| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solution
|
Houriez, Céline
|
|
2012
|
131 |
6 |
p. 1-5
|
article
|
| 2 |
Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles study
|
Jin, Hua
|
|
2012
|
131 |
6 |
p. 1-13
|
article
|
| 3 |
Erratum to: Fifty years of TCA
|
Cramer, Christopher J.
|
|
2012
|
131 |
6 |
p. 1
|
article
|
| 4 |
Intermolecular exchange-induction energies without overlap expansion
|
Schäffer, Rainer
|
|
2012
|
131 |
6 |
p. 1-10
|
article
|
| 5 |
Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer
|
Dive, G.
|
|
2012
|
131 |
6 |
p. 1-11
|
article
|
| 6 |
Preface to the special collection in honour of Vincenzo Barone
|
Russo, Nino
|
|
2012
|
131 |
6 |
p. 1-3
|
article
|
| 7 |
Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite
|
Sukrat, Kanjarat
|
|
2012
|
131 |
6 |
p. 1-12
|
article
|
| 8 |
Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms
|
Geldof, D.
|
|
2012
|
131 |
6 |
p. 1-7
|
article
|
| 9 |
Radical electrophilicities in solvent
|
Vleeschouwer, Freija De
|
|
2012
|
131 |
6 |
p. 1-13
|
article
|
| 10 |
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method
|
Cedillo, Andrés
|
|
2012
|
131 |
6 |
p. 1-7
|
article
|
| 11 |
Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2
|
Zhao, Jing-xiang
|
|
2012
|
131 |
6 |
p. 1-11
|
article
|
| 12 |
Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review
|
Szymanski, Paul
|
|
2012
|
131 |
6 |
p. 1-12
|
article
|
| 13 |
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
|
Crespo-Otero, Rachel
|
|
2012
|
131 |
6 |
p. 1-14
|
article
|
| 14 |
Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study
|
Alparone, Andrea
|
|
2012
|
131 |
6 |
p. 1-14
|
article
|
| 15 |
The Boron conundrum: the case of cationic clusters Bn+ with n = 2–20
|
Tai, Truong Ba
|
|
2012
|
131 |
6 |
p. 1-15
|
article
|
Journal description