| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Computational prediction of a global planar penta-coordinate carbon structure CAl4Ga+
|
Zhang, Xiao-yong
|
|
2014
|
1048 |
C |
p. 18-24
7 p.
|
article
|
| 2 |
Cooperativity between the halogen bonding and halogen–hydride bonding in NCX⋯NCX⋯HMgY complexes (X=F, Cl, Br; Y=H, F, Cl, Br, CH3, Li)
|
Vatanparast, Morteza
|
|
2014
|
1048 |
C |
p. 77-83
7 p.
|
article
|
| 3 |
DFT studies of dehydrogenation of ammonia–borane catalyzed by [Ir(ItBu′)2]+: A proton transfer mechanism
|
Ai, Dong-Xia
|
|
2014
|
1048 |
C |
p. 1-6
6 p.
|
article
|
| 4 |
Editorial Board
|
|
|
2014
|
1048 |
C |
p. IFC-
1 p.
|
article
|
| 5 |
Rapid evaluation of the interaction energies for hydrogen-bonded uracil and thymine dimers, trimers and tetramers
|
Gao, Xi-Chan
|
|
2014
|
1048 |
C |
p. 46-53
8 p.
|
article
|
| 6 |
Reactivity of auranofin with S-, Se- and N-containing amino acids
|
Dos Santos, Hélio F.
|
|
2014
|
1048 |
C |
p. 95-101
7 p.
|
article
|
| 7 |
Role of polar medium on laser induced dissociation dynamics of ClCN: A theoretical study
|
Nath, Bikram
|
|
2014
|
1048 |
C |
p. 54-61
8 p.
|
article
|
| 8 |
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
|
Xia, Futing
|
|
2014
|
1048 |
C |
p. 35-45
11 p.
|
article
|
| 9 |
Theoretical study on the bifunctional substitution reactions between gold(III) dithiocarbamate derivative Au(DMDT)Cl2 (DMDT=N,N-dimethyldithiocarbamate) and target molecules
|
Liao, Junzhao
|
|
2014
|
1048 |
C |
p. 84-94
11 p.
|
article
|
| 10 |
The origin of enhanced electrocatalytic activity of Pt–M (M=Fe, Co, Ni, Cu, and W) alloys in PEM fuel cell cathodes: A DFT computational study
|
Ou, Lihui
|
|
2014
|
1048 |
C |
p. 69-76
8 p.
|
article
|
| 11 |
The significant role of the solvent in high selectivity of symmetrical calix[4]tubes for potassium ion in solution: A DFT study
|
Salehzadeh, Sadegh
|
|
2014
|
1048 |
C |
p. 62-68
7 p.
|
article
|
| 12 |
The structure and electronic properties of (GaAs) n and Al/In-doped (GaAs) n (n =2–20) clusters
|
Syum, Zeru
|
|
2014
|
1048 |
C |
p. 7-17
11 p.
|
article
|
| 13 |
Using potential energy surface scans to examine the bond dissociation energies of trans-ReOS2N2 and [ReOS3N]1− model complexes
|
Li, Yawen
|
|
2014
|
1048 |
C |
p. 25-34
10 p.
|
article
|
Journal description