Foreign Cooperating Institutions - Institute of Inorganic Chemistry ...

KOMOROVSKÝ S., REPISKÝ M., MALKINA O. L., MALKIN V. G., MALKIN I.,
KAUPP M.: Resolution of identity Dirac-Kohn-Sham method using the large component
only. Calculations of g-tensor and hyperfine tensor, J. Chem. Phys. 124, 084108, 2006
MALKIN E., MALKIN I., MALKINA O. L., MALKIN V. G., KAUPP M.: Scalar
relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method
with a finite-size nucleus model, Phys. Chem. Chem. Phys. 8, 4079 – 4085, 2006
REVIAKINE R., ARBUZNIKOV A.V., TREMBLAY J-C., REMENYI C., MALKINA O.
L., MALKIN V. G., KAUPP M: Calculation of zero-field splitting parameters: Comparison
of a two-component noncolinear spin-density-functional method and a one-component
perturbational approach, J. Chem. Phys. 125, 054110, 2006
HROBÁRIK P., REVIAKINE R., ARBUZNIKOV A. V., MALKINA O. L., MALKIN
V. G., KÖHLER F. H., KAUPP M.: Density Functional Calculations of NMR Shielding
Tensors for Paramagnetic Systems with Arbitrary Spin Multiplicity. Validation on 3d-
Metallocenes, J. Chem. Phys. 126, 024107, 2007
KOMOROVSKÝ S., REPISKÝ M., MALKINA O. L., MALKIN V. G., MALKIN I.,
KAUPP M.: A fully relativistic method for calculation of nuclear magnetic shielding tensors
with a restricted magnetically balanced basis set in the framework of the matrix Dirac-Kohn-
Sham equation, J. Chem. Phys. 128, 104101, 2008
SMRČOK Ľ., LANGER V., KŘESŤAN J.: γ-Alumina: asingle-crystal X-ray diffraction
study, Acta Crystallographica C62, i83 – i84, 2006
LANGER V., SCHOLTZOVÁ E., MACH P., SOLČAN T, SMRČOK Ľ.: 2-
Anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study, Acta
Crystallographica C62, o544 – o546, 2006
SMRČOK Ľ., JORÍK V., SCHOLTZOVÁ E., MILATA V.: Ab initio structure
determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory
powder data - a combined use of X-ray, molecular and solid-state DFT study, Acta
Crystallographica B63, 477 – 484, 2007
SLÁDKOVIČOVÁ M., SMRČOK Ľ., MACH P., TUNEGA D., KOLESNIKOV A. I.:
Inelastic neutron scattering and DFT study of2-amino-3-hydroxymethyl-1,3-propane diol
(TRIS), Chemical Physics 340, 245 – 259, 2007
SLÁDKOVIČOVÁ M., SMRČOK Ľ., MACH P., TUNEGA D., RAMIREZ-CUESTA A.
J.: Inelastic neutron scattering and DFT study of 1,6-anhydro-β-d-glucopyranose
(levoglucosan), Journal of Molecular Structure 874, 108 – 120, 2008
Foreign Cooperating Institutions
• Institut für Anorganische Chemie, Universität Würzburg, Germany
• National Center for Biomolecular Research and Department of Chemistry, Faculty of
Science, Masaryk University, Brno, Czech Republic
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