Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 14

Results: 16

A systematic quantum chemical investigation of the C&bond;H bond activation in methane by gas phase vanadium oxide cation VO<sup>+</sup>.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2252, doi. 10.1002/jcc.20584

By:

Pykavy, Mikhail;
Van Wüllen, Christoph

Publication type:

Article

Substitution effect on the geometry and electronic structure of the ferrocene.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2260, doi. 10.1002/jcc.20629

By:

Zhang, Guiling;
Zhang, Hui;
Sun, Miao;
Liu, Yanhong;
Pang, Xiaohong;
Yu, Xiaoyang;
Liu, Bo;
Li, Zesheng

Publication type:

Article

A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2275, doi. 10.1002/jcc.20709

By:

Piacenza, M.;
Hyla-Kryspin, I.;
Grimme, S.

Publication type:

Article

An object-oriented library for computational protein design.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2378, doi. 10.1002/jcc.20727

By:

Chowdry, Arnab B.;
Reynolds, Kimberly A.;
Hanes, Melinda S.;
Voorhies, Mark;
Pokala, Navin;
Handel, Tracy M.

Publication type:

Article

Theoretical study on the low-lying electronic states of NiH and NiAt.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2286, doi. 10.1002/jcc.20742

By:

Zou, Wenli;
Liu, Wenjian

Publication type:

Article

Structure and bonding of Ag(I)–DNA base complexes and Ag(I)–adenine–cytosine mispairs: An ab Initio study.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2299, doi. 10.1002/jcc.20743

By:

Schreiber, Marko;
González, Leticia

Publication type:

Article

Prediction of refractive index of vinyl polymers by using density functional theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2336, doi. 10.1002/jcc.20752

By:

Yu, Xinliang;
Yi, Bing;
Wang, Xueye

Publication type:

Article

Chemical interpretation of molecular electron density distributions.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2317, doi. 10.1002/jcc.20747

By:

Henn, Julian;
Leusser, Dirk;
Stalke, Dietmar

Publication type:

Article

An extended dead-end elimination algorithm to determine gap-free lists of low energy states.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2325, doi. 10.1002/jcc.20749

By:

Kloppmann, Edda;
Ullmann, G. Matthias;
Becker, Torsten

Publication type:

Article

WATGEN: An algorithm for modeling water networks at protein–protein interfaces.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2241, doi. 10.1002/jcc.20751

By:

Bui, Huynh-Hoa;
Schiewe, Alexandra J.;
Haworth, Ian S.

Publication type:

Article

New invariant of DNA sequence based on 3DD-curves and its application on phylogeny.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2342, doi. 10.1002/jcc.20760

By:

Zhang, Xizhen;
Luo, Jiawei;
Yang, Li

Publication type:

Article

Efficient algorithm for “on-the-fly” error analysis of local or distributed serially correlated data.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2309, doi. 10.1002/jcc.20746

By:

Kent IV, David R.;
Muller, Richard P.;
Anderson, Amos G.;
Goddard III, William A.;
Feldmann, Michael T.

Publication type:

Article

Model transition states for methane diazonium ion methylation of guanine runs in oligomeric DNA.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2352, doi. 10.1002/jcc.20754

By:

Ekanayake, Kaushalya S.;
Lebreton, Pierre R.

Publication type:

Article

Windock: Structure-based drug discovery on windows-based PCs.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2347, doi. 10.1002/jcc.20756

By:

Hu, Zengjian;
Southerland, William

Publication type:

Article

Variation of spectral, structural, and vibrational properties within the intrinsically fluorescent proteins family: A density functional study.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 14, p. 2366

By:

Nifosí, Riccardo;
Amat, Pietro;
Tozzini, Valentina

Publication type:

Article

Why does electron sharing lead to covalent bonding? A variational analysis.

Published in:

2007

By:

Ruedenberg, Klaus;
Schmidt, Michael W.

Publication type:

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