| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of 1,3-dioxanes formation from formaldehyde dimer and alkenes
|
Kupova, O.Yu.
|
|
2013
|
1013 |
C |
p. 57-61
5 p.
|
article
|
| 2 |
Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach
|
Benassi, Enrico
|
|
2013
|
1013 |
C |
p. 85-91
7 p.
|
article
|
| 3 |
A density functional theory study of the reactivity descriptors and antioxidant behavior of Crocin
|
Akhtari, Keivan
|
|
2013
|
1013 |
C |
p. 123-129
7 p.
|
article
|
| 4 |
Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties
|
Martins, L.S.C.
|
|
2013
|
1013 |
C |
p. 62-69
8 p.
|
article
|
| 5 |
Density functional investigation of the molecular structures, vibrational spectra and molecular properties of sulfonated pyridyl imine ligands and their palladium complexes
|
Eryürek, Meral
|
|
2013
|
1013 |
C |
p. 109-115
7 p.
|
article
|
| 6 |
Editorial Board
|
|
|
2013
|
1013 |
C |
p. IFC-
1 p.
|
article
|
| 7 |
Effects of Mn doping on (TiO2) n (n =2–5) complexes
|
Lee, Choongkeun
|
|
2013
|
1013 |
C |
p. 32-45
14 p.
|
article
|
| 8 |
Electronic structure of predicted endohedral fullerenes An@C40 (An=Th–Md)
|
Ryzhkov, Mikhail V.
|
|
2013
|
1013 |
C |
p. 70-77
8 p.
|
article
|
| 9 |
Molecular dynamics simulations of cyclodextrin–cumene hydroperoxide complexes in water
|
Jiao, Aiquan
|
|
2013
|
1013 |
C |
p. 1-6
6 p.
|
article
|
| 10 |
Nonlinear optical properties of fluorobenzenes: A Time-Dependent Hartree–Fock study
|
Alparone, Andrea
|
|
2013
|
1013 |
C |
p. 23-24
2 p.
|
article
|
| 11 |
On the gas-phase PtO n + (n =1, 2) catalyzed reduction of N2O by H2: A density functional study
|
Shi, Ning-Guo
|
|
2013
|
1013 |
C |
p. 78-84
7 p.
|
article
|
| 12 |
On the mechanism of biological activity of hydroquinone derivatives that inhibit tumor cell respiration. A theoretical study
|
Soto-Delgado, Jorge
|
|
2013
|
1013 |
C |
p. 97-101
5 p.
|
article
|
| 13 |
Performance of ONIOM in the investigations of tri-n-butyltin compounds
|
Matczak, Piotr
|
|
2013
|
1013 |
C |
p. 7-14
8 p.
|
article
|
| 14 |
Polarization response of methane encapsulated in water cages
|
Fan, Xiangyu
|
|
2013
|
1013 |
C |
p. 52-56
5 p.
|
article
|
| 15 |
Probing the multiple (δ- and π-) aromaticity of [Hf3F3]− anion, [Hf3F3X2]+ (X=Li, Na, and K), and [Hf3F3Y]+ (Y=Be and Mg) clusters
|
Jin, Biao
|
|
2013
|
1013 |
C |
p. 130-135
6 p.
|
article
|
| 16 |
Reorganization, activation and ionization energies for hole transfer reactions through inosine–cytosine, 2-aminopurine – Thymine, adenine–thymine, and guanine–cytosine base pairs: A computational study
|
Khan, Arshad
|
|
2013
|
1013 |
C |
p. 136-139
4 p.
|
article
|
| 17 |
The influence of substitution in the quinoxaline nucleus on 1,3-dipolar cycloaddition reactions: A DFT study
|
Lauria, Antonino
|
|
2013
|
1013 |
C |
p. 116-122
7 p.
|
article
|
| 18 |
Theoretical design of pyrazine-based high energy materials
|
Lin, He
|
|
2013
|
1013 |
C |
p. 25-31
7 p.
|
article
|
| 19 |
Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np=Naphthalene, TM=Sc–Ni) sandwich clusters
|
Zhang, Tingting
|
|
2013
|
1013 |
C |
p. 46-51
6 p.
|
article
|
| 20 |
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
|
Ai, Li-ling
|
|
2013
|
1013 |
C |
p. 15-22
8 p.
|
article
|
| 21 |
Theoretical study on the molecular structures and thermodynamic properties of polychlorinated pyrenes
|
Zeng, Xiaolan
|
|
2013
|
1013 |
C |
p. 92-96
5 p.
|
article
|
| 22 |
The theoretical study on the mechanisms and pathways of the atmospheric CF3O2 +X (X=F, Cl) reactions
|
Li, Hongwei
|
|
2013
|
1013 |
C |
p. 102-108
7 p.
|
article
|
Journal description