Volume 1043

Computational and Theoretical Chemistry

Volume 1043

1

Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate diester cleavage in aqueous solution

Ferreira, Dalva E.C., Boldt, Isabel S., De Almeida, Wagner B., Rocha, Willian R., Nome, Faruk

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.63 MB

english, 2014

2

Computational study of possible complexes of caffeine and adenosine with adenosine receptor fragments

Poltev, Valeri, Rodriguez, Efren, Deriabina, Alexandra, Gonzalez, Eduardo, Polteva, Nina

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

3

TABS: A database of molecular structures

Blair, Shamus A., Thakkar, Ajit J.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 386 KB

english, 2014

4

A theoretical study of structural and electronic properties of alkaline-earth fluoride clusters

Pandey, Ratnesh K., Waters, Kevin, Nigam, Sandeep, He, Haiying, Pingale, Subhash S., Pandey, Avinash C., Pandey, Ravindra

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

5

Possibility of distinguishing DNA bases and of tracking the keto–enol tautomerism by using high-order harmonic generation

Hoang, Van-Hung, Le, Cam-Tu, Nguyen, Ngoc-Ty, Le, Van-Hoang

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

6

Electron transport across π-stacked oligophenyls system: A density functional theory approach

He, Yuanyuan, Zhang, Jinjiang, Liu, Hongmei, Zhao, Jianwei

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.68 MB

english, 2014

7

A computational study on the mechanism and the transition states of the cyclization of 1-trifluoromethyl-1,3-dicarbonyl compounds with azides to form 1,2,3-triazoles

Ghadari, Rahim, Zahedi, Mansour

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 956 KB

english, 2014

8

DFT study of potential energy surfaces and conical intersection structures of Rhenium(I) tricarbonyl diimine complexes

Baranovskii, V.I., Maltsev, D.A.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.22 MB

english, 2014

9

Interaction between glyphosate and mitochondrial succinate dehydrogenase

Ugarte, Ricardo

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

10

Quantum chemical studies of M(BH4)n and M(AlH4)n, M=Li and Na

Kawasaki, Yumie, Ishibashi, Chiaki, Iwata, Suehiro, Matsuzawa, Hidenori

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.86 MB

english, 2014

11

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 22 KB

english, 2014