasingh and Albert Muthumalai and R. Bharati and A. S. Shanthi Packing in honeycomb networks . . . . . 1200--1209 Shigeru Arimoto Multidimensional Magic Mountains and Matrix Art for the generalized repeat space theory . . . . . . . . . . . . . . 1210--1223 T. E. Simos High order closed Newton--Cotes exponentially and trigonometrically fitted formulae as multilayer symplectic integrators and their application to the radial Schrödinger equation . . . . . . . 1224--1261 Artit Hutem and Sutee Boonchui Numerical evaluation of second and third virial coefficients of some inert gases via classical cluster expansion . . . . 1262--1276 K. Indira and L. Rajendran Analytical expression of non steady-state concentration for the CE mechanism at a planar electrode . . . . 1277--1288 Richard K. F. Lee and James M. Hill General formulae for interacting spherical nanoparticles and fullerenes 1289--1303 Xinxing Wu and Peiyong Zhu Li--Yorke chaos in a coupled lattice system related with Belusov--Zhabotinskii reaction . . . . . 1304--1308 Shengkai Xing and Yun Li and Xuezhuang Zhao and Zunsheng Cai and Zhenfeng Shang and Xiufang Xu and Ruifang Li and Guichang Wang Symmetries and fuzzy symmetries of graphene molecules . . . . . . . . . . . 1309--1332 V. Margret PonRani and L. Rajendran Mathematical modelling of steady-state concentration in immobilized glucose isomerase of packed-bed reactors . . . . 1333--1346 Mate Barany and Botond Bertok and Csanad Imreh and L. T. Fan and Ferenc Friedler On the equivalence of direct mechanisms and structurally minimal pathways . . . 1347--1361
Ernesto Estrada Returnability as a criterion of disequilibrium in atmospheric reactions networks . . . . . . . . . . . . . . . . 1363--1372 Alexandra Goeke and Christian Schilli and Sebastian Walcher and Eva Zerz A note on the kinetics of suicide substrates . . . . . . . . . . . . . . . 1373--1377 Jerzy Cioslowski and Joanna Albin Electrostatic energy of polygonal charge distributions . . . . . . . . . . . . . 1378--1385 Xiao-Sheng Cheng and Xiaoyan Jiang and Huawei Dai The braid index of polyhedral links . . 1386--1397 Shayak Bhattacharjee and J. K. Bhattacharjee Lindstedt--Poincaré technique applied to molecular potentials . . . . . . . . . . 1398--1410 Wolfgang P. Angerer and Adolfo Zamora Eigenvalues of a statistical mechanics matrix . . . . . . . . . . . . . . . . . 1411--1419 Robert A. Van Gorder Schrödinger equations on $ {\mathbb {R}^3 \times \mathcal {M}} $ with non-separable potential . . . . . . . . 1420--1436 Roman F. Nalewajski and Dariusz Szczepanik and Janusz Mrozek Basis set dependence of molecular information channels and their entropic bond descriptors . . . . . . . . . . . . 1437--1457 Shane L. Hubler and Gheorghe Craciun Mass distributions of linear chain polymers . . . . . . . . . . . . . . . . 1458--1483 Altug Arda and Ramazan Sever Non-central potentials, exact solutions and Laplace transform approach . . . . . 1484--1494 Alexandra Goeke and Christian Schilli and Sebastian Walcher and Eva Zerz Computing quasi-steady state reductions 1495--1513 Béla Barabás and Ottilia Fülöp Star graph representations of chiral objects in graph theory . . . . . . . . 1514--1520 Janne Pesonen and Krister O. E. Henriksson and Jose Ramon López-Blanco and Pablo Chacón Normal mode analysis of molecular motions in curvilinear coordinates on a non-Eckart body-frame: an application to protein torsion dynamics . . . . . . . . 1521--1549 Chang Hyeong Lee and Pilwon Kim An analytical approach to solutions of master equations for stochastic nonlinear reactions . . . . . . . . . . 1550--1569 Tadeusz Bancewicz Excess hyperpolarizabilities: the irreducible tensor approach . . . . . . 1570--1581 Sutee Boonchui and Artit Hutem Excited-state energy eigenvalue and wave-function evaluation of the Gaussian symmetric double-well potential problem via numerical shooting method 1 . . . . 1582--1597 Francisco Garcia-Sevilla and Manuela Garcia-Moreno and Milagros Molina-Alarcon and María J. Garcia-Meseguer and José M. Villalba and Enrique Arribas and Ramón Varon Linear compartmental systems. I. Kinetic analysis and derivation of their optimized symbolic equations . . . . . . 1598--1624 Francisco Garcia-Sevilla and Manuela Garcia-Moreno and Milagros Molina-Alarcon and María J. Garcia-Meseguer and José M. Villalba and Enrique Arribas and Ramón Varon Linear compartmental systems: II --- a software to obtain the symbolic kinetic equations . . . . . . . . . . . . . . . 1625--1648 Alexander A. Kipriyanov and Alexander A. Kadetov and Alexey A. Kipriyanov and Alexander B. Doktorov Influence of the force interaction on accumulation of macroscopic correlations in elementary reaction $ A + B \to C $ 1649--1692 Kecai Deng and Jianguo Qian and Fuji Zhang Enumerating the total colorings of a polyhedron and application to polyhedral links . . . . . . . . . . . . . . . . . 1693--1705
M. L. Glasser and I. Nagy Moments of powers of the Hulthén density 1707--1710 M. Alper Tunga and Metin Demiralp Multivariate data modelling through Piecewise generalized HDMR method . . . 1711--1726 Emilio Martínez Torres Partition of symmetric powers of $G$-sets into orbits: application to the enumeration of force constants . . . . . 1727--1735 Th. Monovasilis Phase fitted symplectic partitioned Runge--Kutta methods for the numerical integration of the Schrödinger equation 1736--1746 Genyuan Li and Roberto Rey-de-Castro and Herschel Rabitz D-MORPH regression for modeling with fewer unknown parameters than observation data . . . . . . . . . . . . 1747--1764 Sofia Izmailov and XiaoJiang Feng and Genyuan Li and Herschel Rabitz A scalable algorithm for molecular property estimation in high dimensional scaffold-based libraries . . . . . . . . 1765--1790 Shinsaku Fujita Stereoisograms of trigonal bipyramidal compounds: I. Chirality and RS-stereogenicity free from the conventional ``chirality'' and ``stereogenicity'' . . . . . . . . . . . 1791--1814 Shinsaku Fujita Stereoisograms of trigonal bipyramidal compounds: II. RS-stereogenicity/RS-stereoisomerism versus stereogenicity/stereoisomerism, leading to a revised interpretation of Berry's pseudorotation . . . . . . . . . 1815--1860 Ibraheem Alolyan and T. E. Simos A new hybrid two-step method with vanished phase-lag and its first and second derivatives for the numerical solution of the Schrödinger equation and related problems . . . . . . . . . . . . 1861--1881 Moyocoyani Molina-Espíritu and Rodolfo O. Esquivel and Juan Carlos Angulo and Juan Antolín and Jesús S. Dehesa Information-theoretical complexity for the hydrogenic identity S$_N$2 exchange reaction . . . . . . . . . . . . . . . . 1882--1900 Parker Rogerson and Gustavo A. Arteca Scaling laws in simple and complex proteins: size scaling effects associated with domain number and folding class . . . . . . . . . . . . . 1901--1919 Altug Arda and Ramazan Sever Approximate analytical solutions of a two-term diatomic molecular potential with centrifugal barrier . . . . . . . . 1920--1930 Valentino A. Simpao HOA (Heaviside Operational Ansatz) revisited: recent remarks on novel exact solution methodologies in wavefunction analysis . . . . . . . . . . . . . . . . 1931--1972 Huseyin Akcay and Ramazan Sever Analytical solutions of Schrödinger equation for the diatomic molecular potentials with any angular momentum . . 1973--1987 Guo-Qing Huang-Fu and Min-Cang Zhang Solutions of the Schrödinger equation in the tridiagonal representation with the noncentral electric dipole plus a novel angle-dependent component . . . . . . . 1988--2000 Mantas Puida and Albertas Malinauskas and Feliksas Ivanauskas Modeling of electrocatalysis at chemically modified electrodes: a combination of second-order and Michaelis-type chemical kinetics . . . . 2001--2011 Vladimir R. Rosenfeld and Douglas J. Klein and Josep M. Oliva Enumeration of polycarborane isomers: especially dicarboranes . . . . . . . . 2012--2022 Evrim Korkmaz Özay and Metin Demiralp Combined small scale high dimensional model representation . . . . . . . . . . 2023--2042 Erin LeDell and Prabhat and Dmitry Yu. Zubarev and Brian Austin and William A. Lester, Jr. Classification of nodal pockets in many-electron wave functions via machine learning . . . . . . . . . . . . . . . . 2043--2050 J. P. Killingbeck and A. Lakhlifi Calculating probabilities without quadrature . . . . . . . . . . . . . . . 2051--2060
Wolfgang Quapp and Josep Maria Bofill Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: valley-ridge inflection points by Newton trajectories 2061--2085 Artit Hutem and Sutee Boonchui Evaluation of Coulomb and exchange integrals for higher excited states of helium atom by using spherical harmonics series . . . . . . . . . . . . . . . . . 2086--2102 Sutee Boonchui and Artit Hutem Excited-state energy eigenvalue and wave-function evaluation of the Gaussian asymmetric double-well potential problem via numerical shooting method 2 . . . . 2103--2119 Kristine Krukle-Berzina and Andris Actins and Agris Berzins A new methodology for the simulation of solid state phase transition kinetics by combination of nucleation and nuclei growth processes . . . . . . . . . . . . 2120--2129 V. V. Gubernov and J. J. Sharples and H. S. Sidhu and A. C. McIntosh and J. Brindley Properties of combustion waves in the model with competitive exo- and endothermic reactions . . . . . . . . . 2130--2140 Denis Ponomarev and Elisabeth Rodier and Martial Sauceau and Clémence Nikitine and Vadim Mizonov and Jacques Fages Modelling non-homogeneous flow and residence time distribution in a single-screw extruder by means of Markov chains . . . . . . . . . . . . . . . . . 2141--2154 Gustavo E. Massaccesi and Diego R. Alcoba and Ofelia B. Oña Symmetry-adapted formulation of the $G$-particle-hole hypervirial equation method . . . . . . . . . . . . . . . . . 2155--2167 Shinsaku Fujita Importance of the proligand-promolecule model in stereochemistry. II. The stereoisogram approach to stereoisomeric features of prismane derivatives . . . . 2168--2201 Shinsaku Fujita Importance of the proligand-promolecule model in stereochemistry. I. The unit-subduced-cycle-index (USCI) approach to geometric features of prismane derivatives . . . . . . . . . . 2202--2222 Burcu Tunga and Metin Demiralp Hybrid HDMR method with an optimized hybridity parameter in multivariate function representation . . . . . . . . 2223--2238 Tonghua Zhang Global analysis of continuous flow bioreactor and membrane reactor models with death and maintenance . . . . . . . 2239--2247 Xuezhuang Zhao and Shengkai Xing and Yun Li and Zunsheng Cai and Yinming Pan and Zhenfeng Shang and Guichang Wang and Xiufang Xu and Ruifang Li Molecular torus group . . . . . . . . . 2248--2271 Patrick W. Fowler and Mohammadreza Jooyandeh and Gunnar Brinkmann Face-spiral codes in cubic polyhedral graphs with face sizes no larger than 6 2272--2280 Michael J. Bucknum and Eduardo A. Castro and Bin Wen Isoglitter . . . . . . . . . . . . . . . 2281--2290 Mazvydas Mackevicius and Feliksas Ivanauskas and Aivaras Kareiva and Darius Jasaitis A closer look at the computer modeling and sintering optimization in the preparation of YAG . . . . . . . . . . . 2291--2302 Neetik Mukherjee New state dependent uncertainty principle and design of objective function for optimisation: utility of kinetic and potential energy uncertainties . . . . . . . . . . . . . 2303--2316 R. Pourgholi and N. Tavallaie and S. Foadian Applications of Haar basis method for solving some ill-posed inverse problems 2317--2337
Ramon Carbó-Dorca Quantum similarity matrices column set as holograms of DF molecular point clouds . . . . . . . . . . . . . . . . . 2339--2341 Matthew Hudelson and Barbara Logan Mooney and Aurora E. Clark Determining polyhedral arrangements of atoms using PageRank . . . . . . . . . . 2342--2350 Ibraheem Alolyan and T. E. Simos A new high order two-step method with vanished phase-lag and its derivatives for the numerical integration of the Schrödinger equation . . . . . . . . . . 2351--2373 Meihua Wei and Jianhua Wu and Gaihui Guo Turing structures and stability for the $1$-D Lengyel--Epstein system . . . . . 2374--2396 M. G. Marmorino and Abdullah Almayouf and Tyler Krause and Doan Le Lower bound to the ground-state expectation value of a positive unbounded operator using related bounded operators . . . . . . . . . . . . . . . 2397--2407 Patrick W. Fowler and Wendy Myrvold and William H. Bird Counterexamples to a proposed algorithm for Fries structures of benzenoids . . . 2408--2426 Aditya Kaushik and Ved Prakash Kaushik Analytic solution of nonlinear singularly perturbed initial value problems through iteration . . . . . . . 2427--2438 Xinxing Wu and Peiyong Zhu The principal measure and distributional $ (p, q)$-chaos of a coupled lattice system related with Belusov--Zhabotinskii reaction . . . . . 2439--2445 Shane L. Hubler and Gheorghe Craciun Counting chemical compositions using Ehrhart quasi-polynomials . . . . . . . 2446--2470 R. N. Kuzmin and D. S. Maximov and N. P. Savenkova and A. V. Shobukhov Mathematical modeling of hysteresis in porous electrodes . . . . . . . . . . . 2471--2477 Diego R. Alcoba and Ofelia B. Oña and Carmela Valdemoro and Luis M. Tel and Gustavo E. Massaccesi Drawing information from the ground state $G$-particle-hole matrix to study electronic excited states . . . . . . . 2478--2491 Lorenzo Fusi and Alessandro Monti and Mario Primicerio Determining calcium carbonate neutralization kinetics from experimental laboratory data . . . . . . 2492--2511 Mansoor H. Alshehri and Barry J. Cox and James M. Hill Interaction of double-stranded DNA inside single-walled carbon nanotubes 2512--2526 Dzevad Belki\'c and Karen Belki\'c A meta-analysis of studies using MR spectroscopy for evaluating suspicious lesions after radiation therapy of primary brain tumors . . . . . . . . . . 2527--2557 Dzevad Belki\'c and Karen Belki\'c Magnetic resonance spectroscopy with high-resolution and exact quantification in the presence of noise for improving ovarian cancer detection . . . . . . . . 2558--2576 G. Milani and F. Milani Direct and closed form analytical model for the prediction of reaction kinetic of EPDM accelerated sulphur vulcanization . . . . . . . . . . . . . 2577--2605 Shigeru Arimoto and Mark Spivakovsky and Massoud Amini and Eiji Yoshida and Masaaki Yokotani and Tokio Yamabe Repeat space theory applied to carbon nanotubes and related molecular networks. III . . . . . . . . . . . . . 2606--2622 Konstantin Fackeldey and Martina Klimm and Marcus Weber A coarse graining method for the dimension reduction of the state space of biomolecules . . . . . . . . . . . . 2623--2635
Hai-Ying Shan and Jia-Yu Shao The proof of a conjecture on the comparison of the energies of trees . . 2637--2647 John P. Killingbeck and Alain Grosjean A simple Hill-series approach to the linear potential . . . . . . . . . . . . 2648--2658 Min-Cang Zhang Tridiagonal treatment for the Schrödinger equation with a noncentral electric dipole ring-shaped potential . . . . . . 2659--2670 Daniel Pasca and Cláudia Valls Qualitative analysis of the anisotropic two-body problem with generalized Lennard-Jones potential . . . . . . . . 2671--2688 Rok Orel and Milan Randi\'c On characterizing proteomics maps by using weighted Voronoi maps . . . . . . 2689--2702 Alex Rodriguez and M. Santos Tomas and Jaime Rubio-Martinez A benchmark calculation for the fuzzy $c$-means clustering algorithm: initial memberships . . . . . . . . . . . . . . 2703--2715 Sirin A. Büyükasik and Oktay K. Pashaev Exactly solvable Madelung fluid and complex Burgers equations: a quantum Sturm--Liouville connection . . . . . . 2716--2745 Aihui Zhou Hohenberg--Kohn theorem for Coulomb type systems and its generalization . . . . . 2746--2754 Milan Randi\'c and Marjana Novi\'c and Dejan Plavsi\'c $ \pi $-Electron currents in fixed $ \pi $-sextet aromatic benzenoids . . . . . . 2755--2774 G. Hariharan and V. Ponnusami and R. Srikanth Wavelet method to film-pore diffusion model for methylene blue adsorption onto plant leaf powders . . . . . . . . . . . 2775--2785
Kamal Bhattacharyya and Karabi Halder A mixed-entropic uncertainty relation 1--6 Roman F. Nalewajski Information-theoretic multiplicities of chemical bond in Shull's model of H$_2$ 7--20 Vladimir R. Rosenfeld and Douglas J. Klein Enumeration of substitutional isomers with restrictive mutual positions of ligands: I. Overall counts . . . . . . . 21--37 Metin Demiralp and Emre Demiralp A contemporary linear representation theory for ordinary differential equations: multilinear algebra in folded arrays (folarrs) perspective and its use in multidimensional case . . . . . . . . 38--57 Metin Demiralp and Emre Demiralp A contemporary linear representation theory for ordinary differential equations: probabilistic evolutions and related approximants for unidimensional autonomous systems . . . . . . . . . . . 58--72 A. V. Lebedev and M. V. Okun and V. A. Chorkov and P. M. Tokar and M. Strelkova Systematic procedure for reduction of kinetic mechanisms of complex chemical processes and its software implementation . . . . . . . . . . . . . 73--107 M. L. Strekalov Collisional energy transfer with statistical energy exchange: an analytical solution in the statistical limit . . . . . . . . . . . . . . . . . 108--116 C. Van Alsenoy and N. H. March Positive ions of SiH$_4$: Jahn--Teller-like distortions for SiH$_4^+$ and eventually molecular collapse on further ionisation . . . . . 117--124 Alejandro Morales-Bayuelo and Ricardo Vivas-Reyes Topological model to quantify the global reactivity indexes as local in Diels--Alder reactions, using density function theory (DFT) and local quantum similarity (LQS) . . . . . . . . . . . . 125--143 Jose Ailton Conceicao Bispo and Carlos Francisco Sampaio Bonafe and Maria Gabriela Bello Koblitz and Carlos Geilson Santana Silva and Ancelmo Rabelo de Souza Substrate and enzyme concentration dependence of the Henri--Michaelis--Menten model probed by numerical simulation . . . . . . . . . . 144--152 Badal Joshi and Anne Shiu Atoms of multistationarity in chemical reaction networks . . . . . . . . . . . 153--178 H. H. Corzo and E. Castaño and H. G. Laguna and R. P. Sagar Measuring localization-delocalization phenomena in a quantum corral . . . . . 179--193 T. E. Simos New high order multiderivative explicit four-step methods with vanished phase-lag and its derivatives for the approximate solution of the Schrödinger equation. Part I: Construction and theoretical analysis . . . . . . . . . . 194--226 M. Hamzavi and S. M. Ikhdair and K.-E. Thylwe Equivalence of the empirical shifted Deng--Fan oscillator potential for diatomic molecules . . . . . . . . . . . 227--238 Vladimir R. Rosenfeld and Douglas J. Klein Enumeration of substitutional isomers with restrictive mutual positions of ligands. II. Counts with restrictions on (sub)symmetry . . . . . . . . . . . . . 239--264 L. B. Castro and A. S. de Castro Trapping of a particle in a short-range harmonic potential well . . . . . . . . 265--277 Anh D. Phan and Lilia M. Woods and N. A. Viet Temperature phase transition model for the DNA--CNTs-based nanotweezers . . . . 278--288 Ramon Carbó-Dorca Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications 289--296 Roman F. Nalewajski Entropic representation in the theory of molecular electronic structure . . . . . 297--315 Chang Hyeong Lee and Jaemin Shin and Junseok Kim A numerical characteristic method for probability generating functions on stochastic first-order reaction networks 316--337 Ramon Carbó-Dorca Collective Euclidian distances and quantum similarity . . . . . . . . . . . 338--353 Lianzhu Zhang and Shouliu Wei and Fuliang Lu The number of Kekulé structures of polyominos on the torus . . . . . . . . 354--368 Roman F. Nalewajski Use of Harriman's construction in determining molecular equilibrium states 369--381 Ramon Carbó-Dorca and Emili Besalú EMP as a similarity measure: a geometric point of view . . . . . . . . . . . . . 382--389 Yonglei Fang and Xiong You and Qinghe Ming New optimized explicit modified RKN methods for the numerical solution of the Schrödinger equation . . . . . . . . 390--411
Ramon Carbó-Dorca About the concept of Chemical Space: a concerned reflection on some trends of modern scientific thought within theoretical chemical lore . . . . . . . 413--419 Ramon Carbó-Dorca Position-momentum Heisenberg uncertainty in Gaussian enfoldments of Euclidian space . . . . . . . . . . . . . . . . . 420--426 Josef Paldus and Tokuei Sako and Xiangzhu Li and Geerd H. F. Diercksen Symmetry-breaking in the independent particle model: nature of the singular behavior of Hartree--Fock potentials . . 427--450 Zhenzhen Chen and Tonghua Zhang Long time behaviour of a stochastic model for continuous flow bioreactor . . 451--464 G. Milani Effective GA approach for a direct evaluation of reaction kinetic within EPDM accelerated sulphur crosslinking 465--491 V. Skakauskas and P. Katauskis Numerical study of long-range surface diffusion influence on catalytic reactivity of spatially inhomogeneous planar surfaces . . . . . . . . . . . . 492--502 Yue Liu and Ying Liu and Michael G. B. Drew Correlation between Fourier series expansion and Hückel orbital theory . . . 503--531 Ibraheem Alolyan and T. E. Simos High order four-step hybrid method with vanished phase-lag and its derivatives for the approximate solution of the Schrödinger equation . . . . . . . . . . 532--555 F. N. Pereira and G. S. L. Andreis and A. L. De Bortoli and N. R. Marcílio Analytical-numerical solution for turbulent jet diffusion flames of hydrogen . . . . . . . . . . . . . . . . 556--568 Monica Bianchi and Alessandra Cornaro and José Luis Palacios and Anna Torriero Bounds for the Kirchhoff index via majorization techniques . . . . . . . . 569--587 Biswajit Das and Kinshuk Banerjee and Gautam Gangopadhyay Entropy production of a mechanically driven single oligomeric enzyme: a consequence of fluctuation theorem . . . 588--602 Saihua Liu and Jianping Ou On maximal resonance of polyomino graphs 603--619 E. Romera and R. del Real and M. Calixto and S. Nagy and Á. Nagy Rényi entropy of the U(3) vibron model 620--636 Qunyi Bie and Qiru Wang Stationary patterns in a two-cell coupled isothermal chemical system with arbitrary powers of autocatalysis . . . 637--659 Ramon Carbó-Dorca and Emili Besalú Function extended spaces . . . . . . . . 660--671 Johannes W. R. Martini and Martin Schlather and G. Matthias Ullmann On the interaction of two different types of ligands binding to the same molecule part I: basics and the transfer of the decoupled sites representation to systems with $n$ and one binding sites 672--695 Johannes W. R. Martini and Martin Schlather and G. Matthias Ullmann On the interaction of different types of ligands binding to the same molecule. Part II: systems with $n$ to $2$ and $n$ to $3$ binding sites . . . . . . . . . . 696--714 Ying Liu and Yue Liu and Michael G. B. Drew A mathematical approach to chemical equilibrium theory for gaseous systems --- I: theory . . . . . . . . . . . . . 715--740 Ying Liu and Yue Liu and Michael G. B. Drew A mathematical approach to chemical equilibrium theory for gaseous systems --- II: extensions and applications . . 741--762 Ali Akbari and Norman H. March and Angel Rubio A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms . . . . . . . . . . . . . . . . . 763--773 Ramon Carbó-Dorca Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms . . . . . . . . . . . . . . . . . 774--784 YouNing Li and HuaJun Huang and Dong Ruan Indecomposable representations and boson realizations of the nonlinear deformed angular momentum algebra of Witten's first type . . . . . . . . . . . . . . . 785--809
Ian N. Weaver and Donald F. Weaver A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities 811--816 Sasan Karimi and Marty Lewinter and Michael Kuepfert and Anthony Delgado Resonance structure counts in contorted and flat hexabenzocoronenes . . . . . . 817--825 D. Vogt On approximate analytical solutions of differential equations in enzyme kinetics using homotopy perturbation method . . . . . . . . . . . . . . . . . 826--842 Ramon Carbó-Dorca A na\"\ive geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets . . . 843--856 Dorota Bieli\'nska-W\kaz and Piotr W\kaz and Timothy Clark and Tomasz Puzyn and Lukasz Peplowski and Wies\law Nowak Statistical properties of spectra of chloronaphthalenes . . . . . . . . . . . 857--867 M. J. Bucknum and Dasari L. V. K. Prasad and E. A. Castro Exocyclobutadieneite . . . . . . . . . . 868--880 Ji-Teng Jia and Tomohiro Sogabe A novel algorithm for solving quasi penta-diagonal linear systems . . . . . 881--889 M. Merkli and G. P. Berman and R. Sayre Electron transfer reactions: generalized spin-boson approach . . . . . . . . . . 890--913 Paulius Miskinis Modelling linear reactions in inhomogeneous catalytic systems . . . . 914--926 Farnaz Heidar Zadeh and Paul W. Ayers Molecular alignment as a penalized permutation Procrustes problem . . . . . 927--936 Shiwei Liu and Juan Zheng and Yonglei Fang A new modified embedded $ 5 (4) $ pair of explicit Runge--Kutta methods for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 937--953 Neetik Mukherjee A simple and effective technique to variationally interpret the structure of SUSY partners of mirror image potentials 954--975 K. J. Oyewumi and O. J. Oluwadare and K. D. Sen and O. A. Babalola Bound state solutions of the Deng--Fan molecular potential with the Pekeris-type approximation using the Nikiforov--Uvarov (N-U) method . . . . . 976--991 G. Hariharan The homotopy analysis method applied to the Kolmogorov--Petrovskii--Piskunov (KPP) and fractional KPP equations . . . 992--1000 Ngamta Thamwattana and Thien Tran-Duc and Duangkamon Baowan Modelling interactions between a PBB and fullerenes . . . . . . . . . . . . . . . 1001--1022 Paolo Amore and Francisco M. Fernández Particle correlation from uncorrelated non Born--Oppenheimer SCF wavefunctions 1023--1035 Ricardo D. Letelier On the variational solution of morphed molecular potential in a diatomic molecule . . . . . . . . . . . . . . . . 1036--1042 Alexandru T. Balaban Diamond hydrocarbons revisited: partitioned formula tables of diamondoids . . . . . . . . . . . . . . 1043--1055 J. H. Merkin A boundary-driven reaction front . . . . 1056--1075 Zhenzhen Chen and Tonghua Zhang Dynamics of a stochastic model for continuous flow bioreactor with Contois growth rate . . . . . . . . . . . . . . 1076--1091 Ramon Carbó-Dorca Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born--Oppenheimer approximation . . . . 1092--1098 Josep Maria Bofill and Wolfgang Quapp Analysis of the Valley--Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation . . . . . . . . . . . . . . . . 1099--1115 G. Milani and F. Milani Differential model accounting for reversion for EPDM vulcanized with peroxides . . . . . . . . . . . . . . . 1116--1133
J. Vigo-Aguiar Mathematical modeling for chemistry-related applications . . . . . 1135--1138 M. A. Rey-Ronco and T. Alonso-Sánchez and J. Coppen-Rodríguez and M. P. Castro-García A thermal model and experimental procedure for a point-source approach to determining the thermal properties of drill cuttings . . . . . . . . . . . . . 1139--1152 P. Alonso and F. Argüeso and R. Cortina and J. Ranilla and A. M. Vidal Non-linear parallel solver for detecting point sources in CMB maps using Bayesian techniques . . . . . . . . . . . . . . . 1153--1163 Miguel A. López and Raquel Martínez A note on the generalized Rayleigh equation: limit cycles and stability . . 1164--1169 Metin Demiralp A probabilistic evolution approach trilogy, part 1: quantum expectation value evolutions, block triangularity and conicality, truncation approximants and their convergence . . . . . . . . . 1170--1186 Metin Demiralp and N. A. Baykara A probabilistic evolution approach trilogy, part 2: spectral issues for block triangular evolution matrix, singularities, space extension . . . . . 1187--1197 Metin Demiralp and Burcu Tunga A probabilistic evolution approach trilogy, part 3: temporal variation of state variable expectation values from Liouville equation perspective . . . . . 1198--1210
Forrest H. Kaatz and Adhemar Bultheel Statistical properties of carbon nanostructures . . . . . . . . . . . . . 1211--1220 Forrest H. Kaatz and Adhemar Bultheel Power law statistics of rippled graphene nanoflakes . . . . . . . . . . . . . . . 1221--1230 Qinglai Dong and Wanbiao Ma and Mingjuan Sun The asymptotic behavior of a Chemostat model with Crowley--Martin type functional response and time delays . . 1231--1248 Mazvydas Mackevicius and Feliksas Ivanauskas and Aivaras Kareiva and Irma Bogdanoviciene Computer modeling of synthesis of calcium hydroxyapatite (CHAp) . . . . . 1249--1257 Yue Chan and James M. Hill Ion selectivity using membranes comprising functionalized carbon nanotubes . . . . . . . . . . . . . . . 1258--1273 Qinglai Dong and Wanbiao Ma Qualitative analysis of the chemostat model with variable yield and a time delay . . . . . . . . . . . . . . . . . 1274--1292 Wenliang Li and Keli Han A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree--Fock frame . . . . . . . . . . 1293--1299 Guido Dell'Acqua Leading order asymptotics in the Goldbeter--Koshland switch . . . . . . . 1300--1309 Shuya Liu and Heping Zhang The HOMFLY polynomials of odd polyhedral links . . . . . . . . . . . . . . . . . 1310--1328 Kecai Deng and Jianguo Qian and Fuji Zhang Enumerating DNA polyhedral links . . . . 1329--1342 Hyung Ju Hwang and Juan J. L. Velázquez Bistable stochastic biochemical networks: highly specific systems with few chemicals . . . . . . . . . . . . . 1343--1375 A. V. Meremianin Eckart frame Hamiltonians in the three-body problem . . . . . . . . . . . 1376--1387 Dariusz Szczepanik and Janusz Mrozek Stationarity of electron distribution in ground-state molecular systems . . . . . 1388--1396 Ramon Carbó-Dorca Variational principle, Hohenberg--Kohn theorem, and density function origin shifts . . . . . . . . . . . . . . . . . 1397--1409 Risong Li and Xiaoliang Zhou and Yu Zhao and Cunyou Huang A note on the principal measure and distributional $ ({\vec {p, q}})$-chaos of a coupled lattice system related with Belusov--Zhabotinskii reaction . . . . . 1410--1417 Ibraheem Alolyan and T. E. Simos A new four-step Runge--Kutta type method with vanished phase-lag and its first, second and third derivatives for the numerical solution of the Schrödinger equation . . . . . . . . . . . . . . . . 1418--1445 D. Nath Information theoretic spreading measures of orthogonal functions . . . . . . . . 1446--1461 A. Akbari and C. Amovilli and N. H. March and A. Rubio Explicit form of Pauli potential for direct derivation of pair density from a two-particle differential equation for the quintet state of four electrons with harmonic interparticle interactions . . 1462--1466 Sharmistha Dhatt and Kamal Bhattacharyya Single-substrate enzyme kinetics: the quasi-steady-state approximation and beyond . . . . . . . . . . . . . . . . . 1467--1477
C. G. Jesudason and A. J. P. Agung Reflections on the conformation, topology and thermodynamics of a polyelectrolyte chain in the presence of counterions with plausible applications 1479--1514 M. L. Glasser and N. H. March and L. M. Nieto Weak harmonic confinement of the quintet solution of a Moshinsky atom with $4$ electrons . . . . . . . . . . . . . . . 1515--1520 Wenliang Li Solving for the time-dependent multi-configuration Hartree--Fock equations based on sine-discrete variable representation . . . . . . . . 1521--1531 Adnan Aydemir and Necmettin Yildirim and Bernd Hitzmann and Thomas Scheper A new mathematical model for the enzymatic kinetic resolution of racemates . . . . . . . . . . . . . . . 1532--1547 A. Grigoriu and H. Rabitz and G. Turinici Controllability analysis of quantum systems immersed within an engineered environment . . . . . . . . . . . . . . 1548--1560 D. Geldof and C. Van Alsenoy and N. H. March The central role of the von Weizsäcker kinetic energy density in determining the energy functional of a model two-electron atom with harmonic confinement and inverse square interparticle repulsion . . . . . . . . 1561--1568 Ramon Carbó-Dorca Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment . . . . . . . . . . . . . . 1569--1583 G. S. L. Andreis and F. A. Vaz and A. L. De Bortoli Bioethanol combustion based on a reduced kinetic mechanism . . . . . . . . . . . 1584--1598 Tomislav Dosli\'c Planar polycyclic graphs and their Tutte polynomials . . . . . . . . . . . . . . 1599--1607 D. J. Klein and C. E. Larson Eigenvalues of saturated hydrocarbons 1608--1618 Dariusz Szczepanik and Janusz Mrozek On quadratic bond-order decomposition within molecular orbital space . . . . . 1619--1633 J. L. González-Hernández and M. Mar Canedo and Sonsoles Encinar Combining artificial neural networks and experimental design to prediction of kinetic rate constants . . . . . . . . . 1634--1653 V. Skakauskas and P. Katauskis Product desorption rate influence on catalytic reactivity of spatially inhomogeneous surfaces . . . . . . . . . 1654--1669 Ekin Ugurlu and Elgiz Bairamov Dissipative operators with impulsive conditions . . . . . . . . . . . . . . . 1670--1680
Ramon Carbó-Dorca On density function coordinate matrix 1681--1683 A. P. Toropova and A. A. Toropov and E. Benfenati and G. Gini and D. Leszczynska and J. Leszczynski CORAL: QSPRs of enthalpies of formation of organometallic compounds . . . . . . 1684--1693 N. H. March and Z. D. Zhang Theory and phenomenology for a variety of classical and quantum phase transitions . . . . . . . . . . . . . . 1694--1711 Risong Li and Fu Huang and Yu Zhao and Zengxiong Chen and Cunyou Huang The principal measure and distributional $ (p, q)$-chaos of a coupled lattice system with coupling constant $ \varepsilon = 1$ related with Belusov--Zhabotinskii reaction . . . . . 1712--1719 Jian-Jun Shu and Kian Yan Yong Identifying DNA motifs based on match and mismatch alignment information . . . 1720--1728 M. Patrício and J. L. Santos and F. Patrício and A. J. C. Varandas Roadmap to spline-fitting potentials in high dimensions . . . . . . . . . . . . 1729--1746 Zhenning Cai and Yuwei Fan and Ruo Li and Tiao Lu and Wenqi Yao Quantum hydrodynamic model of density functional theory . . . . . . . . . . . 1747--1771 Emili Besalú and Ramon Carbó-Dorca Completely soft molecular electrostatic potentials (CoSMEP) and total density functions . . . . . . . . . . . . . . . 1772--1783 Süha Tuna and Burcu Tunga A novel piecewise multivariate function approximation method via universal matrix representation . . . . . . . . . 1784--1801 Antônio Francisco Neto Matula numbers, Gödel numbering and Fock space . . . . . . . . . . . . . . . . . 1802--1814 A. Merwyn Jasper D. Reuben and Dinesh Varshney and K. Jayakumar The possibility of semiconductor-metal transition in a spherical quantum dot 1815--1821 P. Miskinis An example of a two-stage chemical reaction whose kinetics may be found in an analytical form . . . . . . . . . . . 1822--1834 Alejandro Morales-Bayuelo and Ricardo Vivas-Reyes Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study . . . . 1835--1852 Erica Flapan and Will Fletcher Intrinsic chirality of multipartite graphs . . . . . . . . . . . . . . . . . 1853--1863 J. Carrero-Mantilla and S. Duque-Tobón Efficient stochastic simulation of simultaneous reaction and diffusion in a gas-liquid interface . . . . . . . . . . 1864--1880 J. Sesma Exact solution of the Schrödinger equation with a Lennard-Jones potential 1881--1896 A. Thilagam Crossover from bosonic to fermionic features in composite boson systems . . 1897--1913 G. A. Panopoulos and T. E. Simos A new optimized symmetric $8$-step semi-embedded predictor-corrector method for the numerical solution of the radial Schrödinger equation and related orbital problems . . . . . . . . . . . . . . . . 1914--1937 Neetik Mukherjee A simple and effective technique to locate quasi-degeneracy in a symmetric double well potential . . . . . . . . . 1938--1944 Chang Hyeong Lee and Kyung Duk Park and Bongsoo Jang Multistage homotopy perturbation method for nonlinear reaction networks . . . . 1945--1960
José Félix Gómez-Reyes and Armando Ariza-Castolo Aliasing functions and a dynamic approach to optimizing spectral widths in $2$D experiments . . . . . . . . . . 1961--1980 Jack E. Graver and Elizabeth J. Hartung and Ahmed Y. Souid Clar and Fries numbers for benzenoids 1981--1989 Juan M. Romero and O. González-Gaxiola and R. Bernal-Jaquez Non-Hermitian Hydrogen atom . . . . . . 1990--2000 Ping Liu and Junping Shi and Yuwen Wang and Xiuhong Feng Bifurcation analysis of reaction-diffusion Schnakenberg model 2001--2019 Hakim Al Garalleh and Ngamta Thamwattana and Barry J. Cox and James M. Hill Modelling interaction between ammonia and nitric oxide molecules and aquaporins . . . . . . . . . . . . . . . 2020--2032 G. Milani Closed form analytical approach for a second order non-linear ODE interpreting EPDM vulcanization with peroxides . . . 2033--2061 M. G. Marmorino Comparison and union of the Temple and Bazley lower bounds . . . . . . . . . . 2062--2073 Hyung Ju Hwang and Juan J. L. Velázquez Bistable stochastic biochemical networks: large chemical networks and systems with many molecules . . . . . . 2074--2103 M. L. Strekalov Relaxation of vibrational nonequilibrium distributions: the effect of multiphoton excitation on relaxation behavior . . . 2104--2119 Cataldo De Blasio and Claudio Carletti and Tapio Westerlund and Mika Järvinen On modeling the dissolution of sedimentary rocks in acidic environments. An overview of selected mathematical methods with presentation of a case study . . . . . . . . . . . . 2120--2143 S. Anbumalar and R. Ananda Natarajan and P. Rameshbabu An algorithm for overlapped chromatogram separation . . . . . . . . . . . . . . . 2144--2164 Chun-Sheng Jia and Tao Chen and Liang-Zhong Yi and Shu-Rong Lin Equivalence of the deformed Rosen--Morse potential energy model and Tietz potential energy model . . . . . . . . . 2165--2172 Risong Li and Fu Huang and Yu Zhao A note on Li--Yorke chaos in a coupled lattice system related with Belusov--Zhabotinskii reaction . . . . . 2173--2178 D. N. Petrov and B. M. Angelov Free ions Pr IV ($ 4 f^2$) and Tm IV ($ 4 f^{12}$): intermediate versus LS coupling scheme . . . . . . . . . . . . 2179--2186 Gyula Tasi and László Nagy-Gyevi and Roland Tóbiás and Tamás S. Tasi Vector algebra and molecular symmetry: a tribute to Professor Josiah Willard Gibbs . . . . . . . . . . . . . . . . . 2187--2195 Esra Kir Arpat An eigenfunction expansion of the non-selfadjoint Sturm--Liouville operator with a singular potential . . . 2196--2213 S. Saha Ray Soliton solutions for time fractional coupled modified KdV equations using new coupled fractional reduced differential transform method . . . . . . . . . . . . 2214--2229 Alla P. Toropova and Andrey A. Toropov and Tomasz Puzyn and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems . . . . 2230--2237 Vladimir R. Perovi\'c Novel algorithm for phylogenetic analysis of proteins: application to analysis of the evolution of H5N1 influenza viruses . . . . . . . . . . . 2238--2255 C. G. Jesudason and A. A. J. Agung Erratum to: Reflections on the conformation, topology and thermodynamics of a polyelectrolyte chain in the presence of counterions with plausible applications . . . . . . 2256--2256
D. Vogt A simplified perturbation solution of Michaelis--Menten kinetics equations in a ``total'' framework . . . . . . . . . 2257--2263 Enrico Benassi Application of Redfield--Pólya's Theorem to the enumeration of the substitution isomers of linear polycyclic aromatic hydrocarbons . . . . . . . . . . . . . . 2264--2270 Denis Michel and Philippe Ruelle Seven competing ways to recover the Michaelis--Menten equation reveal the alternative approaches to steady state modeling . . . . . . . . . . . . . . . . 2271--2284 Andrzej Wal Energy bands for finite two-dimensional systems in a quantised magnetic field: the symmetry of the model . . . . . . . 2285--2316 Hakim Al Garalleh and Ngamta Thamwattana and Barry J. Cox and James M. Hill Modelling carbon dioxide molecule interacting with aquaglyceroporin and aquaporin-1 channels . . . . . . . . . . 2317--2327 Watcharakorn Thongchuay and Puntip Toghaw and Montri Maleewong Multilevel augmentation method with wavelet bases for singularly perturbed problem . . . . . . . . . . . . . . . . 2328--2339 ZaiTang Huang and ChunTao Chen Random attractions and bifurcation for the classical Rayleigh--van der Pol equations with small noise . . . . . . . 2340--2353 Ottilia Fülöp and Béla Barabás Three-dimensional chiral objects and their star graph representations . . . . 2354--2360 M. Mahalakshmi and G. Hariharan and K. Kannan The wavelet methods to linear and nonlinear reaction-diffusion model arising in mathematical chemistry . . . 2361--2385 G. Hariharan and R. Rajaraman A new coupled wavelet-based method applied to the nonlinear reaction-diffusion equation arising in mathematical chemistry . . . . . . . . . 2386--2400 Shodhan Rao and Arjan van der Schaft and Bayu Jayawardhana A graph-theoretical approach for the analysis and model reduction of complex-balanced chemical reaction networks . . . . . . . . . . . . . . . . 2401--2422 Rakhee Kuperkar and D. M. Patel Surfactant induced one dimensional unsaturated flow through porous media: a classical mathematical approach . . . . 2423--2431 G. Hariharan and R. Rajaraman Two reliable wavelet methods to Fitzhugh--Nagumo (FN) and fractional FN equations . . . . . . . . . . . . . . . 2432--2454 Balázs Boros On the dependence of the existence of the positive steady states on the rate coefficients for deficiency-one mass action systems: single linkage class . . 2455--2490 Tadas Meskauskas and Feliksas Ivanauskas and Valdas Laurinavicius Degradation of substrate and/or product: mathematical modeling of biosensor action . . . . . . . . . . . . . . . . . 2491--2502 Yao-Lin Jiang and Ji-Teng Jia On the determinant evaluation of quasi penta-diagonal matrices and quasi penta-diagonal Toeplitz matrices . . . . 2503--2513 Alexander I. Nesterov and Gennady P. Berman and José Manuel Sánchez Martínez and Richard T. Sayre Noise-assisted quantum electron transfer in photosynthetic complexes . . . . . . 2514--2541 Ibraheem Alolyan and T. E. Simos A new four-step hybrid type method with vanished phase-lag and its first derivatives for each level for the approximate integration of the Schrödinger equation . . . . . . . . . . 2542--2571 Dzevad Belki\'c and Karen Belki\'c Mechanistic description of survival of irradiated cells: repair kinetics in Padé linear-quadratic or differential Michaelis--Menten model . . . . . . . . 2572--2607 Dzevad Belki\'c and Karen Belki\'c Resolution enhancement as a key step towards clinical implementation of Padé-optimized magnetic resonance spectroscopy for diagnostic oncology . . 2608--2637
Vladimir R. Rosenfeld Another form of the transmission function . . . . . . . . . . . . . . . . 2639--2643 Vladimir R. Rosenfeld Selfcomplementary, selfreverse cyclic nucleotide sequences codonically invariant under frame shifting . . . . . 2644--2653 M. Alper Tunga and Metin Demiralp A novel method for multivariate data modelling: Piecewise Generalized EMPR 2654--2667 Bo Li and Banghe Li Quasi-Steady-State Laws in reversible model of enzyme kinetics . . . . . . . . 2668--2686 Dariusz Szczepanik and Janusz Mrozek Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion 2687--2698 B. A. Mamedov Analytical evaluation of the Marcus--Hush--Chidsey function using binomial expansion theorem and Error functions . . . . . . . . . . . . . . . 2699--2703 Priti Kumar Roy and Sumit Nandi and Mithun Kumar Ghosh Modeling of a control induced system for product formation in enzyme kinetics . . 2704--2717 Chandan Raychaudhury and Debnath Pal Information content of molecular graph and prediction of gas phase thermal entropy of organic compounds . . . . . . 2718--2730 Kinshuk Banerjee and Gautam Gangopadhyay Realization of vibronic entanglement in terms of tunneling current in an artificial molecule . . . . . . . . . . 2731--2745 Nikolay A. Tikhonov and Gleb B. Sidelnikov Quantitative analysis of physical factors that determine the behavior of activity coefficients of electrolytes 2746--2756
Jerzy Cioslowski Note on the asymptotic isomer count of large fullerenes . . . . . . . . . . . . 1--5 Beata Sta\'skiewicz and Wojciech Okrasi\'nski On approximate mathematical modeling of the vapor--liquid coexistence curves by the van der Waals equation of state and non-classical value of the critical exponent . . . . . . . . . . . . . . . . 6--22 Xiao-Sheng Cheng and Yujuan Lei and Weiling Yang The Homfly polynomial of double crossover links . . . . . . . . . . . . 23--41 Roman F. Nalewajski Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition . . . . . . 42--71 Roman F. Nalewajski On phases and interference of local communications in molecules . . . . . . 72--92 Ilona Nagy and János Tóth Quadratic first integrals of kinetic differential equations . . . . . . . . . 93--114 Eva-Henrietta Dulf and Cristina I. Muresan and Mihaela L. Unguresan Modeling the ($^{15}$N) isotope separation column . . . . . . . . . . . 115--131 Piotr Waz and Dorota Bieli\'nska-Waz and Ashesh Nandy Descriptors of $2$D-dynamic graphs as a classification tool of DNA sequences . . 132--140 Hernando Quevedo and Diego Tapias Geometric description of chemical reactions . . . . . . . . . . . . . . . 141--161 Damian Mikulski and Marcin Molski and Jerzy Konarski and Krzysztof Eder The construction of ladder operators and coherent states for the Wei Hua anharmonic oscillator using the supersymmetric quantum mechanics . . . . 162--173 Francisco M. Fernández Perturbation theory for confined systems 174--177 Reza Zahed and Hesam Sharifi A new approach to maturity of molecules by rationality of finite groups . . . . 178--187 Bijay K. Agarwalla and Sainyam Galhotra and J. K. Bhattacharjee Diffusion driven instability to a drift driven one: Turing patterns in the presence of an electric field . . . . . 188--197 Milan Randi\'c and Rok Orel Canonical labels for protein spots of proteomics maps . . . . . . . . . . . . 198--212 Marija P. Stani\'c and Ivan Gutman Towards a definition of almost-equienergetic graphs . . . . . . 213--221 Kristina Mallory and Robert A. Van Gorder A transformed time-dependent Michaelis--Menten enzymatic reaction model and its asymptotic stability . . . 222--230 Sharmistha Dhatt and Kamal Bhattacharyya Accurate estimates of asymptotic indices via fractional calculus . . . . . . . . 231--239 Yonglei Fang and Xiong You New optimized two-derivative Runge--Kutta type methods for solving the radial Schrödinger equation . . . . . 240--254 Randolph Rach and Jun-Sheng Duan and Abdul-Majid Wazwaz Solving coupled Lane--Emden boundary value problems in catalytic diffusion reactions by the Adomian decomposition method . . . . . . . . . . . . . . . . . 255--267 Brandy N. Morneau and Jaclyn M. Kubala and Carl Barratt and Pauline M. Schwartz Analysis of a chemical model system leading to chiral symmetry breaking: Implications for the evolution of homochirality . . . . . . . . . . . . . 268--282 J. S. Dehesa and A. Guerrero and J. L. López and P. Sánchez-Moreno Asymptotics ( $ p \rightarrow \infty $ ) of $ L_p $-norms of hypergeometric orthogonal polynomials . . . . . . . . . 283--300 James Emil Avery and John Scales Avery Molecular integrals for Slater type orbitals using Coulomb Sturmians . . . . 301--312 Xuezhuang Zhao and Jianxia Cui and Zucheng Li and Zhenfeng Shang and Xiufang Xu and Shengkai Xing and Guichang Wang and Ruifang Li Symmetries and fuzzy symmetries of Carbon nanotubes . . . . . . . . . . . . 313--354 A. S. Padmanabhan Growing self avoiding walk trees . . . . 355--367 Shyamal Kumar Biring and Rahul Sharma and Pinaki Chaudhury A new adaptive mutation simulated annealing algorithm: application to the study of pure and mixed Pt--Pd clusters 368--397
Eisuke Chikayama and Yasuhiro Sunaga and Shigeho Noda and Hideo Yokota Solvable model for chemical oscillations 399--406 Ashley Donovan and Vincent Beltrani and Herschel Rabitz Local topology at limited resource induced suboptimal traps on the quantum control landscape . . . . . . . . . . . 407--429 Benjamin E. McNealy and Joshua L. Hertz Extended Poisson--Nernst--Planck modeling of membrane blockage via insoluble reaction products . . . . . . 430--440 Martina Costa Reis and Yongqi Wang and Adalberto Bono Maurizio Sacchi Bassi A continuum thermodynamical approach to electrochemical systems . . . . . . . . 441--463 G. Milani and F. Milani Effective closed form starting point determination for kinetic model interpreting NR vulcanized with sulphur 464--488 Prangsai Tiangtrong and Duangkamon Baowan Encapsulation behaviours of nanoparticles entering two-section carbon nanotubes . . . . . . . . . . . . 489--503 Kim Johannessen The exact solution to the one-dimensional Poisson--Boltzmann equation with asymmetric boundary conditions . . . . . . . . . . . . . . . 504--507 Shinsaku Fujita Symmetry-itemized enumeration of quadruplets of RS-stereoisomers: I --- The fixed-point matrix method of the USCI approach combined with the stereoisogram approach . . . . . . . . . 508--542 Shinsaku Fujita Symmetry-itemized enumeration of quadruplets of RS-stereoisomers. II. The partial-cycle-index method of the USCI approach combined with the stereoisogram approach . . . . . . . . . . . . . . . . 543--574 Jakob Wallner and Manfred Kühleitner and Norbert Brunner and Gabriele Lhota and Karola Vorauer-Uhl Application of the log-normal model for long term high affinity antibody/antigen interactions using Bio-Layer Interferometry . . . . . . . . . . . . . 575--587 Roman F. Nalewajski On phase-equilibria in molecules . . . . 588--612 Abdul-Majid Wazwaz The variational iteration method for solving the Volterra integro-differential forms of the Lane--Emden equations of the first and the second kind . . . . . . . . . . . . 613--626 A. S. Padmanabhan and Susamma Jacob Self avoiding walk trees and laces . . . 627--645 Daniela V. Coelho and João Brandão Building symmetric polynomials to fit a potential energy surface: application to an A$_2$B$_2$ molecule . . . . . . . . . 646--653 Wolfgang Quapp and Josep Maria Bofill Level sets as progressing waves: an example for wake-free waves in every dimension . . . . . . . . . . . . . . . 654--664 Johannes W. R. Martini and Michael Habeck and Martin Schlather A derivation of the Grand Canonical Partition Function for systems with a finite number of binding sites using a Markov chain model for the dynamics of single molecules . . . . . . . . . . . . 665--674 Jonathan J. Crofts and Ernesto Estrada A statistical mechanics description of environmental variability in metabolic networks . . . . . . . . . . . . . . . . 675--688 Feliksas Ivanauskas and Pranas Katauskis and Valdas Laurinavicius Mathematical modeling of biosensor action in the region between diffusion and kinetic modes . . . . . . . . . . . 689--702 Krishnan Balasubramanian Generalization of the Harary--Palmer power group theorem to all irreducible representations of object and color groups --- color combinatorial group theory . . . . . . . . . . . . . . . . . 703--728 Boris Horvat and Gasper Jaklic and Iztok Kavkler and Milan Randi\'c Rank of Hadamard powers of Euclidean distance matrices . . . . . . . . . . . 729--740 Kinshuk Banerjee A model of cooperativity based on restricted binding: kinetic and thermodynamic analysis . . . . . . . . . 741--753 Zaitang Huang and Junfei Cao and Ting Jiang Dynamics of stochastic Lorenz family of chaotic systems with jump . . . . . . . 754--774
Risong Li Comment on ``A note on the principal measure and distributional $ (p, q)$-chaos of a coupled lattice system related with Belusov--Zhabotinskii reaction'' . . . . . . . . . . . . . . . 775--780 Alexander Bujotzek and Ole Schütt and Adam Nielsen and Konstantin Fackeldey and Marcus Weber ZIBgridfree: efficient conformational analysis by partition-of-unity coupling 781--804 Michael Schutte and Matthias Dehmer Large-scale analysis of structural branching measures . . . . . . . . . . . 805--819 Kinshuk Banerjee and Kamal Bhattacharyya Entropy production as a universal functional of reaction rate: chemical networks close to steady states . . . . 820--832 T. E. Simos An explicit four-step method with vanished phase-lag and its first and second derivatives . . . . . . . . . . . 833--855 Metrose Metsidik Semi-Cartesian product of graphs . . . . 856--865 Cosar Gözükirmizi and Metin Demiralp Probabilistic evolution approach for the solution of explicit autonomous ordinary differential equations. Part 1: Arbitrariness and equipartition theorem in Kronecker power series . . . . . . . 866--880 Cosar Gözükirmizi and Metin Demiralp Probabilistic evolution approach for the solution of explicit autonomous ordinary differential equations. Part 2: Kernel separability, space extension, and, series solution via telescopic matrices 881--898 Mustafa Demirplak Uniqueness of equilibrium in the Haber synthesis of ammonia . . . . . . . . . . 899--916 Ibraheem Alolyan and T. E. Simos A Runge--Kutta type four-step method with vanished phase-lag and its first and second derivatives for each level for the numerical integration of the Schrödinger equation . . . . . . . . . . 917--947 Laszlo Tarko The effect of the diversity of molecules in sets and similarity of sets on the quality of prediction in QSAR studies 948--965 Toshikatsu Koga Electron-pair shell density approximation applied to inner and outer densities of atoms . . . . . . . . . . . 966--976 Jack E. Graver and Elizabeth J. Hartung Kekuléan benzenoids . . . . . . . . . . . 977--989 Elizabeth J. Hartung Clar chains and a counterexample . . . . 990--1006 Keith B. Oldham The propagation of radiation through a medium containing a component that absorbs the radiation and is steadily destroyed by it . . . . . . . . . . . . 1007--1019
J. Vigo-Aguiar Applied differential equations and related computational mathematics in chemistry . . . . . . . . . . . . . . . 1021--1022 B. Cantó and C. Coll and E. Sánchez and S. C. Cardona and J. Navarro-Laboulais On identifiability for chemical systems from measurable variables . . . . . . . 1023--1035 L. Bayón and J. M. Grau and M. M. Ruiz and P. M. Suárez Optimal control of a linear unbranched chemical process with $n$ steps: the quasi-analytical solution . . . . . . . 1036--1049 J. Vigo-Aguiar and Higinio Ramos A strategy for selecting the frequency in trigonometrically-fitted methods based on the minimization of the local truncation errors and the total energy error . . . . . . . . . . . . . . . . . 1050--1058 M. Teresa de Bustos Muñoz and Juan L. G. Guirao and Jesús Vigo-Aguiar Decomposition of pseudo-radioactive chemical products with a mathematical approach . . . . . . . . . . . . . . . . 1059--1065 S. Saha Ray and A. K. Gupta Comparative analysis of variational iteration method and Haar wavelet method for the numerical solutions of Burgers--Huxley and Huxley equations . . 1066--1080 Shiwei Liu and Juan Zheng and Yonglei Fang A new embedded $ 5 (3) $ pair of modified Runge--Kutta--Nyström methods for the numerical solution of the Schrödinger equation . . . . . . . . . . 1081--1098 Randhir Singh and Jitendra Kumar and Gnaneshwar Nelakanti Approximate series solution of fourth-order boundary value problems using decomposition method with Green's function . . . . . . . . . . . . . . . . 1099--1118 S. Miraboutalebi and L. Rajaei Solutions of $N$-dimensional Schrödinger equation with Morse potential via Laplace transforms . . . . . . . . . . . 1119--1128 Víctor Delgado An stable approach to a kind of problems involving the inversion of a Volterra integral equation of the first kind: application to X-ray fluorescence analysis . . . . . . . . . . . . . . . . 1129--1136 Valentino A. Simpao Real wavefunction from Generalised Hamiltonian Schrödinger Equation in quantum phase space via HOA (Heaviside Operational Ansatz): exact analytical results . . . . . . . . . . . . . . . . 1137--1155 Zhenquan Li Accuracy analysis of a mesh refinement method using benchmarks of $2$-D lid-driven cavity flows and finer meshes 1156--1170
Alla P. Toropova and Andrey A. Toropov and Valentin O. Kudyshkin and Danuta Leszczynska and Jerzy Leszczynski Optimal descriptors as a tool to predict the thermal decomposition of polymers 1171--1181 Leonor Alvarado-Soto and Luis Alvarez-Thon and Rodrigo Ramirez-Tagle Aspects of spin-orbit effects in compounds containing heavy elements . . 1182--1190 Ying Liu and Michael G. B. Drew and Yue Liu A mathematical approach to chemical equilibrium theory for gaseous systems --- III: $ \mathrm {Q}_p $, $ \mathrm {Q}_c $, and $ \mathrm {Q}_x $ . . . . . 1191--1200 Dzevad Belki\'c Survival of radiation-damaged cells via mechanism of repair by pool molecules: the Lambert function as the exact analytical solution of coupled kinetic equations . . . . . . . . . . . . . . . 1201--1252 Dzevad Belki\'c Repair of irradiated cells by Michaelis--Menten enzyme catalysis: the Lambert function for integrated rate equations in description of surviving fractions . . . . . . . . . . . . . . . 1253--1291 Roman F. Nalewajski Quantum information descriptors and communications in molecules . . . . . . 1292--1323 S. A. Khuri and Abdul-Majid Wazwaz A variational approach for a class of nonlocal elliptic boundary value problems . . . . . . . . . . . . . . . . 1324--1337 Andrey V. Shobukhov and Dmitry S. Maximov Exact steady state solutions in symmetrical Nernst--Planck--Poisson electrodiffusive models . . . . . . . . 1338--1349 V. Skakauskas and P. Katauskis Spillover in monomer-monomer reactions on supported catalysts: dynamic mean-field study . . . . . . . . . . . . 1350--1363 Damian Mikulski and Krzysztof Eder and Jerzy Konarski Approximate analytical solutions of the stationary radial Schrödinger equation with new anharmonic potentials . . . . . 1364--1371 I. V. Toranzo and J. S. Dehesa and P. Sánchez-Moreno Frequency moments, $ L_q $ norms and Rényi entropies of general hypergeometric polynomials . . . . . . . . . . . . . . 1372--1385 János Rudan and Gábor Szederkényi and Katalin M. Hangos and Tamás Péni Polynomial time algorithms to determine weakly reversible realizations of chemical reaction networks . . . . . . . 1386--1404 Amlan K. Roy Ro-vibrational spectroscopy of molecules represented by a Tietz--Hua oscillator potential . . . . . . . . . . . . . . . 1405--1413 Antti Pohjoranta and Robert Tenno Microvia fill process model and control 1414--1440 Tonghua Zhang and Zhenzhen Chen and Maoan Han Dynamical analysis of a stochastic model for cascaded continuous flow bioreactors 1441--1459 Maria Emelianenko and Diego Torrejon and Matthew A. DeNardo and Annika K. Socolofsky and Alexander D. Ryabov and Terrence J. Collins Estimation of rate constants in nonlinear reactions involving chemical inactivation of oxidation catalysts . . 1460--1476 Ying Yang and Yanan Zhao and Daqing Jiang The dynamics of the stochastic multi-molecule biochemical reaction model . . . . . . . . . . . . . . . . . 1477--1495
Jose A. C. Bispo and Carlos F. S. Bonafe and Marília L. C. Silva and Ivo H. P. Andrade and Giovani B. M. Carvalho Applying structural transition theory to describe enzyme kinetics in heterogeneous systems . . . . . . . . . 1497--1513 Shinsaku Fujita Three aspects of an absolute configuration on the basis of the stereoisogram approach and revised terminology on related stereochemical concepts . . . . . . . . . . . . . . . . 1514--1534 Ram Jiwari and Jinyun Yuan A computational modeling of two dimensional reaction-diffusion Brusselator system arising in chemical processes . . . . . . . . . . . . . . . 1535--1551 Damian Mikulski and Krzysztof Eder and Jerzy Konarski The supersymmetric quantum mechanics theory and Darboux transformation for the Morse oscillator with an approximate rotational term . . . . . . . . . . . . 1552--1562 Forrest H. Kaatz and Adhemar Bultheel Informational thermodynamic model for nanostructures . . . . . . . . . . . . . 1563--1575 Francisco M. Fernández Bound states of a charged particle in the field of an electric quadrupole in two dimensions . . . . . . . . . . . . . 1576--1580 Kecai Deng and Jianguo Qian Enumerating stereo-isomers of tree-like polyinositols . . . . . . . . . . . . . 1581--1598 Timothy B. Boykin Effective interactions and block diagonalization in quantum-mechanical problems . . . . . . . . . . . . . . . . 1599--1609 Damian Mikulski and Krzysztof Eder and Marcin Molski The algebraic approach for the derivation of ladder operators and coherent states for the Goldman and Krivchenkov oscillator by the use of supersymmetric quantum mechanics . . . . 1610--1623 Karl Wirth and André S. Dreiding Relations between edge lengths, dihedral and solid angles in tetrahedra . . . . . 1624--1638
Kamal Bhattacharyya Restrictions on second order response properties of quantum states . . . . . . 1639--1646 Francisco Garcia-Sevilla and Manuela Garcia-Moreno and Maria D. Masia and Ricardo Gomez-Ladron de Guevara and Maria M. Garcia-Molina and Enrique Arribas and Milagros Molina-Alarcon and Maria L. Amo and Ramon Varon Linear compartmental systems. III. Application to enzymatic reactions . . . 1647--1674 Francisco Garcia-Sevilla and Manuela Garcia-Moreno and Maria D. Masia and Ricardo Gomez-Ladron de Guevara and Maria M. Garcia-Molina and Enrique Arribas and Milagros Molina-Alarcon and Maria L. Amo and Ramon Varon Linear compartmental systems. IV. A software, under MS-Windows, for obtaining the instantaneous species concentrations in enzyme systems . . . . 1675--1689 T. E. Simos A new explicit hybrid four-step method with vanished phase-lag and its derivatives . . . . . . . . . . . . . . 1690--1716 Shinsaku Fujita Symmetry-itemized enumeration of RS-stereoisomers of allenes. I. The fixed-point matrix method of the USCI approach combined with the stereoisogram approach . . . . . . . . . . . . . . . . 1717--1750 Shinsaku Fujita Symmetry-itemized enumeration of RS-stereoisomers of allenes: II-the partial-cycle-index method of the USCI approach combined with the stereoisogram approach . . . . . . . . . . . . . . . . 1751--1793 Diego R. Alcoba and Gustavo E. Massaccesi and Ofelia B. Oña and Juan J. Torres-Vega and Luis Lain and Alicia Torre Symmetry-adapted formulation of the combined $G$-particle-hole hypervirial equation and Hermitian operator method 1794--1806 Saihua Liu and Jianping Ou and Youchuang Lin On $k$-resonance of grid graphs on the plane, torus and cylinder . . . . . . . 1807--1816 Kanes Sumetpipat and Richard K. F. Lee and Barry J. Cox and James M. Hill and Duangkamon Baowan Carbon nanotori and nanotubes encapsulating carbon atomic-chains . . . 1817--1830 Rainer Kwang-Hua Chu Effect of activation volume on the defect-induced anomalous electronic transport in Rb$_{0.8}$Fe$_2$Se$_2$ . . 1831--1840 Fuliang Lu and Yajun Gong and Houchun Zhou The spectrum and spanning trees of polyominos on the torus . . . . . . . . 1841--1847 Ramon Carbó-Dorca Multimolecular polyhedra and QSPR . . . 1848--1856 Zeki C. Kuruoglu Multi-variate Bateman method for two-body scattering without partial-wave decomposition . . . . . . . . . . . . . 1857--1869 Ali Shokri and Hosein Saadat Trigonometrically fitted high-order predictor-corrector method with phase-lag of order infinity for the numerical solution of radial Schrödinger equation . . . . . . . . . . . . . . . . 1870--1894 T. E. Simos An explicit linear six-step method with vanished phase-lag and its first derivative . . . . . . . . . . . . . . . 1895--1920 Roman F. Nalewajski Quantum information approach to electronic equilibria: molecular fragments and non-equilibrium thermodynamic description . . . . . . . 1921--1948 Ramon Carbó-Dorca and Emili Besalú A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg's uncertainty relation . . . . . . . . . . . . . . . . 1949--1967 Artit Hutem and Sutee Boonchui Evaluation of correlation functions and wave-functions of the Gaussian random potentials by numerical shooting method 1968--1977 Dimitar Petrov Spin correlation in Pr IV and Tm IV free ions . . . . . . . . . . . . . . . . . . 1978--1983 Junfei Cao and Zaitang Huang and Caibin Zeng Weighted pseudo almost automorphic classical solutions and optimal mild solutions for fractional differential equations and application in fractional reaction-diffusion equations . . . . . . 1984--2012
Michael J. Bucknum and Eduardo A. Castro Preservation of C hexagons in the transformation of C allotropes . . . . . 2013--2019 Feliksas Ivanauskas and Albertas Malinauskas and Liana Stonkiene Modeling of electrocatalysis at polyaniline-modified electrodes: autoacceleration of the process by the reaction product . . . . . . . . . . . . 2020--2029 Randhir Singh and Gnaneshwar Nelakanti and Jitendra Kumar A new efficient technique for solving two-point boundary value problems for integro-differential equations . . . . . 2030--2051 Genyuan Li and Herschel Rabitz Analytical HDMR formulas for functions expressed as quadratic polynomials with a multivariate normal distribution . . . 2052--2073 Liqiang Feng and Hang Liu and Xingjiang Liu Polarized gating assisted generation of the ultrashort extreme-ultraviolet sources . . . . . . . . . . . . . . . . 2074--2086 Ibraheem Alolyan and T. E. Simos A family of explicit linear six-step methods with vanished phase-lag and its first derivative . . . . . . . . . . . . 2087--2118 M. L. Glasser Quantum mechanics of a simulated trihydrogen dication . . . . . . . . . . 2119--2127 Francisco M. Fernández The Hellmann--Feynman theorem for statistical averages . . . . . . . . . . 2128--2132 Abdul-Majid Wazwaz A coupled Ramani equation: multiple soliton solutions . . . . . . . . . . . 2133--2140 A. Thilagam Exciton propagation via quantum walks based on non-Hermitian coin flip operations . . . . . . . . . . . . . . . 2141--2160 Muzaffer Ayvaz and Metin Demiralp Probabilistic evolution approach to the expectation value dynamics of quantum mechanical operators, part I: integral representation of Kronecker power series and multivariate Hausdorff moment problems . . . . . . . . . . . . . . . . 2161--2182 Erwin Lalik Chaos in oscillatory sorption of hydrogen in palladium . . . . . . . . . 2183--2196 Jiangtao Peng Sparse matrix transform based weight updating in partial least squares regression . . . . . . . . . . . . . . . 2197--2209 Ágnes Szabados and Zsuzsanna Tóth Löwdin's bracketing function revisited 2210--2221 Ji-Teng Jia and Qiong-Xiang Kong A symbolic algorithm for periodic tridiagonal systems of equations . . . . 2222--2233 Ahmed Hussein Msmali and Mark I. Nelson and Maureen P. Edwards Quadratic autocatalysis with non-linear decay . . . . . . . . . . . . . . . . . 2234--2258 Kinshuk Banerjee On the flux-force partitioning and non-equilibrium thermodynamics near a steady state . . . . . . . . . . . . . . 2259--2270 Tiago Palmeira and Mário N. Berberan-Santos Distinctive characteristics of the decay function for phosphorescence in the presence of reabsorption . . . . . . . . 2271--2276 S. Saha Ray and A. K. Gupta A two-dimensional Haar wavelet approach for the numerical simulations of time and space fractional Fokker--Planck equations in modelling of anomalous diffusion systems . . . . . . . . . . . 2277--2293 Muzaffer Ayvaz and Metin Demiralp Probabilistic evolution approach to the expectation value dynamics of quantum mechanical operators, part II: the use of mathematical fluctuation theory . . . 2294--2315
Damian Mikulski and Krzysztof Eder and Jerzy Konarski Fredholm integral equation for the perturbation theory in quantum mechanics 2317--2321 Francisco M. Fernández On the crossing of the energy levels of a parameter-dependent quantum-mechanical Hamiltonian . . . . . . . . . . . . . . 2322--2329 Ivan Gutman Frank model with limited resources . . . 2330--2333 Ibraheem Alolyan and T. E. Simos A hybrid type four-step method with vanished phase-lag and its first, second and third derivatives for each level for the numerical integration of the Schrödinger equation . . . . . . . . . . 2334--2379 Jin-Wei Duan and Wei Li and Xiao-Wei Li and Guang Hu and Wen-Yuan Qiu Molecular design of DNA polyhedra based on genus . . . . . . . . . . . . . . . . 2380--2394 Gustavo A. Arteca and Laura Laverdure and O. Tapia Constructing quantum mechanical models from diabatic schemes: external field modulation of effective energy barriers for bond breaking/formation processes 2395--2410 Mikhail L. Strekalov An exact analytical solution to the master equation for the vibration-dissociation process of Morse oscillators . . . . . . . . . . . . . . 2411--2422 Christina Graves and Stephen J. Graves Counting symmetric and near-symmetric fullerene patches . . . . . . . . . . . 2423--2441 Maria D. Masia and Manuela Garcia-Moreno and Francisco Garcia-Sevilla and Julio Escribano and Milagros Molina-Alarcon and Maria L. Amo-Saus and Enrique Arribas and Ramon Varon