A massively parallel approach to the quasiclassical reactive scattering R. BaragliaR. FerriniO. Gervasi OriginalPaper Pages: 1 - 11
On quantum groups and their potential use in mathematical chemistry Maurice KiblerTidjani Négadi OriginalPaper Pages: 13 - 25
Similarity analysis in two and three dimensions using lattice animals and polycubes Paul G. Mezey OriginalPaper Pages: 27 - 45
An augmented ribbon model of protein structure Victor A. NicholsonGerald M. Maggiora OriginalPaper Pages: 47 - 63
Ring-transformation graphs and their application to degenerate heterocyclic rearrangements Eugeny V. BabaevNikolai S. Zefirov OriginalPaper Pages: 65 - 78
Computer generation of acyclic graphs based on local vertex invariants and topological indices. Derived canonical labelling and coding of trees and alkanes Teodor Silviu BalabanPetru A. FilipOvidiu Ivanciuc OriginalPaper Pages: 79 - 105
A topological approach to the modelling of polymer properties (The tempo method) D. BonchevO. MekenyanV. Kamenska OriginalPaper Pages: 107 - 132
Combinatorial and noncommutative list-processing and associated graphs M. DjurasovićZ. Stipčević OriginalPaper Pages: 133 - 144
Nonisomorphic graphs with identical atomic counts of self-returning walks: Isocodal graphs Ovidiu IvanciucAlexandru T. Balaban OriginalPaper Pages: 155 - 167
Recurrence relationships for the computation of the number of Kekulé structures Ovidiu IvanciucAlexandru T. Balaban OriginalPaper Pages: 169 - 177
Molecular topological index: An application in the QSAR study of toxicity of alcohols Albin JurićMirko GagroNenad Trinajstić OriginalPaper Pages: 179 - 186
Coding and enumeration of trees that can be laid upon a hexagon lattice E. C. Kirby OriginalPaper Pages: 187 - 197
The distance matrix in chemistry Zlatko MihalićDarko VeljanNenad Trinajstić OriginalPaper Pages: 223 - 258
Molecular topology. VIII: Centricities in molecular graphs. The mollen algorithm M. V. DiudeaD. HorvathB. Parv OriginalPaper Pages: 259 - 270
Enumeration of perifusenes with one internal vertex: A complete mathematical solution S. J. CyvinFuji ZhangJ. Brunvoll OriginalPaper Pages: 283 - 292
The existence of Kekulé structures in helicenes and enumeration of concealed non-Kekuléan helicenes withh ≤ 13 Fuji ZhangXiaofeng Guo OriginalPaper Pages: 293 - 309
A basis set comparison in a variational scheme for the Yukawa potential M. DemiralpN. A. BaykaraH. Taşeli OriginalPaper Pages: 311 - 323
Formulation ofN- and υ-representable density functional theory. III: Excited states Eugene S. KryachkoEduardo V. LudeñaToshikatsu Koga OriginalPaper Pages: 325 - 339
Summary ofS n mapping properties of some lexicalp-tuples, or wordlengths, over (M 1-M 2) fields of Rota-Cayley algebra in generating Hilbert space SO(3) xS n irreps of higherI i identical spin clusters, [A] n (S n ), forn ≤ 7 F. P. TemmeJ. P. Colpa OriginalPaper Pages: 341 - 352
An existence theorem for molecular graphs determined by a sequence of valence states V. KvasničkaJ. Pospíchal OriginalPaper Pages: 353 - 364
A strategy to derive new internal coordinates by partitioning the internal configuration space according to invariance properties J. P. LeroyR. WallaceH. Rabitz OriginalPaper Pages: 365 - 404
Mathematical foundation of a global strategy for searching reaction paths László L. StachóMiklós I. Bán OriginalPaper Pages: 405 - 421
