| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Accurate predictions of spectroscopic and molecular properties of 20 low lying electronic states of SiP+ cation
|
Zhang, Yishi
|
|
2017
|
1113 |
C |
p. 52-60
9 p.
|
article
|
| 2 |
Carbon nanotubes functionalized with titanium complexes for hexavalent chromium adsorption: An ab initio approach
|
Schwarz, Ana Paula
|
|
2017
|
1113 |
C |
p. 110-119
10 p.
|
article
|
| 3 |
Conformational analysis of N-methylacetamide molecule in the ground and excited electronic states
|
Tukachev, N.V.
|
|
2017
|
1113 |
C |
p. 82-93
12 p.
|
article
|
| 4 |
Conformational properties of DNA minor groove binder Hoechst 33258 in gas phase and in aqueous solution
|
Issar, Upasana
|
|
2017
|
1113 |
C |
p. 32-41
10 p.
|
article
|
| 5 |
Cyclization mechanisms of the cyclic dimer of aziridine aldehyde with vinyl aldehyde
|
Cheng, Xueli
|
|
2017
|
1113 |
C |
p. 105-109
5 p.
|
article
|
| 6 |
Detailed kinetic mechanism for CH3OO+NO reaction – An ab initio study
|
Nguyen, Hoai T.
|
|
2017
|
1113 |
C |
p. 14-23
10 p.
|
article
|
| 7 |
DFT study of host-dopant systems of DPVBi with organophosphorus π-conjugated materials
|
Valaboju, Anusha
|
|
2017
|
1113 |
C |
p. 61-71
11 p.
|
article
|
| 8 |
Editorial Board
|
|
|
2017
|
1113 |
C |
p. IFC-
1 p.
|
article
|
| 9 |
Electronic structure, stability, and aromaticity of H2B2XH (X=N, P) molecules: A theoretical study
|
Ullah, Sabnam S.
|
|
2017
|
1113 |
C |
p. 120-125
6 p.
|
article
|
| 10 |
Hydrogen bonded dimers of small alkyl substituted amides: Structures, energetics, and spectral analyses based on density functional theory calculations
|
Zeng, Zhi-Yong
|
|
2017
|
1113 |
C |
p. 1-7
7 p.
|
article
|
| 11 |
New trace of secondary organic aerosol from oxidation of acetonitrile with radical hydroxyl
|
Alihosseini, Morteza
|
|
2017
|
1113 |
C |
p. 72-81
10 p.
|
article
|
| 12 |
Numerical transforms from position to momentum space via Gaussian quadrature in the complex plane
|
Salazar, Saúl J.C.
|
|
2017
|
1113 |
C |
p. 24-31
8 p.
|
article
|
| 13 |
Prediction of neutral noble gas compounds LiNgF (Ng=Kr, Xe and Rn)
|
Zhao, Rui
|
|
2017
|
1113 |
C |
p. 8-13
6 p.
|
article
|
| 14 |
Rate constants determination for reactions of B2O3 with H2O and HCl at high temperature using ab initio calculations
|
Hu, Song-qi
|
|
2017
|
1113 |
C |
p. 101-104
4 p.
|
article
|
| 15 |
Theoretical insights into the selectivity of 1,6-enyne cycloisomerization on gold clusters: Orbital interaction role
|
Luo, Yafei
|
|
2017
|
1113 |
C |
p. 94-100
7 p.
|
article
|
| 16 |
Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives
|
Chansen, Warinthon
|
|
2017
|
1113 |
C |
p. 42-51
10 p.
|
article
|
Journal description