| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio investigation of possible candidate structures and properties of water cluster (H2O)7
+ via particle swarm optimization method
|
Li, Guo-Jun
|
|
2017
|
1099 |
C |
p. 123-132
10 p.
|
article
|
| 2 |
Computational studies on the effects of substituents on the structure and property of zinc dialkyldithiophosphates
|
Xue, Weiguo
|
|
2017
|
1099 |
C |
p. 195-202
8 p.
|
article
|
| 3 |
Delayed fluorescence after reversible triplet ionization
|
Khokhlova, S.S.
|
|
2017
|
1099 |
C |
p. 109-115
7 p.
|
article
|
| 4 |
Design of novel tellurium and selenium containing semiconducting polymers using quantum mechanical tools
|
Kaya, Birnur
|
|
2017
|
1099 |
C |
p. 45-54
10 p.
|
article
|
| 5 |
DFT and structural studies of 2-oxo-1,2,3,4-tetrahydropyridines
|
Memarian, Hamid Reza
|
|
2017
|
1099 |
C |
p. 75-86
12 p.
|
article
|
| 6 |
DFT evidence of unforeseen bending in linearly fused polycyclic rings of hexasilabenzenoids
|
Gupta, Aayush D.
|
|
2017
|
1099 |
C |
p. 87-91
5 p.
|
article
|
| 7 |
DFT study of Zn2+ and Ni2+ BCP8 bridled porphyrins: Theoretical correlations
|
Calborean, Adrian
|
|
2017
|
1099 |
C |
p. 29-35
7 p.
|
article
|
| 8 |
Editorial Board
|
|
|
2017
|
1099 |
C |
p. IFC-
1 p.
|
article
|
| 9 |
Electrical conductivity of dithiophene-based diblock molecular junctions
|
El-Nahas, Ahmed M.
|
|
2017
|
1099 |
C |
p. 64-74
11 p.
|
article
|
| 10 |
Error assessment in molecular dynamics trajectories using computed NMR chemical shifts
|
Koes, David R.
|
|
2017
|
1099 |
C |
p. 152-166
15 p.
|
article
|
| 11 |
Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters
|
Alcantar-Medina, K.O.
|
|
2017
|
1099 |
C |
p. 55-63
9 p.
|
article
|
| 12 |
Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system
|
Flores-Leonar, Martha M.
|
|
2017
|
1099 |
C |
p. 167-173
7 p.
|
article
|
| 13 |
Gaussian basis sets for atomic and molecular calculations obtained from stochastic optimization
|
dos Reis, Thiago Mello
|
|
2017
|
1099 |
C |
p. 133-139
7 p.
|
article
|
| 14 |
Helium diffusion in pure hematite (α-Fe2O3) for thermochronometric applications: A theoretical multi-scale study
|
Balout, Hilal
|
|
2017
|
1099 |
C |
p. 21-28
8 p.
|
article
|
| 15 |
How the presence of metal atoms and clusters can modify the properties of Silybin? A computational prediction
|
Reina, Miguel
|
|
2017
|
1099 |
C |
p. 174-184
11 p.
|
article
|
| 16 |
Role of alkali metal additives on adsorption of CO on small copper clusters [CunAMm (m+n⩽7, m
|
Shariati, Saba
|
|
2017
|
1099 |
C |
p. 92-101
10 p.
|
article
|
| 17 |
Stability of van der Waals complexes of the greenhouse effect gases NH3, SO2 and CO with imidazole in gas mixtures containing CO2
|
Dalbouha, S.
|
|
2017
|
1099 |
C |
p. 8-13
6 p.
|
article
|
| 18 |
Strain or electronic effects? MP2 and DFT aromaticity investigation in small ring annulated benzene
|
Molavian, Mohammad Reza
|
|
2017
|
1099 |
C |
p. 102-108
7 p.
|
article
|
| 19 |
Study of the influence of functionalization on the reorganization energy of naphthalene using DFT
|
Oshi, Rowa
|
|
2017
|
1099 |
C |
p. 209-215
7 p.
|
article
|
| 20 |
The adsorption of ethynyl on bimetallic AlCo
n
0/− (n
=1–5) clusters: Density functional calculations
|
Yuan, Jinyun
|
|
2017
|
1099 |
C |
p. 14-20
7 p.
|
article
|
| 21 |
The effect of twisted light on the ring-shaped molecules: The manipulation of the photoinduced current and the magnetic moment by transferring spin and orbital angular momentum of high frequency light
|
Köksal, Koray
|
|
2017
|
1099 |
C |
p. 203-208
6 p.
|
article
|
| 22 |
The interaction of sodium sulfite with the DNA nucleic acid bases: A first-principles molecular dynamics study
|
Martínez-Zapata, D.
|
|
2017
|
1099 |
C |
p. 116-122
7 p.
|
article
|
| 23 |
The mechanistic and kinetic investigation on the atmospheric reaction of atomic O(3P) with crotononitrile
|
Sun, Jingyu
|
|
2017
|
1099 |
C |
p. 140-151
12 p.
|
article
|
| 24 |
Theoretical studies on dimerization vs. microhydration of carboxylic acids
|
Krishnakumar, Parvathi
|
|
2017
|
1099 |
C |
p. 185-194
10 p.
|
article
|
| 25 |
Theoretical study of fragmentation pathways and product distribution of deprotonated aspartic acid
|
Chen, Zu-xu
|
|
2017
|
1099 |
C |
p. 1-7
7 p.
|
article
|
| 26 |
Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry
|
Dávalos, Juan Z.
|
|
2017
|
1099 |
C |
p. 36-44
9 p.
|
article
|
Journal description