Volume 1111

Computational and Theoretical Chemistry

Volume 1111

1

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, Chen, Yang, Huang, Can, Diao, Mengxue, Zhou, Yan

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

2

Theoretical study of Au 4 thymine, Au 20 and Ag 20 uracil and thymine complexes for surface enhanced Raman scattering

De, Himadri, Paul, Ankan, Datta, Ayan

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

3

A tabu-search based strategy for modeling molecular aggregates and binary reactions

Nandi, Surajit, McAnanama-Brereton, Suzanne R., Waller, Mark P., Anoop, Anakuthil

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 2.01 MB

english, 2017

4

Ab initio study of AlBu i 3 self-association

Pankratyev, Evgeniy Yu.

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.03 MB

english, 2017

5

Multi-reference perturbation theory study on the CsYb molecule including the spin-orbit coupling

Meniailava, Darya N., Shundalau, Maksim B.

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 685 KB

english, 2017

6

The low-lying doublet electronic excited states of TiO 2 − : A symmetry adapted cluster–configuration interaction (SAC-CI) study

Chou, Yung-Ching

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 573 KB

english, 2017

7

Electronic, optical and magnetic properties of Co, Fe and Ni doped (ZnX) 6 ; (X = O, S & Se) quantum dots – A DFT study

Gopalakrishnan, Sankarasubramanian, Kolandaivel, Ponmalai

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 2.43 MB

english, 2017

8

QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions

Firme, Caio L., Monteiro, Norberto K.V., Silva, Sérgio R.B.

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.78 MB

english, 2017

9

Hydrogenated boron nitride monolayer functionalization: A density functional theory study

Ponce-Pérez, R., Cocoletzi, Gregorio H.

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.37 MB

english, 2017

10

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 22 KB

english, 2017