| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical investigation on geometry and electronic structure of small Fe m S n nanoclusters (1⩽ m, n ⩽4)
|
Esrafili, Mehdi D.
|
|
2012
|
1001 |
C |
p. 1-6
6 p.
|
artikel
|
| 2 |
Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
|
Djordjević, Ivana
|
|
2012
|
1001 |
C |
p. 20-25
6 p.
|
artikel
|
| 3 |
Computational investigation of the peroxy radicals CH3S(O) n OO and the peroxynitrates CH3S(O) nOONO2 (n=0, 1, 2)
|
Salta, Zoi
|
|
2012
|
1001 |
C |
p. 67-76
10 p.
|
artikel
|
| 4 |
Computation of 3 J HH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules
|
Richter, Wagner E.
|
|
2012
|
1001 |
C |
p. 7-14
8 p.
|
artikel
|
| 5 |
DFT study of cobalt porphyrin complex for living radical polymerization of olefins
|
Dong, Huilong
|
|
2012
|
1001 |
C |
p. 51-59
9 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2012
|
1001 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Effects of α-mono heteroatoms (N vs. P), and β-conjugation on cyclic silylenes
|
Kassaee, M.Z.
|
|
2012
|
1001 |
C |
p. 39-43
5 p.
|
artikel
|
| 8 |
Influences of n (2–5) water molecules on the proton transfer in hydrated glycine complexes
|
Meng, Xiang-Jun
|
|
2012
|
1001 |
C |
p. 26-32
7 p.
|
artikel
|
| 9 |
Rotational flexibility of bridging ligands in paddle–wheel layer–pillar metal–organic frameworks studied by quantum calculations
|
Saengsawang, Oraphan
|
|
2012
|
1001 |
C |
p. 33-38
6 p.
|
artikel
|
| 10 |
Theoretical investigations of spin–orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+
|
Zhang, Jian-Hui
|
|
2012
|
1001 |
C |
p. 15-19
5 p.
|
artikel
|
| 11 |
Theoretical studies on pyrolysis mechanism of xylopyranose
|
Huang, Jinbao
|
|
2012
|
1001 |
C |
p. 44-50
7 p.
|
artikel
|
| 12 |
Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase
|
Pan, Qi
|
|
2012
|
1001 |
C |
p. 60-66
7 p.
|
artikel
|
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