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Volume 31; Issue 3

Journal of Computational Chemistry

Volume 31; Issue 3

1

A theoretical study of topomerization of imine systems: Inversion, rotation or mixed mechanisms?

Jesús Gálvez, Antonio Guirado

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 187 KB

english, 2010

2

Experimental and theoretical study of the polarized infrared spectra of the hydrogen bond in 3-thiophenic acid crystal

Rekik Najeh, Ghalla Houcine, Henryk T. Flakus, Magdalena Jablonska, Oujia Brahim

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 591 KB

english, 2010

3

High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl

Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee, John M. Dyke

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 387 KB

english, 2010

4

A simple representation of energy matrix elements in terms of symmetry-invariant bases

Peng Cui, Jian Wu, Guiqing Zhang, Russell J. Boyd

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 136 KB

english, 2010

5

Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations

Mohamad Akbar Ali, B. Rajakumar

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 325 KB

english, 2010

6

Fourier transform convolution integrals applied to generalized Born molecular volume

Thierry Schüpbach, Vincent Zoete, Brice Tsakam-Sotché, Olivier Michielin

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 607 KB

english, 2010

7

Relativistic correlating basis sets for 57La and 89Ac

Masahiro Sekiya, Takeshi Noro, Toshikatsu Koga, Shiro L. Saito

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 62 KB

english, 2010

8

On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study

Yue-Meng Ji, Fenglei Cao, Hui Gao, Xiangzhi Li, Cunyuan Zhao, Chengyong Su, Jing-Yao Liu, Ze-Sheng Li

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 165 KB

english, 2010

9

Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study

Yong Zhang, Wenhua Xu, Qiming Sun, Wenli Zou, Wenjian Liu

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 234 KB

english, 2010

10

The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: Methodology and applications

Pieter M. S. Hendrickx, Francisco Corzana, Stefaan Depraetere, Dirk A. Tourwé, Koen Augustyns, José C. Martins

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 618 KB

english, 2010

11

Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules

Angelika Baranowska, Andrzej J. Sadlej

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 104 KB

english, 2010

12

Transition state theory with Tsallis statistics

Wolfgang Quapp, Alraune Zech

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 229 KB

english, 2010

13

Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators

Feng Fan, Jiagao Cheng, Zhong Li, Xiaoyong Xu, Xuhong Qian

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 120 KB

english, 2010

14

A new strategy of outlier detection for QSAR/QSPR

Dong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, Hong-Dong Li, Xian Chen

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 420 KB

english, 2010

15

CANADA: Designing nucleic acid sequences for nanobiotechnology applications

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 275 KB

english, 2010

16

How hot? Systematic convergence of the replica exchange method using multiple reservoirs

Jory Z. Ruscio, Nicolas L. Fawzi, Teresa Head-Gordon

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 288 KB

english, 2010

17

A combinatorial study of inverse Heusler alloys by first-principles computational methods

Michael Gilleßen, Richard Dronskowski

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 313 KB

english, 2010

18

Aten—An application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules

T. G. A. Youngs

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 375 KB

english, 2010

19

DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: Geometries, electronic structures, absorption, and phosphorescence properties

Tao Liu, Bao-Hui Xia, Qing-Chuan Zheng, Xin Zhou, Qing-Jiang Pan, Hong-Xing Zhang

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 328 KB

english, 2010

20

Chloride ion conduction without water coordination in the pore of ClC protein

Youn Jo Ko, Won Ho Jo

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2010