Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 4
Results: 6
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 418, doi. 10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V
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Comparison of methods for deriving atomic charges from the electrostatic potential and moments.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 377, doi. 10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P
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Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 430, doi. 10.1002/(SICI)1096-987X(199803)19:4<430::AID-JCC5>3.0.CO;2-T
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Geometry optimization of molecular structures in solution by the polarizable continuum model.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 404, doi. 10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
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Monte-Carlo model for the hydrogenation of alkenes on metal catalyst.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 396, doi. 10.1002/(SICI)1096-987X(199803)19:4<396::AID-JCC2>3.0.CO;2-N
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Crystal structure predictions for acetic acid.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 459, doi. 10.1002/(SICI)1096-987X(199803)19:4<459::AID-JCC6>3.0.CO;2-R
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