| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Accurate theoretical method for homolytic cleavage of CSn bond: A benchmark approach
|
Kosar, Naveen
|
|
|
1140 |
C |
p. 134-144
|
article
|
| 2 |
A molecular electron density theory study of the asymmetric hetero-Diels-Alder cycloaddition reaction between ferrocenyl-substituted thiabutadiene and methyl propiolate
|
Afshari, Tooba
|
|
|
1140 |
C |
p. 117-124
|
article
|
| 3 |
Basicity of amines and some related compounds from energy decomposition analysis
|
Pontes, Rodrigo M.
|
|
|
1140 |
C |
p. 63-72
|
article
|
| 4 |
Chiral recognition of propranolol enantiomers by chiral ionic liquid: A quantum chemical calculation analysis
|
Sedghamiz, Tahereh
|
|
|
1140 |
C |
p. 38-48
|
article
|
| 5 |
Computational search for metastable high-spin C5Hn (n = 4, 5, 6) species
|
Moreno-Armenta, Maria G.
|
|
|
1140 |
C |
p. 1-6
|
article
|
| 6 |
Computational study on the catalytic cycle for reduction of NO to N2 catalyzed by a ruthenium–substituted Keggin-type polyoxometalate
|
Liu, Chun-Guang
|
|
|
1140 |
C |
p. 104-116
|
article
|
| 7 |
DFT study of single-walled carbon hollows as media for hydrogen storage
|
Petrushenko, Igor K.
|
|
|
1140 |
C |
p. 80-85
|
article
|
| 8 |
Editorial Board
|
|
|
|
1140 |
C |
p. ii
|
article
|
| 9 |
Electronic structure of isomeric graphene nanoflakes
|
de la Garza, Cesar Gabriel Vera
|
|
|
1140 |
C |
p. 125-133
|
article
|
| 10 |
Evaluation of hybrid and pure DFT methods for the binding of novel ligands in the tyrosine hydroxylase enzyme
|
Evans, Rebecca
|
|
|
1140 |
C |
p. 145-151
|
article
|
| 11 |
Exohedral complexation of B 39 - with ECp∗+ half-sandwich complexes (ESi, Ge, Sn, Pb): A DFT study
|
Majumder, Ayan
|
|
|
1140 |
C |
p. 49-55
|
article
|
| 12 |
Molecular structure and absorption spectral properties of Corrole Isomers: DFT and TDDFT-IEFPCM investigations
|
Zhang, Wen-Qiong
|
|
|
1140 |
C |
p. 73-79
|
article
|
| 13 |
Preferred conformational structures of disaccharides with β-1,4-linked N-acetylglucosamine and D-mannose in the gas phase: A tree-step computational approach study
|
Gao, Jianming
|
|
|
1140 |
C |
p. 24-31
|
article
|
| 14 |
Quantum-chemical and kinetic study of the reactions of the ClSO2 radical with H, O, Cl, S, SCl and ClSO2 in the atmosphere of Venus
|
Croce, Adela E.
|
|
|
1140 |
C |
p. 14-23
|
article
|
| 15 |
The energetics and kinetics of the CH3CHO + (CH3)2NH/CH3NH2 reactions catalyzed by a single water molecule in the atmosphere
|
Dong, Ze-Gang
|
|
|
1140 |
C |
p. 7-13
|
article
|
| 16 |
Theoretical calculations of photoelectron spectrum of (Au–CO2)− anion
|
Watabe, Yuya
|
|
|
1140 |
C |
p. 56-62
|
article
|
| 17 |
Theoretical estimation of the dissociation energy of CT states at the acenes/C60 interfaces using fragmental-based ALMO method
|
Yang, Xinbo
|
|
|
1140 |
C |
p. 32-37
|
article
|
| 18 |
Theoretical study on electronic properties of curved graphene quantum dots
|
Pattarapongdilok, Naruwan
|
|
|
1140 |
C |
p. 86-97
|
article
|
| 19 |
Thermal decomposition of oxetan-2-one molecule in the light of DFT and CASPT2 modelling
|
Pustuła, Katarzyna
|
|
|
1140 |
C |
p. 98-103
|
article
|
Journal description