Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 11
Results: 15
A new computer program for QSAR-analysis: ARTE-QSAR.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1924, doi. 10.1002/jcc.20664
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Modeling hydrogen evolution from the Fe<sub>4</sub>S<sub>4</sub> and Fe<sub>8</sub>S<sub>9</sub>X (X = N, C) clusters. Can a Fe&bond;S high-spin cluster serve as a surrogate for the FeMo cofactor?
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1796, doi. 10.1002/jcc.20636
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Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1909, doi. 10.1002/jcc.20730
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Iso-guanine quintet complexes coordinated by mono valent cations (Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>).
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1790, doi. 10.1002/jcc.20623
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DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1817, doi. 10.1002/jcc.20683
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Finding the transition state without initial guess: The growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanine.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1834, doi. 10.1002/jcc.20688
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Inductive effects in radicals calculated from DFT energies; substituted bicyclo[2.2.2]octan-1-yloxy radicals.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1783, doi. 10.1002/jcc.20694
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Vertical excitation energies for ribose and deoxyribose nucleosides.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1776, doi. 10.1002/jcc.20699
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Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1809, doi. 10.1002/jcc.20705
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Equivalent potential of water molecules for electronic structure of glutamic acid.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1848, doi. 10.1002/jcc.20711
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Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determination.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1858, doi. 10.1002/jcc.20712
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Quantum correction to the pair distribution function.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1865, doi. 10.1002/jcc.20713
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Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surface.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1883, doi. 10.1002/jcc.20716
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Growth format, electronic architecture, magnetic, and optical properties of aromatic cyclo-Cu<sub>3</sub>Au<sub>3</sub> homotops.
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- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1893, doi. 10.1002/jcc.20715
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Letter from the Editors.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 11, p. 1775, doi. 10.1002/jcc.20791
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- Article