| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of mechanism of forming a spiro-Si-heterocyclic ring compound from Me2SiSi: and formaldehyde
|
Lu, Xiuhui
|
|
2013
|
1022 |
C |
p. 75-81
7 p.
|
artikel
|
| 2 |
A theoretical study on ethylenediamine catalyzed decarboxylation of oxaloacetic acid
|
Song, Mingzhi
|
|
2013
|
1022 |
C |
p. 29-34
6 p.
|
artikel
|
| 3 |
Calculation of infrared absorption intensities of combination bands of cyclic acid dimers by vibrational second order perturbation theory
|
Yamaguchi, Makoto
|
|
2013
|
1022 |
C |
p. 70-74
5 p.
|
artikel
|
| 4 |
Cooperative effects in cyclic LiCN and HCN clusters: A comparative study
|
Esrafili, Mehdi D.
|
|
2013
|
1022 |
C |
p. 115-120
6 p.
|
artikel
|
| 5 |
Design and implementation of a Grid application for direct calculations of reactive rates
|
Faginas Lago, N.
|
|
2013
|
1022 |
C |
p. 103-107
5 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2013
|
1022 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
5-Fluorolysine as alternative substrate of lysine 5,6-aminomutase: A computational study
|
Maity, Amarendra Nath
|
|
2013
|
1022 |
C |
p. 1-5
5 p.
|
artikel
|
| 8 |
Geometric, electronic and NMR properties of hemicucurbit[n]urils and their anionic complexes
|
Buschmann, H.-J.
|
|
2013
|
1022 |
C |
p. 14-22
9 p.
|
artikel
|
| 9 |
On relation between prototropy and electron delocalization for neutral and redox adenine – DFT studies
|
Raczyńska, Ewa D.
|
|
2013
|
1022 |
C |
p. 35-44
10 p.
|
artikel
|
| 10 |
Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations
|
Bessac, Fabienne
|
|
2013
|
1022 |
C |
p. 6-13
8 p.
|
artikel
|
| 11 |
Photochromic and nonlinear optical properties of fulgides: A density functional theory study
|
Garza, Alejandro J.
|
|
2013
|
1022 |
C |
p. 82-85
4 p.
|
artikel
|
| 12 |
Ring currents and their origin in the modified all-metal aromatics, CAl 4 2 - and CGa 4 2 -
|
Fias, Stijn
|
|
2013
|
1022 |
C |
p. 108-114
7 p.
|
artikel
|
| 13 |
Structure and dynamics of the Th4+-ion in aqueous solution – An ab initio QMCF-MD study
|
Canaval, Lorenz R.
|
|
2013
|
1022 |
C |
p. 94-102
9 p.
|
artikel
|
| 14 |
Substitution effect of superhalogens in MX3MCN-YF and MX3MCCY-NH3 complexes: Comparison with XMCN-YF and XMCCY-NH3
|
Tian, Wenkai
|
|
2013
|
1022 |
C |
p. 23-28
6 p.
|
artikel
|
| 15 |
The location of stationary points in the reaction of fluoroformyloxyl radical (FCO2(C2V)) with atomic hydrogen: A computational study on the pathways of the singlet and triplet reaction and intersystem crossing
|
Vessally, Esmail
|
|
2013
|
1022 |
C |
p. 86-93
8 p.
|
artikel
|
| 16 |
Theoretical investigations on kinetics, mechanism and thermochemistry of the gas phase reactions of CHF2OCF2CHF2 with OH radicals
|
Lily, Makroni
|
|
2013
|
1022 |
C |
p. 50-58
9 p.
|
artikel
|
| 17 |
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
|
Kuang, Min-Quan
|
|
2013
|
1022 |
C |
p. 45-49
5 p.
|
artikel
|
| 18 |
Thermodynamic study of proton transfer in carbonic anhydrase/activator complex: A quantum mechanical approach
|
Ghiasi, Mina
|
|
2013
|
1022 |
C |
p. 121-129
9 p.
|
artikel
|
| 19 |
The syn–anti equilibrium for the COOH group reinvestigated. Theoretical conformation analysis for acetic acid in the gas phase and in solution
|
Nagy, Peter I.
|
|
2013
|
1022 |
C |
p. 59-69
11 p.
|
artikel
|
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