Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 14
Results: 21
Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2213, doi. 10.1002/jcc.21206
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Force field for copper clusters and nanoparticles.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2255, doi. 10.1002/jcc.21210
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Amide–π interactions between formamide and benzene.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2267, doi. 10.1002/jcc.21212
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Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2165, doi. 10.1002/jcc.21214
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Substituent effect on electron affinity, gas-phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2181, doi. 10.1002/jcc.21216
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Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2176, doi. 10.1002/jcc.21217
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Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2285, doi. 10.1002/jcc.21218
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Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2316, doi. 10.1002/jcc.21221
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MCCE2: Improving protein pK<sub>a</sub> calculations with extensive side chain rotamer sampling.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2231, doi. 10.1002/jcc.21222
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RedMD—Reduced molecular dynamics package.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2364, doi. 10.1002/jcc.21223
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Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2187, doi. 10.1002/jcc.21226
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A binary coding method of RNA secondary structure and its application.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2205, doi. 10.1002/jcc.21227
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CH<sub>3</sub>NHNH<sub>2</sub> + OH reaction: Mechanism and dynamics studies.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2194, doi. 10.1002/jcc.21228
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β-Hairpin prediction with quadratic discriminant analysis using diversity measure.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2277, doi. 10.1002/jcc.21229
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Multiple classifier integration for the prediction of protein structural classes.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2248, doi. 10.1002/jcc.21230
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Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2297, doi. 10.1002/jcc.21231
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First principles investigation on the ultra-incompressible and hard TaN.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2358, doi. 10.1002/jcc.21234
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Energetics of [Fe(NCH)<sub>6</sub>]<sup>2+</sup> via CASPT2 calculations: A spin-crossover perspective.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2327, doi. 10.1002/jcc.21236
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Theoretical prediction regarding structural and thermodynamical characteristics of stable CH<sub>3</sub>PO<sub>2</sub> isomers and unimolecular decomposition mechanisms of species CH<sub>3</sub>P(&dbond;O)<sub>2</sub>, CH<sub>3</sub>O&bond;P&dbond;O, and CH<sub>2</sub>&dbond;P(&dbond;O)OH
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2334, doi. 10.1002/jcc.21241
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Docking to heme proteins.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2305, doi. 10.1002/jcc.21244
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Current performance gains from utilizing the GPU or the ASIC MDGRAPE-3 within an enhanced Poisson Boltzmann approach.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2351, doi. 10.1002/jcc.21257
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