| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate
|
Rhyman, Lydia
|
|
2013
|
1025 |
C |
p. 58-66
9 p.
|
artikel
|
| 2 |
A LDA+U study of the hybrid graphene/anatase TiO2 nanocomposites: Interfacial properties and visible light response
|
Li, Xiaohui
|
|
2013
|
1025 |
C |
p. 30-34
5 p.
|
artikel
|
| 3 |
Computational studies on the catalytic mechanism of phosphoketolase
|
Zhang, Jing
|
|
2013
|
1025 |
C |
p. 1-7
7 p.
|
artikel
|
| 4 |
Conformational preferences of taurine in the gas phase and in water
|
Song, Il Keun
|
|
2013
|
1025 |
C |
p. 8-15
8 p.
|
artikel
|
| 5 |
Construction of six-membered nitrogen-heterocycles via intramolecular cyclization of iminyl radical: A theoretical perspective
|
Chi, Yu-juan
|
|
2013
|
1025 |
C |
p. 52-57
6 p.
|
artikel
|
| 6 |
Density functional theory study on (Mg(BH4)) n (n =1–4) clusters as a material for hydrogen storage
|
Li, Xiao-Hong
|
|
2013
|
1025 |
C |
p. 46-51
6 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2013
|
1025 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Geometries, stabilities, and magnetic properties of Au n Ti (n =1–9) clusters: A density functional study
|
Dong, Die
|
|
2013
|
1025 |
C |
p. 67-73
7 p.
|
artikel
|
| 9 |
Rovibrational energies of B2H2( X ∼ 3 Σ g - ) from an explicitly correlated potential energy surface
|
Brites, Vincent
|
|
2013
|
1025 |
C |
p. 24-29
6 p.
|
artikel
|
| 10 |
The DFT study of adsorption of 2,4-dinitrotoluene on kaolinite surfaces
|
Wang, Xing
|
|
2013
|
1025 |
C |
p. 16-23
8 p.
|
artikel
|
| 11 |
Theoretical investigation of thione-thiol tautomerism, intermolecular double proton transfer reaction and hydrogen bonding interactions in 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
|
Özdemir, Namık
|
|
2013
|
1025 |
C |
p. 35-45
11 p.
|
artikel
|
Tijdschrift beschrijving