Direct Ab Initio Dynamics Study for the Hydrogen Abstraction Reaction: CH \(_{2} ({^{3}}B_{1})\) + H2CO \(\rightarrow \) CH3 + CHO Chaoyang WangYue ZhangQian Shu Li Regular Aritcle 21 December 2005 Pages: 205 - 211
A spin-coupled study of the Claisen rearrangement of allyl vinyl ether J. Grant. HillPeter B. KaradakovDavid L. Cooper Regular Article 15 October 2005 Pages: 212 - 220
Parallelization of three-center electron repulsion integrals Patrizia CalaminiciVictor D. Domínguez-SoriaAndreas M. Köster Regular Article 06 December 2005 Pages: 221 - 226
Ab initio calculation of molecular chiroptical properties T. Daniel. Crawford Regular Article 06 December 2005 Pages: 227 - 245
Ab initio interaction and spectral properties of CO+–He Mary C. SalazarIndira LugoCarlos Manzanares I Regular Article 10 January 2006 Pages: 246 - 252
Density bifunctional theory using the mass density and the charge density Paul W. Ayers Regular Article 16 December 2005 Pages: 253 - 256
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules Jorge GarzaRubicelia VargasPratim Kumar Chattaraj Regular Article 09 November 2005 Pages: 257 - 265
Simple analysis of atomic reactivity: Thomas–Fermi theory with nonergodicity and gradient correction William EekSture Nordholm Regular Article 15 October 2005 Pages: 266 - 273
A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation” Tanja van Mourik Regular Article 15 October 2005 Pages: 274 - 275
An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy Ken Sakata Regular Article 19 October 2005 Pages: 276 - 280
Multireference configuration interaction calculations for complexes of positronium and B, C, N, and O atoms Shiro L. Saito Regular Article 10 December 2005 Pages: 281 - 286
Subshell-pair correlation coefficients of atoms in momentum space Hisashi MatsuyamaToshikatsu KogaYoshihisa Kawata Regular Article 10 December 2005 Pages: 287 - 290
Ab initio study of structures and energies of Al2H4 and Al2H 4 − Shan Xi Tian Regular Article 15 October 2005 Pages: 291 - 297
Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set Sandor Kristyan Regular Article 08 December 2005 Pages: 298 - 307
Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+ - CH3- O- (CH2- CH2- O)n- CH3 (n=3-7) conformers Nilesh R. DhuamlShridhar P. Gejji Regular Article 12 January 2006 Pages: 308 - 321
Gegenbauer polynomials in a theoretical study of the vibrational structure of the Ca+–H2 system M. KrośnickiJ. Czub Regular Article 02 December 2005 Pages: 322 - 329
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] Amir KartonJan M. L. Martin Regular Article 06 December 2005 Pages: 330 - 333
The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy Federico MoscardóEmilio San-FabiánLuis Pastor-Abia Regular Article 02 February 2006 Pages: 334 - 342
