| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on Pd-catalyzed Suzuki cross-coupling polycondensation of aryl bromide monomers
|
Zhang, Tong-Xuan
|
|
2013
|
1016 |
C |
p. 28-35
8 p.
|
artikel
|
| 2 |
Adsorption of atmospheric oxidants at divacancy sites of graphene: A DFT study
|
Oubal, M.
|
|
2013
|
1016 |
C |
p. 22-27
6 p.
|
artikel
|
| 3 |
Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory
|
Choudhary, Neetu
|
|
2013
|
1016 |
C |
p. 8-21
14 p.
|
artikel
|
| 4 |
Density functional theory calculations of stable isomers for trifluoroacetic acid (TFA)–(H2O)4 complexes
|
Ito, Fumiyuki
|
|
2013
|
1016 |
C |
p. 48-53
6 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2013
|
1016 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Electric field effects on the adsorption of formaldehyde molecule on the ZnO nanotube surface: A theoretical investigation
|
Farmanzadeh, Davood
|
|
2013
|
1016 |
C |
p. 1-7
7 p.
|
artikel
|
| 7 |
Excess electron capture by hydrated histidine side-chain group
|
Zhou, Lianwen
|
|
2013
|
1016 |
C |
p. 54-61
8 p.
|
artikel
|
| 8 |
Novel silanetellones: Structures, ionization potentials, electron affinities, singlet–triplet gaps and Kohn–Sham HOMO–LUMO gaps of the X2SiTe and XYSiTe (X, Y=H, F, Cl, Br, I and CN) molecules
|
Jaufeerally, Naziah B.
|
|
2013
|
1016 |
C |
p. 62-72
11 p.
|
artikel
|
| 9 |
Theoretical description of benzene–fullerene and its organometallic derivative
|
Ruiz-Espinoza, Anabel
|
|
2013
|
1016 |
C |
p. 36-41
6 p.
|
artikel
|
| 10 |
The theoretical study of the ground electronic states of GaX (X=F,Cl, and Br) molecules
|
Cao, Yun-Bin
|
|
2013
|
1016 |
C |
p. 42-47
6 p.
|
artikel
|
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