| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the mechanism and the transition states of the cyclization of 1-trifluoromethyl-1,3-dicarbonyl compounds with azides to form 1,2,3-triazoles
|
Ghadari, Rahim
|
|
2014
|
1043 |
C |
p. 64-70
7 p.
|
artikel
|
| 2 |
A theoretical study of structural and electronic properties of alkaline-earth fluoride clusters
|
Pandey, Ratnesh K.
|
|
2014
|
1043 |
C |
p. 24-30
7 p.
|
artikel
|
| 3 |
Computational study of possible complexes of caffeine and adenosine with adenosine receptor fragments
|
Poltev, Valeri
|
|
2014
|
1043 |
C |
p. 17-23
7 p.
|
artikel
|
| 4 |
DFT study of potential energy surfaces and conical intersection structures of Rhenium(I) tricarbonyl diimine complexes
|
Baranovskii, V.I.
|
|
2014
|
1043 |
C |
p. 71-78
8 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2014
|
1043 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Electron transport across π-stacked oligophenyls system: A density functional theory approach
|
He, Yuanyuan
|
|
2014
|
1043 |
C |
p. 47-53
7 p.
|
artikel
|
| 7 |
Interaction between glyphosate and mitochondrial succinate dehydrogenase
|
Ugarte, Ricardo
|
|
2014
|
1043 |
C |
p. 54-63
10 p.
|
artikel
|
| 8 |
Possibility of distinguishing DNA bases and of tracking the keto–enol tautomerism by using high-order harmonic generation
|
Hoang, Van-Hung
|
|
2014
|
1043 |
C |
p. 31-37
7 p.
|
artikel
|
| 9 |
Quantum chemical studies of M(BH4) n and M(AlH4) n , M=Li and Na
|
Kawasaki, Yumie
|
|
2014
|
1043 |
C |
p. 79-89
11 p.
|
artikel
|
| 10 |
Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate diester cleavage in aqueous solution
|
Ferreira, Dalva E.C.
|
|
2014
|
1043 |
C |
p. 5-12
8 p.
|
artikel
|
| 11 |
Resolving the nature of the reactive sites of phenylsulfinate ( PhSO 2 - ) with a single general-purpose reactivity indicator
|
Anderson, James S.M.
|
|
2014
|
1043 |
C |
p. 1-4
4 p.
|
artikel
|
| 12 |
TABS: A database of molecular structures
|
Blair, Shamus A.
|
|
2014
|
1043 |
C |
p. 13-16
4 p.
|
artikel
|
| 13 |
The development and validation of a pseudoatoms approach for combined quantum mechanics and molecular mechanics calculations of polypeptide
|
Zhang, Zhiqiang
|
|
2014
|
1043 |
C |
p. 38-46
9 p.
|
artikel
|
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