| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X=B, Al, Ga, In Y=N, P, As, Sb)
|
Feng, Xiao-Juan
|
|
2014
|
1029 |
C |
p. 84-90
7 p.
|
artikel
|
| 2 |
Comparison of substitution effects of F and methyl groups adjoined to C and B atoms in hydrogen bonds
|
Tang, Qingjie
|
|
2014
|
1029 |
C |
p. 41-47
7 p.
|
artikel
|
| 3 |
Density functional theoretic studies of host–guest interaction in gas hydrates
|
Kumar, Pradeep
|
|
2014
|
1029 |
C |
p. 26-32
7 p.
|
artikel
|
| 4 |
Density functional theory design and characterization of D–A–A type electron donors with narrow band gap for small-molecule organic solar cells
|
Wang, Dongmei
|
|
2014
|
1029 |
C |
p. 68-78
11 p.
|
artikel
|
| 5 |
DFT optimization and DFT-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO
|
Momany, Frank
|
|
2014
|
1029 |
C |
p. 57-67
11 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2014
|
1029 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite
|
Yang, Jian
|
|
2014
|
1029 |
C |
p. 48-56
9 p.
|
artikel
|
| 8 |
Generalized anomeric effect of α-chloro-O-oxime ethers; influence of various substitutions by DFT, NBO and AIM studies
|
Nekoei, A.-R.
|
|
2014
|
1029 |
C |
p. 13-20
8 p.
|
artikel
|
| 9 |
Orientation effect on the electronic transport properties of C6 cluster
|
Long, Xiao-Jiang
|
|
2014
|
1029 |
C |
p. 79-83
5 p.
|
artikel
|
| 10 |
Substituent and transition metal effects on halogen bonding: CSD search and theoretical study
|
Wu, Weihong
|
|
2014
|
1029 |
C |
p. 21-25
5 p.
|
artikel
|
| 11 |
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
|
Zhu, Peng
|
|
2014
|
1029 |
C |
p. 91-98
8 p.
|
artikel
|
| 12 |
Theoretical study on the correlations between dye–iodine interactions and open-circuit voltages in dyes containing furan and thiophene
|
Balanay, Mannix P.
|
|
2014
|
1029 |
C |
p. 1-12
12 p.
|
artikel
|
| 13 |
Theoretical study on the degradation reaction mechanism of elimination hydrogen fluoride from perfluoropropionic acid
|
Ge, Yang
|
|
2014
|
1029 |
C |
p. 33-40
8 p.
|
artikel
|
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