| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between cation–molecule and hydrogen-bonding interactions in the O-cresol complex with Na+
|
Yan, Yong-gan
|
|
2012
|
996 |
C |
p. 91-102
12 p.
|
artikel
|
| 2 |
A theoretical study on intramolecular anion radical [2+2] cyclobutanation of bis(enones): Dramatic effects of the electron-deficient enone partners on the yielding of cyclobutane ring systems
|
Yuan, Jianhua
|
|
2012
|
996 |
C |
p. 110-116
7 p.
|
artikel
|
| 3 |
Density functional theory studies on the mechanism of activation of methane by homonuclear bimetallic Ni–Ni
|
Yang, Jing
|
|
2012
|
996 |
C |
p. 117-124
8 p.
|
artikel
|
| 4 |
DFT analysis of a key step in the cinchona-mediated organocatalytic Michael-addition of nitromethane to 1,3-diphenylpropenone
|
Károlyi, B.I.
|
|
2012
|
996 |
C |
p. 76-81
6 p.
|
artikel
|
| 5 |
DFT study on the abstraction and addition of Cl atom with toluene
|
Huang, Mingqiang
|
|
2012
|
996 |
C |
p. 44-50
7 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2012
|
996 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Electronic structures and second-order nonlinear optical properties of a series of functionalized Sc3N@Ih–C80 derivatives
|
Liu, Chun-Guang
|
|
2012
|
996 |
C |
p. 51-56
6 p.
|
artikel
|
| 8 |
Electron population analysis using a reference minimal set of atomic orbitals
|
Szczepanik, D.
|
|
2012
|
996 |
C |
p. 103-109
7 p.
|
artikel
|
| 9 |
Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis
|
Selvaraju, K.
|
|
2012
|
996 |
C |
p. 1-10
10 p.
|
artikel
|
| 10 |
First principles study on the boron–nitrogen domains segregated within (5,5) and (8,0) single-wall carbon nanotubes: Formation energy, electronic structure and reactivity
|
Saikia, Nabanita
|
|
2012
|
996 |
C |
p. 11-20
10 p.
|
artikel
|
| 11 |
Hydrogen bond studies in substituted imino-acetaldehyde oxime
|
Raissi, Heidar
|
|
2012
|
996 |
C |
p. 68-75
8 p.
|
artikel
|
| 12 |
On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors
|
Nuñez-Zarur, Francisco
|
|
2012
|
996 |
C |
p. 57-67
11 p.
|
artikel
|
| 13 |
Protective effect of rutin (vitamin p) against heme oxidation: A quantum mechanical approach
|
Ghiasi, Mina
|
|
2012
|
996 |
C |
p. 28-36
9 p.
|
artikel
|
| 14 |
Structural determination of (Al2O3) n (n =1–7) clusters based on density functional calculation
|
Li, Rong
|
|
2012
|
996 |
C |
p. 125-131
7 p.
|
artikel
|
| 15 |
Theoretical illustration on the catalytic effect of alanine methyl ester nitrate ionic liquid on the Diels–Alder reaction between cyclopentadiene and methacrylate
|
Zhu, Xueying
|
|
2012
|
996 |
C |
p. 21-27
7 p.
|
artikel
|
| 16 |
Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes
|
Hatua, Kaushik
|
|
2012
|
996 |
C |
p. 82-90
9 p.
|
artikel
|
| 17 |
Which kind of binuclear sandwich-like compound is more stable in M2(η4 −E4)2 (M=B, Al, Ga; E=XYZ=BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?
|
Peng, Aiping
|
|
2012
|
996 |
C |
p. 37-43
7 p.
|
artikel
|
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