| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational acumen into the relative applicability of geometrical and quantum chemical criteria in assessing intramolecular hydrogen bonding (IMHB) interaction: 5-Halosalicylic acids as representative examples
|
Ganguly, Aniruddha
|
|
2013
|
1018 |
C |
p. 102-114
13 p.
|
artikel
|
| 2 |
A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes
|
Wang, Yang
|
|
2013
|
1018 |
C |
p. 85-90
6 p.
|
artikel
|
| 3 |
Alkylation of DNA by nitrogen mustards: A DFT study
|
Neog, Babul
|
|
2013
|
1018 |
C |
p. 19-25
7 p.
|
artikel
|
| 4 |
Crystal structures, infrared spectra, thermal stabilities and burning properties of RDX derivatives: A computational study
|
Zhao, Guozheng
|
|
2013
|
1018 |
C |
p. 13-18
6 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2013
|
1018 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Endohedrally doping the gold cage Au 16 - with an trivalent atom B, Al, Ga, and In: Density functional studies
|
Tang, Chunmei
|
|
2013
|
1018 |
C |
p. 1-5
5 p.
|
artikel
|
| 7 |
First principles study of anti-ReO3 type Cu3N and Sc-doped Cu3N on structural, elastic and electronic properties
|
Chen, Huangyu
|
|
2013
|
1018 |
C |
p. 71-76
6 p.
|
artikel
|
| 8 |
Hybrid compounds based on fullerene and polycyclic aromatic hydrocarbons with absorption in the near infrared region
|
Faccio, Ricardo
|
|
2013
|
1018 |
C |
p. 50-58
9 p.
|
artikel
|
| 9 |
Influence of the photoexcitation process on the dynamics of triplet excitons in organic polymers
|
de Carvalho, Guilherme Moraes
|
|
2013
|
1018 |
C |
p. 91-94
4 p.
|
artikel
|
| 10 |
Investigation of the scavenging mechanism of tyrosyl radical by hydroxybenzohydroxamic acid derivatives: A DFT study
|
Bayat, Ahmad
|
|
2013
|
1018 |
C |
p. 35-44
10 p.
|
artikel
|
| 11 |
M(C6X6Li6)2 (M=Cr, Mo, W; X=O, S): Transition-metal sandwich complexes with π-aromatic C6X6Li6 ligands
|
Guo, Jin-Chang
|
|
2013
|
1018 |
C |
p. 95-101
7 p.
|
artikel
|
| 12 |
Mutual influence of parallel, CH/O, OH/π and lone pair/π interactions in water/benzene/water system
|
Malenov, Dušan P.
|
|
2013
|
1018 |
C |
p. 59-65
7 p.
|
artikel
|
| 13 |
Non-Born–Oppenheimer nuclear and electronic densities for a three-particle Hooke–Coulomb model
|
Rodríguez, C.G.
|
|
2013
|
1018 |
C |
p. 26-34
9 p.
|
artikel
|
| 14 |
The direct syn-aldol and anti-Mannich reactions catalyzed by axially chiral amino sulfonamide and contrasts with proline catalysis: Insight from a computational study
|
Zhao, Chengyan
|
|
2013
|
1018 |
C |
p. 77-84
8 p.
|
artikel
|
| 15 |
Theoretical calculation of pK a values of the Nortryptiline and Amitryptiline drugs in aqueous and non-aqueous solvents
|
Ghalami-Choobar, Bahram
|
|
2013
|
1018 |
C |
p. 66-70
5 p.
|
artikel
|
| 16 |
Theoretical study on the mechanism of selective C−F bond activation of perfluorinated toluene promoted by Co(PMe3)4
|
Lu, Yunqiang
|
|
2013
|
1018 |
C |
p. 115-119
5 p.
|
artikel
|
| 17 |
Theoretical study on the unimolecular decomposition of proline
|
Rawadieh, Saleh
|
|
2013
|
1018 |
C |
p. 45-49
5 p.
|
artikel
|
| 18 |
Troposphere reactions of hydroxycyclohexadienyl peroxyl radicals with nitric oxide: A DFT study
|
Yan, Xiaojuan
|
|
2013
|
1018 |
C |
p. 6-12
7 p.
|
artikel
|
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