Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 5

Results: 14

Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 984, doi. 10.1002/jcc.20549

By:

Inaba, Toru;
Sato, Fumitoshi

Publication type:

Article

A new outer boundary formulation and energy corrections for the nonlinear Poisson–Boltzmann equation.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 909, doi. 10.1002/jcc.20565

By:

Boschitsch, Alexander H.;
Fenley, Marcia O.

Publication type:

Article

Improved grid-based algorithm for Bader charge allocation.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 899, doi. 10.1002/jcc.20575

By:

Sanville, Edward;
Kenny, Steven D.;
Smith, Roger;
Henkelman, Graeme

Publication type:

Article

Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 938, doi. 10.1002/jcc.20586

By:

Roux, Celine;
Gresh, Nohad;
Perera, Lalith E.;
Piquemal, Jean-Philip;
Salmon, Laurent

Publication type:

Article

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 839, doi. 10.1002/jcc.20604

By:

Distasio Jr., Robert A.;
Steele, Ryan P.;
Young Min Rhee;
Yihan Shao;
Head-Gordon, Martin

Publication type:

Article

A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 877, doi. 10.1002/jcc.20594

By:

Siegert, Martin R.;
Heuchel, Matthias;
Hofmann, Dieter

Publication type:

Article

An ant algorithm for the conformational analysis of flexible molecules.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 890, doi. 10.1002/jcc.20595

By:

Daeyaert, Frits;
De Jonge, Marc;
Koymans, Luc;
Vinkers, Maarten

Publication type:

Article

Theoretical study on the methyl radical with chlorinated methyl radicals CH3-nCln (n = 1, 2, 3) and CCl2.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 865, doi. 10.1002/jcc.20613

By:

Jian Wang;
Yi-Hong Ding;
Shao-Wen Zhang;
Chia-Chung Sun

Publication type:

Article

Electric field effects on the performance of a candidate multipole molecular switch: A quantum computational study.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 922, doi. 10.1002/jcc.20606

By:

Sabzyan, Hassan;
Farmanzadeh, Davood

Publication type:

Article

New insights on the bridge carbon–carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 857, doi. 10.1002/jcc.20615

By:

Polo, Victor;
Andres, Juan;
Silvi, Bernard

Publication type:

Article

Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 932, doi. 10.1002/jcc.20617

By:

Mutyala, Ravichandra;
Reddy, R. N.;
Sumakanth, M.;
Reddanna, P.;
Reddy, M. Rami

Publication type:

Article

Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 975, doi. 10.1002/jcc.20665

By:

Yue-Meng Ji;
Xiao-Lei Zhao;
Ze-Sheng Li;
Jing-Yao Liu

Publication type:

Article

Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 967, doi. 10.1002/jcc.20670

By:

Fan, W. J.;
Zhang, R. Q.;
Liu, Shubin

Publication type:

Article

On the molecular electron structure of three phosphinine-containing macrocycles.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 958, doi. 10.1002/jcc.20679

By:

Ferro, V. R.;
López, R.;
Omar, S.;
García De La Vega, J. M.

Publication type:

Article

Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 5

Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules.

A new outer boundary formulation and energy corrections for the nonlinear Poisson–Boltzmann equation.

Improved grid-based algorithm for Bader charge allocation.

Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.

A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers.

An ant algorithm for the conformational analysis of flexible molecules.

Theoretical study on the methyl radical with chlorinated methyl radicals CH<sub>3-n</sub>Cl<sub>n</sub> (n = 1, 2, 3) and CCl<sub>2</sub>.

Electric field effects on the performance of a candidate multipole molecular switch: A quantum computational study.

New insights on the bridge carbon–carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function.

Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method.

Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH<sub>3</sub>CF<sub>2</sub>Cl and CH<sub>3</sub>CFCl<sub>2</sub>: A dual level direct dynamics study.

Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory.

On the molecular electron structure of three phosphinine-containing macrocycles.