| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2 theoretical investigation on the cooperativity effect between the XH⋯HM (X=F, Cl, Br; M=Li, Na, K) dihydrogen-bonding and HM⋯π interactions involving C6H6
|
Li, Bao-hui
|
|
2013
|
1020 |
C |
p. 81-90
10 p.
|
artikel
|
| 2 |
A relativistic DFT study on the structure and property of M(M=Ba, Sr) @ C74 (D 3h)
|
Tian, Dongxu
|
|
2013
|
1020 |
C |
p. 57-62
6 p.
|
artikel
|
| 3 |
Computational study of the reaction between chloroacetone and OH radical
|
Tanaka, Nobuaki
|
|
2013
|
1020 |
C |
p. 108-112
5 p.
|
artikel
|
| 4 |
Density functional studies of small gases adsorbed on the ZnO sodalite-like cage and its adsorption abilities
|
Kaewruksa, Benjawan
|
|
2013
|
1020 |
C |
p. 100-107
8 p.
|
artikel
|
| 5 |
Direct dynamics study on the hydrogen abstraction reaction of fluoromethanes with vinyl radical
|
Feng, Li-xia
|
|
2013
|
1020 |
C |
p. 143-150
8 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2013
|
1020 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Electronic structures and Li intercalation of AuCN and CuCN crystals and nanowires
|
Kang, Hong Seok
|
|
2013
|
1020 |
C |
p. 157-162
6 p.
|
artikel
|
| 8 |
Electronic structures and spectroscopic properties of benzoporphyrin protolytic species: A TD-DFT study
|
Tessaro, André Luiz
|
|
2013
|
1020 |
C |
p. 173-179
7 p.
|
artikel
|
| 9 |
Enantiomeric separation of d- and l-lactic acid enantiomers by use of nanotubular cyclicpeptides: A DFT study
|
Shahangi, Fereshte
|
|
2013
|
1020 |
C |
p. 163-169
7 p.
|
artikel
|
| 10 |
Equivalence of the Sun and Tietz potential models for diatomic molecules
|
Liang, Guang-Chuan
|
|
2013
|
1020 |
C |
p. 170-172
3 p.
|
artikel
|
| 11 |
First-principles investigation of thiophene adsorption on Ni13 and Zn@Ni12 nanoclusters
|
Cheng, Ping
|
|
2013
|
1020 |
C |
p. 136-142
7 p.
|
artikel
|
| 12 |
HRgCN and HRgNC as halogen bond acceptors (Rg=Kr and Xe): A theoretical study upon strength and nature of halogen⋯nitrogen and halogen⋯carbon interactions
|
Esrafili, Mehdi D.
|
|
2013
|
1020 |
C |
p. 1-6
6 p.
|
artikel
|
| 13 |
Isomerization barriers for the conrotatory and disrotatory isomerizations of 3-aza-dihydrobenzvalene to 1,2-dihydropyridine and 3,4-diaza-dihydrobenzvalene to 1,2-dihydropyridazine
|
Veals, Jeffrey D.
|
|
2013
|
1020 |
C |
p. 127-135
9 p.
|
artikel
|
| 14 |
Methyl-to-double bond transfer in the gas phase: A theoretical study
|
Xiang, Zhang
|
|
2013
|
1020 |
C |
p. 7-13
7 p.
|
artikel
|
| 15 |
Molecular and reactive adsorption of dimethyl methylphosphonate over (001) and (100) anatase clusters
|
Trubitsyn, Dmitry A.
|
|
2013
|
1020 |
C |
p. 63-71
9 p.
|
artikel
|
| 16 |
Oxidation of Pd n (n =1–5) clusters on single vacancy graphene: A first-principles study
|
Jia, Tian-Tian
|
|
2013
|
1020 |
C |
p. 91-99
9 p.
|
artikel
|
| 17 |
Singlet stabilization of oxazole- and isoxazolenitrene-n-oxides by radical delocalization
|
Hossain, Ekram
|
|
2013
|
1020 |
C |
p. 180-186
7 p.
|
artikel
|
| 18 |
The comparative study on interactions between ionic liquid and CO2/SO2 by a hybrid density functional approach in the gas phase
|
Gu, Peng
|
|
2013
|
1020 |
C |
p. 22-31
10 p.
|
artikel
|
| 19 |
The curvature of the nanotube sidewall and its effect on the electronic and optical properties of zigzag nanotubes
|
Motavas, Saloome
|
|
2013
|
1020 |
C |
p. 32-37
6 p.
|
artikel
|
| 20 |
Theoretical investigation of the Al–Cr–B orthorhombic ternary compounds
|
Nie, Li
|
|
2013
|
1020 |
C |
p. 51-56
6 p.
|
artikel
|
| 21 |
Theoretical studies on aminoborane oligomers
|
Bheema Lingam, Ch.
|
|
2013
|
1020 |
C |
p. 151-156
6 p.
|
artikel
|
| 22 |
Theoretical study of interaction of formamide with kaolinite
|
Song, Kai-hui
|
|
2013
|
1020 |
C |
p. 72-80
9 p.
|
artikel
|
| 23 |
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
|
Samanta, Pabitra Narayan
|
|
2013
|
1020 |
C |
p. 113-120
8 p.
|
artikel
|
| 24 |
Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin
|
Tzeli, Demeter
|
|
2013
|
1020 |
C |
p. 38-50
13 p.
|
artikel
|
| 25 |
The theoretical investigations on mechanisms and kinetics of the atmospheric CH3CHNH+O(3P) reaction
|
Wang, Juan
|
|
2013
|
1020 |
C |
p. 187-191
5 p.
|
artikel
|
| 26 |
Thorough theoretical search of conformations of neutral, protonated and deprotonated glutamine in gas phase
|
Pang, Rui
|
|
2013
|
1020 |
C |
p. 14-21
8 p.
|
artikel
|
| 27 |
Tin (IV) alkoxide initiator design for poly (d-lactide) synthesis using DFT calculations
|
Lawan, Narin
|
|
2013
|
1020 |
C |
p. 121-126
6 p.
|
artikel
|
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