Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 3

Results: 16

Theoretical understanding on the v1-SO<STACK>42-</STACK> band perturbed by the formation of magnesium sulfate ion pairs.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 493, doi. 10.1002/jcc.21077

By:

Hao Zhang;
Yun-Hong Zhang;
Feng Wang

Publication type:

Article

Molecular dynamics/order parameter extrapolation for bionanosystem simulations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 423, doi. 10.1002/jcc.21071

By:

Yinglong Miao;
Ortoleva, Peter J.

Publication type:

Article

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 366, doi. 10.1002/jcc.21062

By:

Cacelli, Ivo;
Lami, Carlo Federico;
Prampolini, Giacomo

Publication type:

Article

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2-.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 337, doi. 10.1002/jcc.21059

By:

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

Publication type:

Article

Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 346, doi. 10.1002/jcc.21060

By:

Buša, Ján;
Hayryan, Shura;
Chin-Kun Hu;
Skřivánek, Jaroslav;
Ming-Chya Wu

Publication type:

Article

Does α-effect exist in E2 reactions? A G2(+) investigation.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 358, doi. 10.1002/jcc.21061

By:

Ren, Yi;
Yamataka, Hiroshi

Publication type:

Article

Møller–Plesset perturbation energies and distances for HeC20 extrapolated to the complete basis set limit.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 379, doi. 10.1002/jcc.21063

By:

Varandas, A. J. C.

Publication type:

Article

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil—The reaction force perspective.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 389, doi. 10.1002/jcc.21064

By:

Lamsabhi, Al Mokhtar;
Mó, Otilia;
Gutiérrez-Oliva, Soledad;
Pérez, Patricia;
Toro-Labbé, Alejandro;
Yáñez, Manuel

Publication type:

Article

An efficient algorithm for energy gradients and orbital optimization in valence bond theory.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 399, doi. 10.1002/jcc.21065

By:

Lingchun Song;
Jinshuai Song;
Yirong Mo;
Wei Wu

Publication type:

Article

Site specificity of the αC&bond;H bond dissociation energy for a naturally occurring β-hairpin peptide—An ab initio study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 407, doi. 10.1002/jcc.21066

By:

Wan-Chun Cheng;
Soonmin Jang;
Chen-Chang Wu;
Ren-Jie Lin;
Hsiu-Feng Lu;
Feng-Yin Li

Publication type:

Article

Modeling high pressure reactivity in unsaturated systems: Application to dimethylacetylene.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 415, doi. 10.1002/jcc.21068

By:

Mediavilla, C.;
Tortajada, J.;
Baonza, V. G.

Publication type:

Article

Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 438, doi. 10.1002/jcc.21072

By:

Li-Qin Xue;
Xian-Yong Pang;
Gui-Chang Wang

Publication type:

Article

Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 447, doi. 10.1002/jcc.21073

By:

Goette, Maik;
Grubmüller, Helmut

Publication type:

Article

Intruder states in multireference perturbation theory: The ground state of manganese dimer.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 468, doi. 10.1002/jcc.21074

By:

Camacho, Cristopher;
Witek, Henryk A.;
Yamamoto, Shigeyoshi

Publication type:

Article

Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 479, doi. 10.1002/jcc.21076

By:

Frickenhaus, Stephan;
Kannan, Srinivasaraghavan;
Zacharias, Martin

Publication type:

Article

A molecular mechanics force field for lignin.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 457, doi. 10.1002/jcc.21075

By:

Petridis, Loukas;
Smith, Jeremy C.

Publication type:

Article

Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 3

Theoretical understanding on the v<sub>1</sub>-SO<STACK><sub>4</sub><sup>2-</sup></STACK> band perturbed by the formation of magnesium sulfate ion pairs.

Molecular dynamics/order parameter extrapolation for bionanosystem simulations.

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases.

A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO<sub>2</sub><sup>-</sup>.

Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes.

Does α-effect exist in E2 reactions? A G2(+) investigation.

Møller–Plesset perturbation energies and distances for HeC<sub>20</sub> extrapolated to the complete basis set limit.

The mechanism of double proton transfer in dimers of uracil and 2-thiouracil—The reaction force perspective.

An efficient algorithm for energy gradients and orbital optimization in valence bond theory.

Site specificity of the <sup>α</sup>C&bond;H bond dissociation energy for a naturally occurring β-hairpin peptide—An ab initio study.

Modeling high pressure reactivity in unsaturated systems: Application to dimethylacetylene.

Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study.

Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes.

Intruder states in multireference perturbation theory: The ground state of manganese dimer.

Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.

A molecular mechanics force field for lignin.