Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 13
Results: 20
A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2064, doi. 10.1002/jcc.21171
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Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1973, doi. 10.1002/jcc.21189
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Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1959, doi. 10.1002/jcc.21194
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A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degree.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1986, doi. 10.1002/jcc.21195
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The SAAP force field: Development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptides.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2039, doi. 10.1002/jcc.21196
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- Article
Optimization of bimetallic Cu–Au and Ag–Au clusters by using a modified adaptive immune optimization algorithm.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1992, doi. 10.1002/jcc.21197
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Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2001, doi. 10.1002/jcc.21198
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- Article
The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes—A theoretical study using the ONIOM method.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2146, doi. 10.1002/jcc.21199
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A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2056, doi. 10.1002/jcc.21200
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Haptic quantum chemistry.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2010, doi. 10.1002/jcc.21201
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Blind docking of 260 protein–ligand complexes with EADock 2.0.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2021, doi. 10.1002/jcc.21202
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Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2031, doi. 10.1002/jcc.21203
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Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2099, doi. 10.1002/jcc.21208
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- Article
Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2105, doi. 10.1002/jcc.21211
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Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three-dimensional electron delocalization.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2122, doi. 10.1002/jcc.21213
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Exploring the parameter space of the coarse-grained UNRES force field by random search: Selecting a transferable medium-resolution force field.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2127, doi. 10.1002/jcc.21215
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Molecular dynamics simulation exploration of cooperative migration mechanism of calcium ions in sarcoplasmic reticulum Ca<sup>2+</sup>-ATPase.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2136, doi. 10.1002/jcc.21219
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Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L<sup>ISQ</sup>)<sub>2</sub>] (L<sup>ISQ</sup> = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1<sup>-</sup>)) and its monoanion and dication.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2087, doi. 10.1002/jcc.21220
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PACKMOL: A package for building initial configurations for molecular dynamics simulations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2157, doi. 10.1002/jcc.21224
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Iterative diagonalization for orbital optimization in natural orbital functional theory.
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- Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2078, doi. 10.1002/jcc.21225
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