| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section
|
Niane, Aliou
|
|
2012
|
993 |
C |
p. 20-25
6 p.
|
artikel
|
| 2 |
A computational study on conformational geometries, chemical reactivity and inhibitor property of an alkaloid bicuculline with γ-aminobutyric acid (GABA) by DFT
|
Srivastava, Anubha
|
|
2012
|
993 |
C |
p. 80-89
10 p.
|
artikel
|
| 3 |
Atomic structures and electronic properties of small Au–Ag binary clusters: Effects of size and composition
|
Hong, Liang
|
|
2012
|
993 |
C |
p. 36-44
9 p.
|
artikel
|
| 4 |
Bipolarons and polaron pairs in oligopyrrole dications
|
Dai, Yafei
|
|
2012
|
993 |
C |
p. 7-12
6 p.
|
artikel
|
| 5 |
Density functional study of NO x binding on small Au n Cu m (n + m ≤5) clusters
|
Zhao, Shuang
|
|
2012
|
993 |
C |
p. 90-96
7 p.
|
artikel
|
| 6 |
Dependence of static polarizabilities of C60X n fullerene cycloadducts on the number of added groups X=CH2 and NH (n =1–30)
|
Sabirov, D.Sh.
|
|
2012
|
993 |
C |
p. 113-117
5 p.
|
artikel
|
| 7 |
DFT simulation of vibrational properties of adenine adsorbed on gold surface: The effect of periodic boundary conditions
|
Calborean, Adrian
|
|
2012
|
993 |
C |
p. 106-112
7 p.
|
artikel
|
| 8 |
DFT study on Pt(II)-catalyzed tandem reaction of propargylic ester
|
Han, Ling-Li
|
|
2012
|
993 |
C |
p. 125-130
6 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2012
|
993 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Electronic vertical excitation spectrum of the weak H⋯BF complex
|
Salazar, Mary C.
|
|
2012
|
993 |
C |
p. 26-35
10 p.
|
artikel
|
| 11 |
Gaseous germyl cations: A theoretical investigation on the structure, properties, and mechanism of formation of F n Ge ( OH ) 3 - n + and F n Ge ( NH 2 ) 3 - n + (n =0–2)
|
Antoniotti, Paola
|
|
2012
|
993 |
C |
p. 131-139
9 p.
|
artikel
|
| 12 |
Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study
|
Liu, Guoqun
|
|
2012
|
993 |
C |
p. 118-124
7 p.
|
artikel
|
| 13 |
On substituent effect on the benzodiazepinone system
|
Karpińska, Grażyna
|
|
2012
|
993 |
C |
p. 13-19
7 p.
|
artikel
|
| 14 |
QM/MM studies of cisplatin complexes with DNA dimer and octamer
|
Gkionis, Konstantinos
|
|
2012
|
993 |
C |
p. 60-65
6 p.
|
artikel
|
| 15 |
Quantum chemical calculations of the thermal isomerization of 2-methyl-4,5-dihydrofuran
|
Brea, Oriana
|
|
2012
|
993 |
C |
p. 53-59
7 p.
|
artikel
|
| 16 |
Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water
|
Raczyńska, Ewa D.
|
|
2012
|
993 |
C |
p. 73-79
7 p.
|
artikel
|
| 17 |
The adsorption and reactions of SiCl x (x =0–4) on hydroxylated TiO2 anatase (101) surface: A computational study on the functionalization of titania with Cl2Si(O)O adsorbate
|
Huang, Wen-Fei
|
|
2012
|
993 |
C |
p. 45-52
8 p.
|
artikel
|
| 18 |
The cage strain energies of high-energy compounds
|
Tan, Bisheng
|
|
2012
|
993 |
C |
p. 66-72
7 p.
|
artikel
|
| 19 |
The π-electron delocalization of phenol–fluoride system in explicit solvent conditions
|
Cysewski, Piotr
|
|
2012
|
993 |
C |
p. 97-105
9 p.
|
artikel
|
| 20 |
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
|
Zhang, Jian-Hui
|
|
2012
|
993 |
C |
p. 1-6
6 p.
|
artikel
|
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