Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 7

Results: 19

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1007, doi. 10.1002/jcc.21122

By:

CUN-XI LIU;
ZE-RONG LI;
CHONG-WEN ZHOU;
XIANG-YUAN LI

Publication type:

Article

Theoretical study of electronic properties of organic photovoltaic materials.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1027, doi. 10.1002/jcc.21126

By:

LÓPEZ-MARTÍNEZ, ERIKA IVONNE;
RODRIGUEZ-VALDEZ, LUZ MARÍA;
FLORES-HOLGUÍN, NORMA;
MÁRQUEZ-LUCERO, ALFREDO;
GLOSSMAN-MITNIK, DANIEL

Publication type:

Article

Stability of carbon-centered radicals: Effect of functional groups on the energetics of addition of molecular oxygen.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1016, doi. 10.1002/jcc.21124

By:

WRIGHT, JAMES S.;
SHADNIA, HOOMAN;
CHEPELEV, LEONID L.

Publication type:

Article

tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1160, doi. 10.1002/jcc.21127

By:

SEELIGER, DANIEL;
DE GROOT, BERT L.

Publication type:

Article

Probing the free energy landscape of the FBP28WW domain using multiple techniques.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1059, doi. 10.1002/jcc.21128

By:

PERIOLE, XAVIER;
ALLEN, LUCY R.;
TAMIOLA, KAMIL;
MARK, ALAN E.;
PACI, EMANUELE

Publication type:

Article

Comparison of predicted native structures of Met-enkephalin based on various accessible-surface-area solvent models.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1051, doi. 10.1002/jcc.21129

By:

LIXIN ZHAN;
CHEN, JEFF Z. Y.;
WING-KI LIU

Publication type:

Article

Chemical bonding in view of electron charge density and kinetic energy density descriptors.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1093, doi. 10.1002/jcc.21135

By:

JACOBSEN, HEIKO

Publication type:

Article

A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1038, doi. 10.1002/jcc.21130

By:

SHUNZHOU WAN;
COVENEY, PETER V.

Publication type:

Article

WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1167, doi. 10.1002/jcc.21132

By:

KAVATHEKAR, RITWIK;
KHIRE, SUBODH;
Ganesh, V.;
RAHALKAR, ANUJA P.;
GADRE, SHRIDHAR R.

Publication type:

Article

CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1075, doi. 10.1002/jcc.21133

By:

DE SOUZA, MIGUEL A. F.;
VENTURA, ELIZETE;
ARAÚJO, REGIANE C. M. U;
RAMOS, MOZART N.;
MONTE, SILMAR A. DO

Publication type:

Article

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1082, doi. 10.1002/jcc.21134

By:

RODRÍGUEZ, JUAN I.;
KÖSTER, ANDREAS M.;
AYERS, PAUL W.;
SANTOS-VALLE, ANA;
VELA, ALBERTO;
MERINO, GABRIEL

Publication type:

Article

Interaction of two functional groups through the benzene ring: Theory and experiment.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1069, doi. 10.1002/jcc.21131

By:

BÖHM, STANISLAV;
Exner, Otto

Publication type:

Article

The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1128, doi. 10.1002/jcc.21140

By:

HONG-LIANG XU;
FANG-FANG WANG;
ZHI-RU LI;
BING-QIANG WANG;
DI WU;
WEI CHEN;
GUANG-TAO YU;
FENG LONG GU;
YURIKO AOKI

Publication type:

Article

Novel bi-transition metallic encapsulated naphthalene-like Si<sub>20</sub> prismatic cage: A DFT investigation.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1103, doi. 10.1002/jcc.21137

By:

JIN WANG;
JIN HUAI LIU

Publication type:

Article

The importance of aromatic-type interactions in serotonin synthesis: Protein–ligand interactions in tryptophan hydroxylase and aromatic amino acid decarboxylase.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1111, doi. 10.1002/jcc.21139

By:

HOFTO, LAURA R.;
LEE, CAROLINE E.;
CAFIERO, MAURICIO

Publication type:

Article

Conformational preferences of N-methoxycarbonyl proline dipeptide.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1116, doi. 10.1002/jcc.21136

By:

YOUNG KEE KANG;
NAM SOOK KANG

Publication type:

Article

Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1135, doi. 10.1002/jcc.21144

By:

JI-LAI LI;
CAI-YUN GENG;
YUXIANG BU;
XU-RI HUANG;
CHIA-CHUNG SUN

Publication type:

Article

Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1174, doi. 10.1002/jcc.21142

By:

JIROUŠKOVÁ, ZUZANA;
Á VAREKOVÁ, RADKA SVOBODOVÁ;
VANÊK, JAKUB;
KOČA, JAROSLAV

Publication type:

Article

Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1146, doi. 10.1002/jcc.21145

By:

CARBÓ-DORCA, RAMON;
GALLEGOS, ANA;
SÁNCHEZ, ÁNGEL J.

Publication type:

Article