Volume 985; Issue none

Computational and Theoretical Chemistry

Volume 985; Issue none

1

Kinetic study of the formation of triphenylene from the condensation of C12H10 + C6H5

Shaozhuan Xiong, Jun Li, Jingbo Wang, Zerong Li, Xiangyuan Li

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 576 KB

english, 2012

2

Could 2,6-bis((E)-2-(furan-2-yl)vinyl)-1-methylpyridinium iodide and analog compounds intercalate DNA? A first principle prediction based on structural and electronic properties

Cosimo G. Fortuna, Giuseppe Forte, Valeria Pittalà, Alessandro Giuffrida, Giuseppe Consiglio

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 920 KB

english, 2012

3

A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin

K. Senthil kumar, R. Kumaresan

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 580 KB

english, 2012

4

A QTAIM analysis of Cl,O bonds

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 650 KB

english, 2012

5

Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline

Ibrahem Altarawneh, Khaled Altarawneh, Ala’a H. Al-Muhtaseb, Saleh Alrawadieh, Mohammednoor Altarawneh

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 536 KB

english, 2012

6

The proton transfer and hydrogen bonding complexes of (2-hydroxyethyl)amines with acids: A theoretical study

N.N. Chipanina, T.N. Aksamentova, S.N. Adamovich, A.I. Albanov, A.N. Mirskova, R.G. Mirskov, M.G. Voronkov

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

7

Electronic structure of endohedral fullerenes An@C28 (An = Th – Md)

Mikhail V. Ryzhkov, Alexander L. Ivanovskii, Bernard Delley

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 538 KB

english, 2012

8

Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

Costantino Zazza, Giordano Mancini, Giuseppe Brancato, Nico Sanna, Vincenzo Barone

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 836 KB

english, 2012

9

Beyond conventional N-heterocyclic silylenes: A density functional approach toward structural features and catalytic applications

M.R. Momeni, F.A. Shakib

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 635 KB

english, 2012

10

Theoretical study on the mechanism of the HO2 plus NH2 reaction

Tiancheng Xiang, Hongyan Si, Peilin Han, Yang Ruan

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 748 KB

english, 2012

11

Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push–pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods

Emildo Marcano, Emilio Squitieri, Juan Murgich, Humberto Soscún

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 490 KB

english, 2012

12

Effect of halogen substituents on C–N bond strength in nitromethane

Grigorii M. Khrapkovskii, Alexander G. Shamov, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Ilia V. Aristov

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 705 KB

english, 2012

13

Electronic structures and spectral properties of rhenium(I) tricarbonyl diimine complexes with phosphine ligands: DFT/TDDFT theoretical investigations

Feng Zhao, Jie-xiu Wang, Wen-qu Liu, Yi-bo Wang

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 882 KB

english, 2012

14

Activation of Si–H bonds by stable singlet carbenes? A density functional theory study on the reaction pathways

Ran Fang, Lizi Yang

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 489 KB

english, 2012

15

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 23 KB

english, 2012