| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes
|
Hadebe, Siphamandla W.
|
|
2011
|
968 |
1-3 |
p. 26-30
5 p.
|
artikel
|
| 2 |
A DFT study on the thermal reaction mechanisms of fluorobutanesulfonyl azide with pyrazine under solvent free condition
|
Wei, Donghui
|
|
2011
|
968 |
1-3 |
p. 39-43
5 p.
|
artikel
|
| 3 |
Chemical reactivity analysis of some alkylating drug molecules – A density functional theory approach
|
Kumar, Vipin
|
|
2011
|
968 |
1-3 |
p. 18-25
8 p.
|
artikel
|
| 4 |
Editorial Board
|
|
|
2011
|
968 |
1-3 |
p. i-
1 p.
|
artikel
|
| 5 |
Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2-b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues
|
Irfan, Ahmad
|
|
2011
|
968 |
1-3 |
p. 8-11
4 p.
|
artikel
|
| 6 |
High-spin stability of urea dication
|
Hatanaka, Masashi
|
|
2011
|
968 |
1-3 |
p. 44-48
5 p.
|
artikel
|
| 7 |
PO bond dissociation enthalpies: High-level ab initio and DFT study
|
Zheng, Wen-Rui
|
|
2011
|
968 |
1-3 |
p. 1-7
7 p.
|
artikel
|
| 8 |
Selective binding by a divanadium complex of arsenate over phosphate: A computational study
|
Fabian, Walter M.F.
|
|
2011
|
968 |
1-3 |
p. 49-54
6 p.
|
artikel
|
| 9 |
Theoretical calculation of heats of formation, bond dissociation energies, and gas-phase acidities of fluoromethanes, chloromethanes, and eight other monoderivatives of methane
|
Li, Yubo
|
|
2011
|
968 |
1-3 |
p. 64-70
7 p.
|
artikel
|
| 10 |
Theoretical investigation on the reaction of N2O and CO catalyzed by PtO+
|
Gao, Li-Guo
|
|
2011
|
968 |
1-3 |
p. 31-38
8 p.
|
artikel
|
| 11 |
Theoretical study of the relative stability of Si8H8−n Li n (n =0–8) clusters: Investigating the roles of isoelectronic H and Li atoms
|
Sahu, Sridhar
|
|
2011
|
968 |
1-3 |
p. 12-17
6 p.
|
artikel
|
| 12 |
Theoretical topological analysis of the electron density in a series of triosmium carbonyl clusters: [Os3(CO)12], [Os3(μ-H)2(CO)10], [Os3(μ-H)(μ-OH)(CO)10], and [Os3(μ-H)(μ-Cl)(CO)10]
|
Van der Maelen, Juan F.
|
|
2011
|
968 |
1-3 |
p. 55-63
9 p.
|
artikel
|
| 13 |
What is the effective dielectric constant in a β-cyclodextrin cavity? Insights from Molecular Dynamics simulations and QM/MM calculations
|
Lambert, Alexandrine
|
|
2011
|
968 |
1-3 |
p. 71-76
6 p.
|
artikel
|
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