| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site
|
Hatstat, A. Katherine
|
|
2016
|
1078 |
C |
p. 146-162
17 p.
|
article
|
| 2 |
A Chebyshev expansion of hydrodynamical fields for ultrafast vibrational wave packet dynamics
|
Cruz-Rodríguez, Lidice
|
|
2016
|
1078 |
C |
p. 104-112
9 p.
|
article
|
| 3 |
Anions of uracils: N1 or N3? That is the question
|
Ilyina, Margarita G.
|
|
2016
|
1078 |
C |
p. 81-87
7 p.
|
article
|
| 4 |
A theoretical study on intermolecular [2+2] radical cation cycloaddition reactions and the competition between concerted and stepwise mechanisms
|
Li, Yajie
|
|
2016
|
1078 |
C |
p. 163-172
10 p.
|
article
|
| 5 |
Comparative theoretical study on the addition reactions of MeOH to silabenzenes and germabenzenes
|
Wang, Yan
|
|
2016
|
1078 |
C |
p. 88-95
8 p.
|
article
|
| 6 |
Diamondoids in octahedral iron complexes: A DFT study
|
Ramos, Estrella
|
|
2016
|
1078 |
C |
p. 30-36
7 p.
|
article
|
| 7 |
Editorial Board
|
|
|
2016
|
1078 |
C |
p. IFC-
1 p.
|
article
|
| 8 |
Electronic structure calculation of the KYb molecule with dipole moments, polarizabilities, and ro-vibrational studies
|
Tohme, Samir N.
|
|
2016
|
1078 |
C |
p. 65-71
7 p.
|
article
|
| 9 |
Hydrogen bonding in the carboxylic acid–aldehyde complexes
|
Zhang, Qun
|
|
2016
|
1078 |
C |
p. 123-128
6 p.
|
article
|
| 10 |
Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations
|
Lysogorskiy, Y.V.
|
|
2016
|
1078 |
C |
p. 138-145
8 p.
|
article
|
| 11 |
Investigation of structures and energy properties of molybdenum carbide clusters: Insight from theory
|
Cruz-Olvera, Domingo
|
|
2016
|
1078 |
C |
p. 55-64
10 p.
|
article
|
| 12 |
Mechanism and enantioselectivity in α-alkylation of carbonyl compounds via photoredox organocatalysis: A DFT study
|
Zhang, Xiang
|
|
2016
|
1078 |
C |
p. 113-122
10 p.
|
article
|
| 13 |
Modeling of stability and properties of anionic and cationic tautomers of the 3-hydroxypyridin-4-one system
|
Mohammadpour, Mehrdad
|
|
2016
|
1078 |
C |
p. 96-103
8 p.
|
article
|
| 14 |
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
|
Mwanga, Stanley F.
|
|
2016
|
1078 |
C |
p. 47-54
8 p.
|
article
|
| 15 |
Possible interstellar formation of phosphorus analogue of hydrazoic acid: A computational study on the reaction between HN and PN
|
Bhasi, Priya
|
|
2016
|
1078 |
C |
p. 129-137
9 p.
|
article
|
| 16 |
Quantum chemical theory calculations on the mechanism of the homogeneous, unimolecular gas-phase elimination kinetics of selected diazirines
|
Avendaño, Milagros
|
|
2016
|
1078 |
C |
p. 23-29
7 p.
|
article
|
| 17 |
Response of chitosan–nucleobase interaction toward external perturbations: A computational study
|
Deka, Bhabesh Chandra
|
|
2016
|
1078 |
C |
p. 72-80
9 p.
|
article
|
| 18 |
Theoretical evaluation on the reorganization energy of five-ring-fused benzothiophene derivatives
|
Zhu, Rui
|
|
2016
|
1078 |
C |
p. 16-22
7 p.
|
article
|
| 19 |
Theoretical study of microhydrated cyclo(L-pro)4-alkali cation complexes
|
Jafari Chermahini, Zahra
|
|
2016
|
1078 |
C |
p. 37-46
10 p.
|
article
|
| 20 |
The origin of the stereoselective alkylation of 3-substituted-2-oxopiperazines: A computational investigation
|
Cézard, Christine
|
|
2016
|
1078 |
C |
p. 1-8
8 p.
|
article
|
| 21 |
The significant effect of electron donating and electron withdrawing substituents on nature and strength of an intermolecular Se⋯π interaction. A theoretical study
|
Saberinasab, Mahshid
|
|
2016
|
1078 |
C |
p. 9-15
7 p.
|
article
|
Journal description