Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 15
Results: 16
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1873, doi. 10.1002/jcc.20120
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Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF).
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1920, doi. 10.1002/jcc.20102
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Fast fragments: The development of a parallel effective fragment potential method.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1926, doi. 10.1002/jcc.20135
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A hybrid approach combining energy density analysis with the interaction energy decomposition method.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1882, doi. 10.1002/jcc.20117
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Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1814, doi. 10.1002/jcc.20098
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The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1840, doi. 10.1002/jcc.20101
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Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1858, doi. 10.1002/jcc.20112
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A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1833, doi. 10.1002/jcc.20123
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Interconversion behavior of the CH bond in the CH.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1910, doi. 10.1002/jcc.20134
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Biased fragment distribution in MC simulation of protein folding.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1895, doi. 10.1002/jcc.20109
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Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: Can the α3 and β<sub>2</sub>m domains be neglected?
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1803, doi. 10.1002/jcc.20100
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Prediction of pK<sub>a</sub> shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1865, doi. 10.1002/jcc.20111
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Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: A density functional theory study.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1827, doi. 10.1002/jcc.20122
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A polynomial version of the generator coordinate Dirac-Fock method.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1904, doi. 10.1002/jcc.20115
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Using quaternions to calculate RMSD.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1849, doi. 10.1002/jcc.20110
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Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1888, doi. 10.1002/jcc.20121
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