| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study on CO sensing mechanism of In-doped SnO2 (110) surface
|
Yang, Wen-Hua
|
|
2015
|
1069 |
C |
p. 119-124
6 p.
|
artikel
|
| 2 |
Binding Ni(II) ions to chitosan and its N-heterocyclic derivatives: Density functional theory investigation
|
Portnyagin, A.S.
|
|
2015
|
1069 |
C |
p. 4-10
7 p.
|
artikel
|
| 3 |
Computational insights into the mechanism of iron carbonyl-catalyzed ethylene hydrosilylation or dehydrogenative silylation
|
Guo, Cai-Hong
|
|
2015
|
1069 |
C |
p. 66-76
11 p.
|
artikel
|
| 4 |
Computational study of the rotational pathways of the amino group in 2-chloroaniline, azines and formamide: One or two rotational barriers?
|
Gálvez, Jesús
|
|
2015
|
1069 |
C |
p. 40-47
8 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2015
|
1069 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Factors affecting the solubility of ionic compounds
|
Hurst, Michael O.
|
|
2015
|
1069 |
C |
p. 132-137
6 p.
|
artikel
|
| 7 |
Impact of the halogenated substituent on electronic and charge transport properties of organic semiconductors: A theoretical study
|
Chai, Shuo
|
|
2015
|
1069 |
C |
p. 48-55
8 p.
|
artikel
|
| 8 |
Molecular pathways of SOCl2 hydrolysis within mono- and diaqua complexes. A quantum chemical study
|
Zasovskaya, Maria A.
|
|
2015
|
1069 |
C |
p. 56-65
10 p.
|
artikel
|
| 9 |
On the energy-dependence of the excitation functions of the H+CH4 and H+CD4 reactions
|
Espinosa-Garcia, J.
|
|
2015
|
1069 |
C |
p. 1-3
3 p.
|
artikel
|
| 10 |
Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(100) and [MnH3buea(OH)]2−: Toward new MRI probes
|
Gonçalves, Mateus A.
|
|
2015
|
1069 |
C |
p. 96-104
9 p.
|
artikel
|
| 11 |
Reductive functionalization of 3d metal–methyl complexes: The greater importance of ligand than metal
|
Fallah, Hengameh
|
|
2015
|
1069 |
C |
p. 86-95
10 p.
|
artikel
|
| 12 |
Silicon doping on nanotubular fullerene D 5 h –C90 from first principles
|
Bai, Hongcun
|
|
2015
|
1069 |
C |
p. 138-146
9 p.
|
artikel
|
| 13 |
Spin polarization in diamagnetic tris(8-hydroxyquinoline) cobalt induced by nonmagnetic metal Al
|
Yuan, Huimin
|
|
2015
|
1069 |
C |
p. 36-39
4 p.
|
artikel
|
| 14 |
Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional
|
Ma, Xiufang
|
|
2015
|
1069 |
C |
p. 147-154
8 p.
|
artikel
|
| 15 |
Structures, relative energies, and ligand dissociation energies of iridium carbonyl phosphine clusters
|
Zhang, Shengjie
|
|
2015
|
1069 |
C |
p. 18-35
18 p.
|
artikel
|
| 16 |
The effect of fluorine substitution on the conformation and aromaticity of η6-fluoro arene chromium tricarbonyl complexes – Density functional insights
|
Kalpana, A.
|
|
2015
|
1069 |
C |
p. 125-131
7 p.
|
artikel
|
| 17 |
The effect of (H2O) n (n =1–2) or H2S on the hydrogen abstraction reaction of H2S by OH radicals in the atmosphere
|
Du, Benni
|
|
2015
|
1069 |
C |
p. 77-85
9 p.
|
artikel
|
| 18 |
The effect of methoxy group rotation and hydrogen bonding on the redox properties of ubiquinone
|
De Almeida, Wagner B.
|
|
2015
|
1069 |
C |
p. 11-17
7 p.
|
artikel
|
| 19 |
The low-lying singlet electronic excited states of ZrO2: A symmetry adapted cluster–configuration interaction (SAC–CI) study
|
Chou, Yung-Ching
|
|
2015
|
1069 |
C |
p. 112-118
7 p.
|
artikel
|
| 20 |
Theoretical study of the ground state of (EDO-TTF)2PF6
|
Linker, Gerrit-Jan
|
|
2015
|
1069 |
C |
p. 105-111
7 p.
|
artikel
|
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