| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of the hyperfine structure of the X2Π electronic state of HCCS
|
Mladenovic, Milena
|
|
2004
|
102 |
23-24 |
p. 2623-2634
|
article
|
| 2 |
A comparison of polarization and bond functions for density functional calculations
|
Bruun, Jesper
|
|
2004
|
102 |
23-24 |
p. 2559-2562
|
article
|
| 3 |
Activation of anti-cancer drug cisplatin — is the activated complex fully aquated?
|
Raber, Johan
|
|
2004
|
102 |
23-24 |
p. 2537-2544
|
article
|
| 4 |
Benchmarking ethylene and ethane: second-order Møller-Plesset pair energies for localized molecular orbitals
|
Samson, Claire C. M.
|
|
2004
|
102 |
23-24 |
p. 2499-2510
|
article
|
| 5 |
Discordant results on the FeO+ + H2 reaction reconciled by quantum Monte Carlo theory
|
Matxain, Jon M.
|
|
2004
|
102 |
23-24 |
p. 2635-2637
|
article
|
| 6 |
Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
|
Alkorta, Ibon
|
|
2004
|
102 |
23-24 |
p. 2563-2574
|
article
|
| 7 |
Electronic structure of vanadium and chromium carbide cations, VC+ and CrC+. Ground and low-lying states
|
Kerkines, Ioannis S. K.
|
|
2004
|
102 |
23-24 |
p. 2451-2466
|
article
|
| 8 |
Excitation energies of some d1 systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet-doublet excitations
|
Wang, Fan
|
|
2004
|
102 |
23-24 |
p. 2585-2595
|
article
|
| 9 |
MCQDPT studies of beryllium molecule in cylindrical harmonic confining potential
|
Lo, John M. H.
|
|
2004
|
102 |
23-24 |
p. 2511-2519
|
article
|
| 10 |
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
|
Kowalski, Karol
|
|
2004
|
102 |
23-24 |
p. 2425-2449
|
article
|
| 11 |
NMR J(C,C) scalar coupling analysis of the effects of substituents on the keto-enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study
|
De Kowalewski, Dora G.
|
|
2004
|
102 |
23-24 |
p. 2607-2615
|
article
|
| 12 |
Parallel implementation of Hartree-Fock and density functional theory analytical second derivatives
|
Baker, Jon
|
|
2004
|
102 |
23-24 |
p. 2475-2484
|
article
|
| 13 |
Performance of the OPBE exchange-correlation functional
|
Swart, Marcel
|
|
2004
|
102 |
23-24 |
p. 2467-2474
|
article
|
| 14 |
Scientific biography
|
Handy, Nicholas Charles
|
|
2004
|
102 |
23-24 |
p. 2395-2397
|
article
|
| 15 |
SiH2, a critical study
|
Kalemos, Apostolos
|
|
2004
|
102 |
23-24 |
p. 2597-2606
|
article
|
| 16 |
Solvent rearrangement for an excited electron of the iodide-water pentamer
|
Lee, Han Myoung
|
|
2004
|
102 |
23-24 |
p. 2485-2489
|
article
|
| 17 |
Solving polynomial equations for chemical problems using Grobner bases
|
Minimair, Manfred
|
|
2004
|
102 |
23-24 |
p. 2521-2535
|
article
|
| 18 |
The molecular physics lecture 2004: (i) Density functional theory, (ii) Quantum Monte Carlo
|
Handy, Nicholas C.
|
|
2004
|
102 |
23-24 |
p. 2399-2409
|
article
|
| 19 |
Theoretical study of the electron density distributions of glycyl-L-threonine dihydrate
|
Yu, Ning
|
|
2004
|
102 |
23-24 |
p. 2545-2557
|
article
|
| 20 |
Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide
|
Liu, Ya-Jun
|
|
2004
|
102 |
23-24 |
p. 2575-2584
|
article
|
| 21 |
Theoretical study of the secondary structures of unionized Poly(γ-D-glutamic acid)
|
Gao, Yi
|
|
2004
|
102 |
23-24 |
p. 2491-2498
|
article
|
| 22 |
Theoretical study of the Wanzlick equilibrium
|
Cheng, Mu-Jeng
|
|
2004
|
102 |
23-24 |
p. 2617-2621
|
article
|
| 23 |
Variational vibrational calculations using high-order anharmonic force fields
|
Czako, Gabor
|
|
2004
|
102 |
23-24 |
p. 2411-2423
|
article
|
Journal description