KOMOROVSKÝ S., REPISKÝ M., MALKINA O. L., MALKIN V. G., MALKIN I., KAUPP M.: Resolution <strong>of</strong> identity Dirac-Kohn-Sham method using the large component only. Calculations <strong>of</strong> 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 <strong>of</strong> 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 <strong>of</strong> zero-field splitting parameters: Comparison <strong>of</strong> 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 <strong>of</strong> 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 <strong>of</strong> nuclear magnetic shielding tensors with a restricted magnetically balanced basis set in the framework <strong>of</strong> 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 <strong>of</strong> 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data - a combined use <strong>of</strong> 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 <strong>of</strong>2-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 <strong>of</strong> 1,6-anhydro-β-d-glucopyranose (levoglucosan), Journal <strong>of</strong> Molecular Structure 874, 108 – 120, 2008 <strong>Foreign</strong> <strong>Cooperating</strong> <strong>Institutions</strong> • Institut für Anorganische Chemie, Universität Würzburg, Germany • National Center for Biomolecular Research and Department <strong>of</strong> <strong>Chemistry</strong>, Faculty <strong>of</strong> Science, Masaryk University, Brno, Czech Republic 66
• Forschungszentrum Karlsruhe GmbH, Institut für Nukleare Entsorgung(INE), Karlsruhe, Germany • Institut de Chimie Moléculaire de l'Université de Bourgogne, Laboratoire ARECO (Architecture, Réactivité, Electrochimie et Catalyse Organométalliques), Dijon, France • Observatoire de Grenoble, Universite Joseph Fourier, Grenoble, France • <strong>Institute</strong> <strong>of</strong> <strong>Chemistry</strong>, Eotvös Lorand University, Budapest, Hungary • Graduate School <strong>of</strong> Information Science, University <strong>of</strong> Nagoya, Nagoya, Japan • Jaroslav Heyrovský <strong>Institute</strong> <strong>of</strong> Physical <strong>Chemistry</strong> <strong>of</strong> the ASCR, Prague, Czech Republic • Chalmers University <strong>of</strong> Technology, Göteborg, Sweden Selected Equipment Dr. E. Scholtzová working at a single crystal diffractometer during her visit to Pr<strong>of</strong>. V. Langer's Laboratory at Chalmers University <strong>of</strong> Technology, Göteborg, Sweden 67
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