Calculated structures and heats of formation of some predicted C, N, O, F molecules Peter PolitzerPat LaneHarold Shechter OriginalPaper Pages: 217 - 223
The aromatic diboracyclopropenyl (diboriranyl) anion; CB2H3 −: An ab initio study A. A. KorkinP. v. R. SchleyerR. Keese OriginalPaper Pages: 225 - 228
Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters R. C. Binning Jr.Yasuyuki Ishikawa OriginalPaper Pages: 229 - 241
Theoretical investigation of isotopic scrambling mechanisms in 2-chloroethyl methyl sulfide William H. Donovan OriginalPaper Pages: 243 - 254
Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF Andrzej NowekJerzy Leszczyński OriginalPaper Pages: 255 - 259
A theoretical study of some steps in the Wacker process Per E. M. Siegbahn OriginalPaper Pages: 271 - 279
Tautomerism of xanthine: The second-order MØller-Plesset study Jiři šponerJerzy Leszczyński OriginalPaper Pages: 281 - 286
Intermolecular interaction energy of CH4 trimer by symmetry-adapted perturbation theory Masanori TachikawaKazunari SuzukiKaoru Iguchi OriginalPaper Pages: 287 - 292
Ab initio studies of methylenecarbene and isoelectronic species Hallie K. BrodyDavid H. MagersJerzy Leszczyński OriginalPaper Pages: 293 - 300
The statistical generation of SCS values and interaction factors for the13C NMR spectra of arenes R. E. JettonJ. R. NanneyC. C. Price OriginalPaper Pages: 301 - 315
Self-consistent relativistic effective core potentials for transition metal atoms: Cu, Ag, and Au A. V. TitovN. S. Mosyagin OriginalPaper Pages: 317 - 321
Ab initio studies of peroxynitrite anion-water complexes Hui-Hsu TsaiTracy P. HamiltonJoseph S. Beckman OriginalPaper Pages: 323 - 332
Bond functions and the topological properties of the bonds Anibal SierraaltaMirixa Boves OriginalPaper Pages: 333 - 337
Ab initio predictions of the molecular structures and harmonic vibrational frequencies of Ga2O2 isomers Edet F. ArchibongRichard SullivanJerzy Leszczyński OriginalPaper Pages: 339 - 342
Interaction of divalent metal cations and nucleotides: A computational study T. VarnaliD. Tözüm-çalgan OriginalPaper Pages: 343 - 348
A theoretical study for the structure of propranolol and some fluorinated derivatives Zarreen H. FarooqiHassan Y. Aboul-Enein OriginalPaper Pages: 349 - 355
Using theoretical descriptors in quantitative structure-activity relationships: HPLC capacity factors for energetic materials Alfred H. LowreyGeorge R. Famini OriginalPaper Pages: 357 - 365