| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A tabu-search based strategy for modeling molecular aggregates and binary reactions
|
Nandi, Surajit
|
|
2017
|
1111 |
C |
p. 69-81
|
article
|
| 2 |
Editorial Board
|
|
|
2017
|
1111 |
C |
p. IFC
|
article
|
| 3 |
Electronic, optical and magnetic properties of Co, Fe and Ni doped (ZnX)6; (X=O, S & Se) quantum dots – A DFT study
|
Gopalakrishnan, Sankarasubramanian
|
|
2017
|
1111 |
C |
p. 56-68
|
article
|
| 4 |
Hydrogenated boron nitride monolayer functionalization: A density functional theory study
|
Ponce-Pérez, R.
|
|
2017
|
1111 |
C |
p. 33-39
|
article
|
| 5 |
Insight into the function of the key residues in the binding clefts of the substrate with CBM4-2 of xylanase Xyn10A by molecular modeling and free energy calculation
|
Wang, Hongsu
|
|
2017
|
1111 |
C |
p. 14-19
|
article
|
| 6 |
Multi-reference perturbation theory study on the CsYb molecule including the spin-orbit coupling
|
Meniailava, Darya N.
|
|
2017
|
1111 |
C |
p. 20-26
|
article
|
| 7 |
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions
|
Firme, Caio L.
|
|
2017
|
1111 |
C |
p. 40-49
|
article
|
| 8 |
RETRACTED: Ab initio study of AlBu i 3 self-association
|
Pankratyev, Evgeniy Yu.
|
|
2017
|
1111 |
C |
p. 27-32
|
article
|
| 9 |
The low-lying doublet electronic excited states of TiO2 −: A symmetry adapted cluster–configuration interaction (SAC-CI) study
|
Chou, Yung-Ching
|
|
2017
|
1111 |
C |
p. 50-55
|
article
|
| 10 |
Theoretical study of Au4 thymine, Au20 and Ag20 uracil and thymine complexes for surface enhanced Raman scattering
|
De, Himadri
|
|
2017
|
1111 |
C |
p. 1-13
|
article
|
Journal description