Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 4
Results: 12
Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 449, doi. 10.1002/(SICI)1096-987X(199703)18:4<449::AID-JCC1>3.0.CO;2-T
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Molecular dynamics for very large systems on massively parallel computers: The MPSim program.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 501, doi. 10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X
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A new approach to global minimization.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 594, doi. 10.1002/(SICI)1096-987X(199703)18:4<594::AID-JCC12>3.0.CO;2-G
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Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 562, doi. 10.1002/(SICI)1096-987X(199703)18:4<562::AID-JCC9>3.0.CO;2-R
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Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 489, doi. 10.1002/(SICI)1096-987X(199703)18:4<489::AID-JCC4>3.0.CO;2-P
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Resonance revisited: A consideration of the calculation of cyclic conjugation energies.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 584, doi. 10.1002/(SICI)1096-987X(199703)18:4<584::AID-JCC11>3.0.CO;2-G
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Parallel MP2-energy evaluation: Simulated shared memory approach on distributed memory parallel machines.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 552, doi. 10.1002/(SICI)1096-987X(199703)18:4<552::AID-JCC8>3.0.CO;2-S
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Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 478, doi. 10.1002/(SICI)1096-987X(199703)18:4<478::AID-JCC3>3.0.CO;2-Q
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A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 569, doi. 10.1002/(SICI)1096-987X(199703)18:4<569::AID-JCC10>3.0.CO;2-B
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Empirical force field and ab initio calculations on allyl cations.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 533, doi. 10.1002/(SICI)1096-987X(199703)18:4<533::AID-JCC7>3.0.CO;2-U
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Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 463, doi. 10.1002/(SICI)1096-987X(199703)18:4<463::AID-JCC2>3.0.CO;2-R
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Building molecular charge distributions from fragments: Application to HIV-1 protease inhibitors.
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- Journal of Computational Chemistry, 1997, v. 18, n. 4, p. 522, doi. 10.1002/(SICI)1096-987X(199703)18:4<522::AID-JCC6>3.0.CO;2-V
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