| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage
|
da Silva, C.
|
|
2004
|
112 |
4 |
p. 342-348
|
article
|
| 2 |
Acid-catalysed oxidative ring-opening of epoxide by DMSO. Theoretical investigation of the effect of acid catalysts and substituents
|
Antoniotti, S.
|
|
2004
|
112 |
4 |
p. 290-297
|
article
|
| 3 |
A density functional theory study of N2O formation from the reaction of NO with pyridine and with acridine
|
López, R.
|
|
2004
|
112 |
4 |
p. 270-276
|
article
|
| 4 |
An improved semiempirical method for hydrated systems
|
Harb, W.
|
|
2004
|
112 |
4 |
p. 204-216
|
article
|
| 5 |
A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method
|
Genoni, A.
|
|
2004
|
112 |
4 |
p. 254-262
|
article
|
| 6 |
Application of semiempirical quantum chemical methods as a scoring function in docking
|
Vasilyev, V.
|
|
2004
|
112 |
4 |
p. 313-317
|
article
|
| 7 |
Assignment of the first photoelectron band of the CH3CHCl radical using ab initio quantum mechanical calculations
|
Zamanpour, M. H. N.
|
|
2004
|
112 |
4 |
p. 277-281
|
article
|
| 8 |
Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion system
|
Ferré, Nicolas
|
|
2004
|
112 |
4 |
p. 335-341
|
article
|
| 9 |
Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution
|
Winget, P.
|
|
2004
|
112 |
4 |
p. 217-227
|
article
|
| 10 |
Determination of extremely localized molecular orbitals in the framework of density functional theory
|
Burresi, E.
|
|
2004
|
112 |
4 |
p. 247-253
|
article
|
| 11 |
Effects of protonation on proton-transfer processes in guanine–cytosine Watson–Crick base pairs
|
Noguera, M.
|
|
2004
|
112 |
4 |
p. 318-326
|
article
|
| 12 |
Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase
|
Soriano, A.
|
|
2004
|
112 |
4 |
p. 327-334
|
article
|
| 13 |
Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water
|
Estácio, S. G.
|
|
2004
|
112 |
4 |
p. 282-289
|
article
|
| 14 |
Jean-Louis Rivail Honorary Issue
|
Ruiz-López, M.F.
|
|
2004
|
112 |
4 |
p. 179-183
|
article
|
| 15 |
Rotational cooling of Li2(1Σg+) molecules by ultracold collisions with a helium gas buffer
|
Bodo, E.
|
|
2004
|
112 |
4 |
p. 263-269
|
article
|
| 16 |
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
|
Moreau, Y.
|
|
2004
|
112 |
4 |
p. 228-239
|
article
|
| 17 |
The costly process of creating a cavity in n-octanol
|
Höfinger, S.
|
|
2004
|
112 |
4 |
p. 240-246
|
article
|
| 18 |
The importance of nonconventional structures in the binding of Ni+ to ethynylsilanes and ethynylgermanes
|
Corral, I.
|
|
2004
|
112 |
4 |
p. 298-304
|
article
|
| 19 |
Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?
|
Dedieu, A.
|
|
2004
|
112 |
4 |
p. 305-312
|
article
|
| 20 |
Thirty years of continuum solvation chemistry: a review, and prospects for the near future
|
Tomasi, J.
|
|
2004
|
112 |
4 |
p. 184-203
|
article
|
Journal description