Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 15
Results: 14
Determination of atomic valence indices from population analyses at correlated level.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1902
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New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1891
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Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1864
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Molecular integrals over the gauge-including atomic orbitals. II. The BreitPauli interaction.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1874
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Theoretical studies for structures and energetics of Rg<sub>n</sub>—N<sub>2</sub>O (Rg=He, Ne, Ar) clusters.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1839
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Molecular caps for full quantum mechanical computation of peptidewater interaction energy.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1846
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Adsorption of organic substances on broken clay surfaces: A quantum chemical study.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1853
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Adaptive integration of molecular dynamics.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1921
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Critical assessment of side-chain conformational space sampling procedures designed for quantifying the effect of side-chain environment.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1950
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Gaussian-type function set without prolapse for the DiracFockRoothaan equation.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1823
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Docking macromolecules with flexible segments.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1910
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Calculation of the watercyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1930
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Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metal—metal bonding in transition metal compounds.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1829
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Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solution.
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- Journal of Computational Chemistry, 2003, v. 24, n. 15, p. 1936
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- Article