Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 14
Results: 11
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (S<sub>N</sub>2@C) and silicon (S<sub>N</sub>2@Si).
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1497, doi. 10.1002/jcc.20261
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Electronic excitations of green fluorescent proteins: Protonation states of chromophore model compound in solutions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1487, doi. 10.1002/jcc.20273
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Benchmarking approximate density functional theory. I. s/d excitation energies in 3d transition metal cations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1505, doi. 10.1002/jcc.20279
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Graphical approach to analyzing DNA sequences.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1519, doi. 10.1002/jcc.20287
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Detailed considerations for a balanced and broadly applicable force field: A study of substituted benzenes modeled with OPLS-AA.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1529, doi. 10.1002/jcc.20284
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A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1,5-hexadiene and its cyano derivatives.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1427, doi. 10.1002/jcc.20272
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Identification and thermodynamic treatment of several types of large-amplitude motions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1438, doi. 10.1002/jcc.20280
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CH/π interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1452, doi. 10.1002/jcc.20281
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An augmented effective core potential basis set for the calculation of molecular polarizabilities.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1464, doi. 10.1002/jcc.20282
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Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC.
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1472, doi. 10.1002/jcc.20286
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Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III).
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- Journal of Computational Chemistry, 2005, v. 26, n. 14, p. 1524, doi. 10.1002/jcc.20288
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