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.
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- 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
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Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg<sup>+</sup>Ar<sub> n</sub> case.
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- 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
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Conformational energies calculated by the molecular mechanics program CHARMm.
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- 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
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Energy minimization of mixed argon-xenon microclusters using a genetic algorithm.
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- 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
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Application of inverse iteration to 2-dimensional master equations.
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- 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
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Internal coordinate modeling of DNA: Force field comparisons.
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- 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
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Constrained optimization in delocalized internal coordinates.
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- 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
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Fast clustering of equivalent structures in crystal structure prediction.
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- 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
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Suitability of density functional methods for calculation of electrostatic properties.
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- 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
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An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation.
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- 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
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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>.
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- 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
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A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.
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- 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
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Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model.
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- 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
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