Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 8

Results: 30

Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1618, doi. 10.1002/jcc.21742

By:

Hähnke, Volker;
Klenner, Alexander;
Rippmann, Friedrich;
Schneider, Gisbert

Publication type:

Article

Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1635, doi. 10.1002/jcc.21741

By:

HÄhnke, Volker;
Schneider, Gisbert

Publication type:

Article

Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: A case study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1703, doi. 10.1002/jcc.21752

By:

Courcot, Blandine;
Bridgeman, Adam J.

Publication type:

Article

Force fields for metallic clusters and nanoparticles.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1711, doi. 10.1002/jcc.21753

By:

Legenski, Nicole;
Zhou, Chenggang;
Zhang, Qingfan;
Han, Bo;
Wu, Jinping;
Chen, Liang;
Cheng, Hansong;
Forrey, Robert C.

Publication type:

Article

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1528, doi. 10.1002/jcc.21731

By:

Berski, Slawomir;
Latajka, Zdzislaw;
Gordon, Agnieszka J.

Publication type:

Article

The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devices.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1753, doi. 10.1002/jcc.21760

By:

Ding, Zongling;
Jiang, Jun;
Xing, Huaizhong;
Shu, Haibo;
Huang, Yan;
Chen, Xiaoshuang;
Lu, Wei

Publication type:

Article

Structural, electronic, bonding, and elastic properties of NH.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1734, doi. 10.1002/jcc.21757

By:

Lingam, Ch. Bheema;
Babu, K. Ramesh;
Tewari, Surya P.;
Vaitheeswaran, G.

Publication type:

Article

Vibrational spectral signatures of peptide secondary structures: N-methylation and side chain hydrogen bond in cyclosporin A.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1500, doi. 10.1002/jcc.21728

By:

Qu, Zheng-Wang;
Zhu, Hui;
May, Volkhard

Publication type:

Article

The ring current model of the pentaprismane molecule.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1599, doi. 10.1002/jcc.21739

By:

Pelloni, Stefano;
Carion, Raphaël;
Liégeois, Vincent;
Lazzeretti, Paolo

Publication type:

Article

Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs).

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1568, doi. 10.1002/jcc.21735

By:

Yakhanthip, Thanisorn;
Jungsuttiwong, Siriporn;
Namuangruk, Supawadee;
Kungwan, Nawee;
Promarak, Vinich;
Sudyoadsuk, Taweesak;
Kochpradist, Palita

Publication type:

Article

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1772, doi. 10.1002/jcc.21746

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1561, doi. 10.1002/jcc.21734

By:

Ghillemijn, Dieter;
Bultinck, Patrick;
Van Neck, Dimitri;
Ayers, Paul W.

Publication type:

Article

Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1671, doi. 10.1002/jcc.21745

By:

Chuang, Yao-Yuan;
Chen, Sheng-Min

Publication type:

Article

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1725, doi. 10.1002/jcc.21756

By:

Altarawneh, Mohammednoor;
Al-Muhtaseb, Ala'A H.;
Dlugogorski, Bogdan Z.;
Kennedy, Eric M.;
Mackie, John C.

Publication type:

Article

Fast construction of assembly trees for molecular graphs.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1589, doi. 10.1002/jcc.21738

By:

Artemova, Svetlana;
Grudinin, Sergei;
Redon, Stephane

Publication type:

Article

Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1687, doi. 10.1002/jcc.21749

By:

Liu, Hongmei;
Zhao, Zhenzhen;
Wang, Nan;
Yu, Cui;
Zhao, Jianwei

Publication type:

Article

Predicting protein folding rates using the concept of Chou's pseudo amino acid composition.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1612, doi. 10.1002/jcc.21740

By:

Guo, Jianxiu;
Rao, Nini;
Liu, Guangxiong;
Yang, Yong;
Wang, Gang

Publication type:

Article

New ab initio potential energy surfaces for both the ground (X̃.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1694, doi. 10.1002/jcc.21751

By:

Lin, Sen;
Xie, Daiqian

Publication type:

Article

Isomers and isomerization reactions of four nitro derivatives of methane.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1760, doi. 10.1002/jcc.21762

By:

Zhang, Chaoyang;
Wang, Xiaolin;
Zhou, Mingfei

Publication type:

Article

The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1550, doi. 10.1002/jcc.21733

By:

Halbert, Stéphanie;
Clavaguéra, Carine;
Bouchoux, Guy

Publication type:

Article

Specific interactions between lactose repressor protein and DNA affected by ligand binding: Ab initio molecular orbital calculations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1661, doi. 10.1002/jcc.21744

By:

Ohyama, Tatsuya;
Hayakawa, Masato;
Nishikawa, Shin;
Kurita, Noriyuki

Publication type:

Article

Modeling the electron density kernels.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1721, doi. 10.1002/jcc.21754

By:

Szarek, Paweł;
Komorowski, Ludwik

Publication type:

Article

Testing the ONIOM G2R3 model against donor-acceptor dissociation energies of group 13-15 complexes: Accuracy comparable to CCSD(T)/aug-CC-pVTZ at a fraction of the resource cost.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1493, doi. 10.1002/jcc.21725

By:

Gilbert, Thomas M.

Publication type:

Article

Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin-orbit coupling.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1577, doi. 10.1002/jcc.21737

By:

Yu, Le;
Bian, Wensheng

Publication type:

Article

Franck-Condon simulation of the photoelectron spectrum of AsCl.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1648, doi. 10.1002/jcc.21743

By:

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

Publication type:

Article

Conformational searching using a population-based incremental learning algorithm.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1541, doi. 10.1002/jcc.21732

By:

Long, Stephen M.;
Tran, Tran T.;
Adams, Peter;
Darwen, Paul;
Smythe, Mark L.

Publication type:

Article

Paths to which the nudged elastic band converges.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1769, doi. 10.1002/jcc.21748

By:

Sheppard, Daniel;
Henkelman, Graeme

Publication type:

Article

Protein side chain modeling with orientation-dependent atomic force fields derived by series expansions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1680, doi. 10.1002/jcc.21747

By:

Liang, Shide;
Zhou, Yaoqi;
Grishin, Nick;
Standley, Daron M.

Publication type:

Article

A challenging system: Free energy prediction for factor Xa.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1743, doi. 10.1002/jcc.21758

By:

Wallnoefer, Hannes G.;
Liedl, Klaus R.;
Fox, Thomas

Publication type:

Article

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1519, doi. 10.1002/jcc.21729

By:

Plumley, Joshua A.;
Dannenberg, J. J.

Publication type:

Article