Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 8

Results: 13

Molecular symmetry and ab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 971, doi. 10.1002/(SICI)1096-987X(199706)18:8<971::AID-JCC1>3.0.CO;2-N

By:

Cao, Xiaoping;
Wang, Yan

Publication type:

Article

Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Ar n case.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1011, doi. 10.1002/(SICI)1096-987X(199706)18:8<1011::AID-JCC5>3.0.CO;2-W

By:

Papadakis, J.;
Fanourgakis, G. S.;
Farantos, S. C.;
Founargiotakis, M.

Publication type:

Article

Conformational energies calculated by the molecular mechanics program CHARMm.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1056, doi. 10.1002/(SICI)1096-987X(199706)18:8<1056::AID-JCC9>3.0.CO;2-S

By:

Nicklaus, Marc C.

Publication type:

Article

Energy minimization of mixed argon-xenon microclusters using a genetic algorithm.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1096, doi. 10.1002/(SICI)1096-987X(199706)18:8<1096::AID-JCC13>3.0.CO;2-B

By:

Pullan, W. J.

Publication type:

Article

Application of inverse iteration to 2-dimensional master equations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1004, doi. 10.1002/(SICI)1096-987X(199706)18:8<1004::AID-JCC4>3.0.CO;2-X

By:

Robertson, Struan H.;
Pilling, Michael J.;
Gates, Kevin E.;
Smith, Sean C.

Publication type:

Article

Internal coordinate modeling of DNA: Force field comparisons.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1043, doi. 10.1002/(SICI)1096-987X(199706)18:8<1043::AID-JCC8>3.0.CO;2-T

By:

Flatters, Delphine;
Zakrzewska, Krystyna;
Lavery, Richard

Publication type:

Article

Constrained optimization in delocalized internal coordinates.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1079, doi. 10.1002/(SICI)1096-987X(199706)18:8<1079::AID-JCC12>3.0.CO;2-8

By:

Baker, Jon

Publication type:

Article

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 992, doi. 10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L

By:

Anglada, Josep Maria;
Bofill, Josep Maria

Publication type:

Article

Fast clustering of equivalent structures in crystal structure prediction.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1036, doi. 10.1002/(SICI)1096-987X(199706)18:8<1036::AID-JCC7>3.0.CO;2-U

By:

Van Eijck, Bouke P.;
Kroon, Jan

Publication type:

Article

An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1072, doi. 10.1002/(SICI)1096-987X(199706)18:8<1072::AID-JCC11>3.0.CO;2-F

By:

Augspurger, Joseph D.;
Scheraga, Harold A.

Publication type:

Article

Suitability of density functional methods for calculation of electrostatic properties.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 980, doi. 10.1002/(SICI)1096-987X(199706)18:8<980::AID-JCC2>3.0.CO;2-M

By:

Soliva, Robert;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)3]+ and Radical Dication [C(SH)3]⋅,2+.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1023, doi. 10.1002/(SICI)1096-987X(199706)18:8<1023::AID-JCC6>3.0.CO;2-V

By:

Glaser, Rainer;
Chen, Grace Shiahuy;
Grützmacher, Hansjörg

Publication type:

Article

Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 1061, doi. 10.1002/(SICI)1096-987X(199706)18:8<1061::AID-JCC10>3.0.CO;2-G

By:

Gao, Jiali

Publication type:

Article

Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 8

Molecular symmetry and ab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals.

Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg<sup>+</sup>Ar<sub> n</sub> case.

Conformational energies calculated by the molecular mechanics program CHARMm.

Energy minimization of mixed argon-xenon microclusters using a genetic algorithm.

Application of inverse iteration to 2-dimensional master equations.

Internal coordinate modeling of DNA: Force field comparisons.

Constrained optimization in delocalized internal coordinates.

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.

Fast clustering of equivalent structures in crystal structure prediction.

An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation.

Suitability of density functional methods for calculation of electrostatic properties.

Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)<sub>3</sub>]<sup>+</sup> and Radical Dication [C(SH)<sub>3</sub>]<sup>⋅,2+</sup>.

Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model.