Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 11

Results: 16

SwissParam: A fast force field generation tool for small organic molecules.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2359, doi. 10.1002/jcc.21816

By:

Zoete, Vincent;
Cuendet, Michel A.;
Grosdidier, Aurélien;
Michielin, Olivier

Publication type:

Article

Application of a ligand-based theoretical approach to derive conversion paths and ligand conformations in CYP11B2-mediated aldosterone formation.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2441, doi. 10.1002/jcc.21827

By:

Roumen, Luc;
Van Hoof, Bram;
Pieterse, Koen;
Hilbers, Peter A.J.;
Custers, Erica M.G.;
Plate, Ralf;
De Gooyer, Marcel;
Beugels, Ilona P.E.;
Emmen, Judith M.A.;
Leysen, Dirk;
Smits, Jos F.M.;
Ottenheijm, Harry C.J.;
Hermans, J.J. Rob

Publication type:

Article

Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2339, doi. 10.1002/jcc.21811

By:

Laury, Marie L.;
Boesch, Scott E.;
Haken, Ian;
Sinha, Pankaj;
Wheeler, Ralph A.;
Wilson, Angela K.

Publication type:

Article

He.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2404, doi. 10.1002/jcc.21822

By:

Vikas

Publication type:

Article

The structure, properties, and nature of HArF-HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2432, doi. 10.1002/jcc.21826

By:

Li, Qing-Zhong;
Zhao, Jun-Ling;
Jing, Bo;
Li, Ran;
Li, Wen-Zuo;
Cheng, Jian-Bo

Publication type:

Article

On the applicability of cluster models to study the chemical reactivity of carbon nanotubes.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2397, doi. 10.1002/jcc.21821

By:

Denis, Pablo A.;
Iribarne, Federico

Publication type:

Article

Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2479, doi. 10.1002/jcc.21832

By:

Farrokhpour, Hossein;
Fathi, Fariman

Publication type:

Article

The MP2-F12 method in the T.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2492, doi. 10.1002/jcc.21825

By:

Bachorz, Rafał A.;
Bischoff, Florian A.;
Glöß, Andreas;
Hättig, Christof;
Höfener, Sebastian;
Klopper, Wim;
Tew, David P.

Publication type:

Article

Avoiding the van der Waals endpoint problem using serial atomic insertion.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2449, doi. 10.1002/jcc.21829

By:

Boresch, Stefan;
Bruckner, Stefan

Publication type:

Article

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2386, doi. 10.1002/jcc.21820

By:

Roy, Partha Pratim;
Kovarich, Simona;
Gramatica, Paola

Publication type:

Article

Giant magnetic moment of the core-shell Co.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2474, doi. 10.1002/jcc.21831

By:

Jing, Qun;
Cao, Hai-Bin;
Ge, Gui-Xian;
Wang, Yuan Xu;
Yan, Hong-Xia;
Zhang, Zi-Ying;
Liu, Yun-Hu

Publication type:

Article

Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2348, doi. 10.1002/jcc.21813

By:

Wang, Yuhang;
Wallace, Jason A.;
Koenig, Peter H.;
Shen, Jana K.

Publication type:

Article

A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2422, doi. 10.1002/jcc.21824

By:

Foroutan-Nejad, Cina;
Shahbazian, Shant;
Feixas, Ferran;
Rashidi-Ranjbar, Parviz;
Solà, Miquel

Publication type:

Article

A versatile method for systematic conformational searches: Application to CheY.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2369, doi. 10.1002/jcc.21817

By:

Petrella, Robert J.

Publication type:

Article

Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2459, doi. 10.1002/jcc.21830

By:

Larin, Alexander V.

Publication type:

Article

Computer simulation of trifluoromethane properties with ab initio force field.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2414, doi. 10.1002/jcc.21823

By:

Chung, Yi-Hsing;
Li, Arvin Huang-Te;
Chao, Sheng D.

Publication type:

Article