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Munzarova, M.; Kubacek, P.; Kaupp, M.
Student Scientific Conference 2000. Abstracts of papers of students and post-graduate students2000
Student Scientific Conference 2000. Abstracts of papers of students and post-graduate students2000
AbstractAbstract
[en] In this this study the performance of various density functional approaches for calculation of electron paramagnetic resonance hyperfine coupling constants in transition metal complexes was studied. Several gradient-corrected as well as hybrid functionals have been validated by comparison with experimental data and high-level coupled-cluster calculation for 21 systems, representing a variety of bonding situations. Second part of this work represents an analysis and interpretation of spin-polarization effects in first transition metal complexes
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Ilias, M. (ed.) (Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia)); Faculty of Natural Sciences, Comenius University, Bratislava (Slovakia); [185 p.]; Apr 2000; p. 70; Student Scientific Conference 2000; Bratislava (Slovakia); 11-12 Apr 2000; 1 refs.
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