Ab initio molecular analysis of dimethyl ether dimer. Thermodynamic properties Jose M. Hermida-RamónMiguel A. Ríos Regular article Pages: 1 - 6
The inclusion of electron correlation in intermolecular potentials: applications to the formamide dimer and liquid formamide Steve BrdarskiPer-Olof ÅstrandGunnar Karlström Regular article Pages: 7 - 14
Theoretical studies of isomers of C3H2 using a multiconfigurational approach Mercedes RubioJonna StålringBjörn O. Roos Regular article Pages: 15 - 30
Molecular orbital study on the OH stretching frequency of the phenol dimer and its cation Tapas K. GhoshEisaku Miyoshi Regular article Pages: 31 - 38
A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects David De CorteCarl-Wilhelm SchläpferClaude Daul Regular article Pages: 39 - 45
Extensions of the Marcus equation for the prediction of approximate transition state geometries in hydrogen transfer and methyl transfer reactions Paul BlowersRichard I. Masel Regular article Pages: 46 - 54
Valence 4p functions for the first-row transition metal atoms Hiroshi TatewakiToshikatsu KogaShigeyoshi Yamamoto Regular article Pages: 55 - 61
Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory Juanita JaramilloGustavo E. Scuseria Regular article Pages: 62 - 67
Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study A. L. MagalhãesS. R. R. S. MadaílM. J. Ramos Regular article Pages: 68 - 76
Self-consistent reaction field calculation of solvent reorganization energy in electron transfer: a dipole-reaction field interaction model Xiang-Yuan LiLin-Lin ZhaoShun-Qing Xiao Regular article Pages: 77 - 85
Theoretical predictions of the structure, gas-phase acidity and aromaticity of 1,2-diseleno-3,4-dithiosquaric acid Lixin Zhou Regular article Pages: 86 - 92
Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics I. I. GuseinovB. A. Mamedov Letter Pages: 93 - 95
