Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 11

Results: 15

Modeling hydrogen evolution from the Fe4S4 and Fe8S9X (X = N, C) clusters. Can a Fe&bond;S high-spin cluster serve as a surrogate for the FeMo cofactor?

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1796, doi. 10.1002/jcc.20636

By:

McKee, Michael L.

Publication type:

Article

DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1817, doi. 10.1002/jcc.20683

By:

Maul, R.;
Ortmann, F.;
Preuss, M.;
Hannewald, K.;
Bechstedt, F.

Publication type:

Article

Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+).

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1790, doi. 10.1002/jcc.20623

By:

Jiande Gu;
Jing Wang;
Leszczynski, Jerzy

Publication type:

Article

A new computer program for QSAR-analysis: ARTE-QSAR.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1924, doi. 10.1002/jcc.20664

By:

Van Damme, Sofie;
Bultnick, Patrick

Publication type:

Article

Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1834, doi. 10.1002/jcc.20688

By:

Quapp, Wolfgang

Publication type:

Article

Inductive effects in radicals calculated from DFT energies; substituted bicyclo[2.2.2]octan-1-yloxy radicals.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1783, doi. 10.1002/jcc.20694

By:

Böhm, Stanislav;
Exner, Otto

Publication type:

Article

Vertical excitation energies for ribose and deoxyribose nucleosides.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1776, doi. 10.1002/jcc.20699

By:

So, Remmick;
Alavi, Saman

Publication type:

Article

Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1809, doi. 10.1002/jcc.20705

By:

Yao-Yuan Chuang

Publication type:

Article

Equivalent potential of water molecules for electronic structure of glutamic acid.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1848, doi. 10.1002/jcc.20711

By:

Tian Zhang;
Haoping Zheng;
Shu Yan

Publication type:

Article

Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determination.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1858, doi. 10.1002/jcc.20712

By:

Rathinavelan, Thenmalarchelvi;
Wonpil Im

Publication type:

Article

Quantum correction to the pair distribution function.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1865, doi. 10.1002/jcc.20713

By:

Levashov, V. A.;
Billinge, S. J. L.;
Thorpe, M. F.

Publication type:

Article

Growth format, electronic architecture, magnetic, and optical properties of aromatic cyclo-Cu3Au3 homotops.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1893, doi. 10.1002/jcc.20715

By:

Tsipis, Constantinos A.;
Depastas, Ioannis G.;
Kefalidis, Christos E.

Publication type:

Article

Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surface.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1883, doi. 10.1002/jcc.20716

By:

Sun, Yu;
Dominy, Brian N.;
Latour, Robert A.

Publication type:

Article

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1909, doi. 10.1002/jcc.20730

By:

Cruz-Monteagudo, Maykel;
González-Díaz, Humberto;
Agüero-Chapín, Guillermín;
Santana, Lourdes;
Borges, Fernanda;
Domíguez, Elena Rosa;
Podda, Gianni;
Uriarte, Eugenio

Publication type:

Article

Letter from the Editors.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1775, doi. 10.1002/jcc.20791

By:

Brooks III, Charles L.;
Frenking, Gernot;
Sakaki, Shigeyoshi

Publication type:

Article

Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 11

Modeling hydrogen evolution from the Fe<sub>4</sub>S<sub>4</sub> and Fe<sub>8</sub>S<sub>9</sub>X (X = N, C) clusters. Can a Fe&bond;S high-spin cluster serve as a surrogate for the FeMo cofactor?

DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.

Iso-guanine quintet complexes coordinated by mono valent cations (Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>).

A new computer program for QSAR-analysis: ARTE-QSAR.

Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.

Inductive effects in radicals calculated from DFT energies; substituted bicyclo[2.2.2]octan-1-yloxy radicals.

Vertical excitation energies for ribose and deoxyribose nucleosides.

Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling.

Equivalent potential of water molecules for electronic structure of glutamic acid.

Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determination.

Quantum correction to the pair distribution function.

Growth format, electronic architecture, magnetic, and optical properties of aromatic cyclo-Cu<sub>3</sub>Au<sub>3</sub> homotops.

Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surface.

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.

Letter from the Editors.