Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 8
Results: 10
Relativistic energy-consistent pseudopotentials-Recent developments.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 767, doi. 10.1002/jcc.10037
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Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 794, doi. 10.1002/jcc.10049
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Four-component relativistic Kohn-Sham theory.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 814, doi. 10.1002/jcc.10066
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A systematic sequence of relativistic approximations.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 786, doi. 10.1002/jcc.10048
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Comparative study of relativistic density functional methods applied to actinide species AcO<sub> 2</sub><sup> 2+</sup> and AcF<sub> 6</sub> for Ac = U, Np.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 834, doi. 10.1002/jcc.10056
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Relativistic electronic structure theory.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 847, doi. 10.1002/jcc.10059
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The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 759, doi. 10.1002/jcc.10036
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Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 804, doi. 10.1002/jcc.10060
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Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 824, doi. 10.1002/jcc.10064
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- Article
Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach.
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- Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 779, doi. 10.1002/jcc.10043
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- Article