Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 8

Results: 10

Comparative study of relativistic density functional methods applied to actinide species AcO 2 2+ and AcF 6 for Ac = U, Np.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 834, doi. 10.1002/jcc.10056

By:

García-Hernández, Maite;
Lauterbach, Christa;
Krüger, Sven;
Matveev, Alexei;
Rösch, Notker

Publication type:

Article

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 794, doi. 10.1002/jcc.10049

By:

Kaupp, Martin;
Reviakine, Roman;
Malkina, Olga L.;
Arbuznikov, Alexei;
Schimmelpfennig, Bernd;
Malkin, Vladimir G.

Publication type:

Article

Four-component relativistic Kohn-Sham theory.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 814, doi. 10.1002/jcc.10066

By:

Saue, Trond;
Helgaker, Trygve

Publication type:

Article

Relativistic energy-consistent pseudopotentials-Recent developments.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 767, doi. 10.1002/jcc.10037

By:

Stoll, Hermann;
Metz, Bernhard;
Dolg, Michael

Publication type:

Article

A systematic sequence of relativistic approximations.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 786, doi. 10.1002/jcc.10048

By:

Dyall, Kenneth G.

Publication type:

Article

Relativistic electronic structure theory.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 847, doi. 10.1002/jcc.10059

By:

Nakajima, Takahito;
Yanai, Takeshi;
Hirao, Kimihiko

Publication type:

Article

Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 779, doi. 10.1002/jcc.10043

By:

Van Wüllen, Christoph

Publication type:

Article

The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 759, doi. 10.1002/jcc.10036

By:

Visscher, Lucas

Publication type:

Article

Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 804, doi. 10.1002/jcc.10060

By:

Autschbach, J.;
Siekierski, S.;
Seth, M.;
Schwerdtfeger, P.;
Schwarz, W. H. E.

Publication type:

Article

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 8, p. 824, doi. 10.1002/jcc.10064

By:

Kleinschmidt, Martin;
Tatchen, Jörg;
Marian, Christel M.

Publication type:

Article