Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 5
Results: 14
Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 503, doi. 10.1002/jcc.540140502
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Computer generation of Hadamard matrices.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 603, doi. 10.1002/jcc.540140513
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Substrate specificity of cytochrome P450cam for L- and D- norcamphor as studied by molecular dynamics simulations.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 541, doi. 10.1002/jcc.540140506
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Masthead.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. fmi, doi. 10.1002/jcc.540140501
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- Article
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 587, doi. 10.1002/jcc.540140512
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Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 530, doi. 10.1002/jcc.540140505
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Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 566, doi. 10.1002/jcc.540140509
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FORTRAN routine to compute Born-Oppenheimer potential energy curves directly from spectroscopic data.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 579, doi. 10.1002/jcc.540140511
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Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 522, doi. 10.1002/jcc.540140504
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Loop closure via bond scaling and relaxation.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 556, doi. 10.1002/jcc.540140508
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Conformational analysis of 2,3,6,7-tetrahydroazepines with implications for D<sub>1</sub>-selective benzazepines.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 571, doi. 10.1002/jcc.540140510
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Minimization of empirical energy functions in proteins including hydrophobic surface area effects.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 510, doi. 10.1002/jcc.540140503
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Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3-benzazepines for the D<sub>1</sub>receptor.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 620, doi. 10.1002/jcc.540140514
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Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. III. Orthogonal bonded functions.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 549, doi. 10.1002/jcc.540140507
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- Article