| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident
|
Xerri, Bertrand
|
|
2012
|
990 |
C |
p. 194-208
15 p.
|
artikel
|
| 2 |
Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide
|
Ramasami, Ponnadurai
|
|
2012
|
990 |
C |
p. 227-235
9 p.
|
artikel
|
| 3 |
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster – Implications for the hydrophobic effect
|
Kobko, Nadya
|
|
2012
|
990 |
C |
p. 214-221
8 p.
|
artikel
|
| 4 |
A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO2 reaction
|
García, Ernesto
|
|
2012
|
990 |
C |
p. 47-52
6 p.
|
artikel
|
| 5 |
Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers
|
Inostroza-Rivera, Ricardo
|
|
2012
|
990 |
C |
p. 222-226
5 p.
|
artikel
|
| 6 |
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
|
Monari, Antonio
|
|
2012
|
990 |
C |
p. 119-125
7 p.
|
artikel
|
| 7 |
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X+OH(X2Π)→OX+H(2S) reactions where X=O(3P), S(3P) or N(4S)
|
Stoecklin, Thierry
|
|
2012
|
990 |
C |
p. 39-46
8 p.
|
artikel
|
| 8 |
Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110}-(1×2): A first-principles molecular dynamics study
|
Sacchi, M.
|
|
2012
|
990 |
C |
p. 144-151
8 p.
|
artikel
|
| 9 |
Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
|
Morón, Víctor
|
|
2012
|
990 |
C |
p. 132-143
12 p.
|
artikel
|
| 10 |
Classical-like trajectory simulations for accurate computation of quantum reactive scattering probabilities
|
Parlant, Gérard
|
|
2012
|
990 |
C |
p. 3-17
15 p.
|
artikel
|
| 11 |
Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH3 NHCHCHCH3
|
Yang, Li
|
|
2012
|
990 |
C |
p. 62-66
5 p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
2012
|
990 |
C |
p. IFC-
1 p.
|
artikel
|
| 13 |
Energy dissipation channels in the adsorption of N on Ag(111)
|
Martin-Gondre, L.
|
|
2012
|
990 |
C |
p. 126-131
6 p.
|
artikel
|
| 14 |
First principle study of proton transfer in the green fluorescent protein (GFP): Ab initio PES in a cluster model
|
Zhang, Hong
|
|
2012
|
990 |
C |
p. 185-193
9 p.
|
artikel
|
| 15 |
Helium aggregates doped with alkali dimer impurities: A finite temperature study of 4 He N – Rb 2 ( 3 Σ u + ) complexes
|
Rodríguez-Cantano, R.
|
|
2012
|
990 |
C |
p. 106-111
6 p.
|
artikel
|
| 16 |
Introduction to Jean-Claude Rayez Festschrift
|
Bonnet, L.
|
|
2012
|
990 |
C |
p. 1-2
2 p.
|
artikel
|
| 17 |
Molecular dynamics simulations based on reactive force-fields for surface chemical reactions
|
Shen, X.J.
|
|
2012
|
990 |
C |
p. 152-158
7 p.
|
artikel
|
| 18 |
Normalization of the Gaussian binning trajectory method for indirect reactions
|
Bonnet, L.
|
|
2012
|
990 |
C |
p. 30-38
9 p.
|
artikel
|
| 19 |
On the photochromic properties of dithienylethenes grafted on gold clusters
|
Perrier, Aurélie
|
|
2012
|
990 |
C |
p. 167-176
10 p.
|
artikel
|
| 20 |
Potential energy surfaces for interactions of H2O with H2, N2 and O2: A hyperspherical harmonics representation, and a minimal model for the H2O–rare-gas-atom systems
|
Barreto, Patricia R.B.
|
|
2012
|
990 |
C |
p. 53-61
9 p.
|
artikel
|
| 21 |
Quantum dynamics study of the N(2 D)+H2 reaction and the effects of the potential energy surface on the propagation time
|
Hankel, M.
|
|
2012
|
990 |
C |
p. 23-29
7 p.
|
artikel
|
| 22 |
Radiation damage on biomolecular systems: Dynamics of ion induced collision processes
|
Bacchus-Montabonel, Marie-Christine
|
|
2012
|
990 |
C |
p. 177-184
8 p.
|
artikel
|
| 23 |
Rationalizing the S(1D)+H2 →SH(X 2Π)+H reaction dynamics through a semi-classical capture model
|
Larregaray, P.
|
|
2012
|
990 |
C |
p. 18-22
5 p.
|
artikel
|
| 24 |
Resonant dynamics of gas-phase electron-driven reactions: The coronene molecule as a prototype in planetary atmospheres and interstellar clouds
|
Carelli, Fabio
|
|
2012
|
990 |
C |
p. 67-74
8 p.
|
artikel
|
| 25 |
Stereomutation in vibrationally excited NHD2
|
Gatti, Fabien
|
|
2012
|
990 |
C |
p. 90-93
4 p.
|
artikel
|
| 26 |
Structural and vibrational properties prediction of Sn n Te n clusters (n =2–8) using the GSAM approach
|
Marchal, Rémi
|
|
2012
|
990 |
C |
p. 100-105
6 p.
|
artikel
|
| 27 |
Structure and reactivity of carbon multivacancies in graphene
|
Oubal, Mohamed
|
|
2012
|
990 |
C |
p. 159-166
8 p.
|
artikel
|
| 28 |
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm
|
Joubert-Doriol, Loïc
|
|
2012
|
990 |
C |
p. 75-89
15 p.
|
artikel
|
| 29 |
The K+ hydration shell structure in non-polar and low-polar environments
|
Ouni, O.
|
|
2012
|
990 |
C |
p. 209-213
5 p.
|
artikel
|
| 30 |
Theoretical study of the spectroscopy of methyl substituted 2-Pyridones, tautomers and ions
|
Ben Messaouda, M.
|
|
2012
|
990 |
C |
p. 94-99
6 p.
|
artikel
|
| 31 |
Time-resolved infrared emission spectra of naphthalene under gas phase laboratory and astrophysical conditions
|
Parneix, P.
|
|
2012
|
990 |
C |
p. 112-118
7 p.
|
artikel
|
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