Thirty years of continuum solvation chemistry: a review, and prospects for the near future J. Tomasi OriginalPaper 08 June 2004 Pages: 184 - 203
An improved semiempirical method for hydrated systems W. HarbM. I. Bernal-UruchurtuM. F. Ruiz-López OriginalPaper 19 May 2004 Pages: 204 - 216
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution P. WingetC. J. CramerD. G. Truhlar OriginalPaper 19 July 2004 Pages: 217 - 227
Solvent effects on the asymmetric Diels–Alder reaction between cyclopentadiene and (−)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method Y. MoreauP.-F. LoosX. Assfeld OriginalPaper 19 May 2004 Pages: 228 - 239
The costly process of creating a cavity in n-octanol S. HöfingerF. Zerbetto OriginalPaper 29 April 2004 Pages: 240 - 246
Determination of extremely localized molecular orbitals in the framework of density functional theory E. BurresiM. Sironi OriginalPaper 08 June 2004 Pages: 247 - 253
A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method A. GenoniM. Sironi OriginalPaper 08 June 2004 Pages: 254 - 262
Rotational cooling of Li 2 ( 1 Σ g + ) molecules by ultracold collisions with a helium gas buffer E. BodoF. A. GianturcoM. Yurtsever OriginalPaper 16 June 2004 Pages: 263 - 269
A density functional theory study of N2O formation from the reaction of NO with pyridine and with acridine R. LópezT.L. Sordo OriginalPaper 06 May 2004 Pages: 270 - 276
Assignment of the first photoelectron band of the CH3CHCl radical using ab initio quantum mechanical calculations M. H. N. ZamanpourF. Hadidsaz OriginalPaper 08 June 2004 Pages: 277 - 281
Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water S. G. EstácioP. Cabral do CoutoJ. A. Martinho Simões OriginalPaper 29 April 2004 Pages: 282 - 289
Acid-catalysed oxidative ring-opening of epoxide by DMSO. Theoretical investigation of the effect of acid catalysts and substituents S. AntoniottiS. AntonczakJ. Golebiowski OriginalPaper 29 April 2004 Pages: 290 - 297
The importance of nonconventional structures in the binding of Ni+ to ethynylsilanes and ethynylgermanes I. CorralO. MóM. Yáñez OriginalPaper 06 May 2004 Pages: 298 - 304
Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible? A. DedieuS. HumbelC. Grauffel OriginalPaper 10 August 2004 Pages: 305 - 312
Application of semiempirical quantum chemical methods as a scoring function in docking V. VasilyevA. Bliznyuk OriginalPaper 08 June 2004 Pages: 313 - 317
Effects of protonation on proton-transfer processes in guanine–cytosine Watson–Crick base pairs M. NogueraM. SodupeJ. Bertrán OriginalPaper 16 June 2004 Pages: 318 - 326
Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase A. SorianoE. SillaJ. Bertrán OriginalPaper 08 June 2004 Pages: 327 - 334
Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion system Nicolas FerréAlessandro CembranMassimo Olivucci OriginalPaper 30 July 2004 Pages: 335 - 341
Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage C. da SilvaM. Nascimento OriginalPaper 06 May 2004 Pages: 342 - 348