Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 14
Results: 15
The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1771, doi. 10.1002/jcc.20106
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Hybridized particle swarm algorithm for adaptive structure training of multilayer feed-forward neural network: QSAR studies of bioactivity of organic compounds.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1726, doi. 10.1002/jcc.20094
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The parameterization and validation of generalized born models using the pairwise descreening approximation.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1760, doi. 10.1002/jcc.20105
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A new algorithm to handle finite nuclear mass effects in electronic calculations: The ISOTOPE program.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1736, doi. 10.1002/jcc.20093
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- Article
PM3-compatible zinc parameters optimized for metalloenzyme active sites.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1677, doi. 10.1002/jcc.20086
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Preprocessing of rotamers for protein design calculations.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1797, doi. 10.1002/jcc.20097
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Ab initio and DFT studies on hydrolyses of phosphorus halides.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1740, doi. 10.1002/jcc.20104
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Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1699, doi. 10.1002/jcc.20092
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Jason Wagoner and Nathan A. Baker, "Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson-Boltzmann models," Journal of Computational Chemistry(2004) 25(13) 1623-1629.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1801, doi. 10.1002/jcc.20108
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A dynamic lattice searching method for fast optimization of Lennard-Jones clusters.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1693, doi. 10.1002/jcc.20096
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Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1749, doi. 10.1002/jcc.20103
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Component-based integration of chemistry and optimization software.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1717, doi. 10.1002/jcc.20091
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Publisher's Note.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. i, doi. 10.1002/jcc.20136
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- Article
Kinetics and equilibrium of multicomponent adsorption on chiraly templated surfaces.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1779, doi. 10.1002/jcc.20107
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- Article
Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds.
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- Journal of Computational Chemistry, 2004, v. 25, n. 14, p. 1787, doi. 10.1002/jcc.20099
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- Article