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Repisky, Michal

Forsker, Teoretisk kjemi, CTCC
Kjemi




Arbeider i CRIStin


  • Demissie, Taye Beyene; Kostenko, Nataliya; Komorovsky, Stanislav; Repisky, Michal; Isaksson, Johan; Bayer, Annette; Ruud, Kenneth. Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes. Journal of Physical Organic Chemistry 2015; Volum 28 (12). ISSN 0894-3230.s 723 - 731.s doi: 10.1002/poc.3476.

  • Berger, Raphael Johann Friedrich; Repisky, Michal; Komorovsky, Stanislav. How does relativity affect magnetically induced currents?. Chemical Communications 2015; Volum 51 (73). ISSN 1359-7345.s 13961 - 13963.s doi: 10.1039/c5cc05732a.

  • Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth. Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I). Journal of Chemical Physics 2015; Volum 143 (164311). ISSN 0021-9606.s doi: 10.1063/1.4934533.

  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye Beyene; Ruud, Kenneth. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides. Journal of Chemical Theory and Computation 2015; Volum 11 (8). ISSN 1549-9618.s 3729 - 3739.s doi: 10.1021/acs.jctc.5b00276.

  • Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q.; Repisky, Michal. Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides. Inorganic Chemistry 2015; Volum 54 (23). ISSN 0020-1669.s 11411 - 11422.s doi: 10.1021/acs.inorgchem.5b02073.

  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth; Gauss, Jürgen. Communication: The absolute shielding scales of oxygen and sulfur revisited. Journal of Chemical Physics 2015; Volum 142 (091102). ISSN 0021-9606.s doi: 10.1063/1.4913634.

  • Repisky, Michal; Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth. Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation. Journal of Chemical Theory and Computation 2015; Volum 11 (3). ISSN 1549-9618.s 980 - 991.s doi: 10.1021/ct501078d.

  • Vicha, Jan; Novotny, Jan; Straka, Michal; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav; Marek, Radek. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: Assessment of DFT approaches. (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2015; Volum 17 (38). ISSN 1463-9076.s 24944 - 24955.s doi: 10.1039/c5cp04214c.

  • Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix. (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2015; Volum 17 (35). ISSN 1463-9076.s 22566 - 22570.s doi: 10.1039/c5cp03712c.

  • Casella, Girolamo; Bagno, Alessandro; Komorovsky, Stanislav; Repisky, Michal; Saielli, Giacomo. Four-component relativistic DFT calculations of 13C chemical shifts of halogenated natural substances. Chemistry - A European Journal 2015; Volum 21 (51). ISSN 0947-6539.s 18834 - 18840.s doi: 10.1002/chem.201502252.

  • Kristkova, Anezka; Komorovsky, Stanislav; Repisky, Michal; Malkin, Vladimir G.; Malkina, Olga L.. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel. Journal of Chemical Physics 2015; Volum 142. ISSN 0021-9606.s doi: 10.1063/1.4913639.

  • Gohr, Sebastian; Hrobárik, Peter; Repisky, Michal; Komorovsky, Stanislav; Ruud, Kenneth; Kaupp, Martin. Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects. Journal of Physical Chemistry A 2015; Volum 119 (51). ISSN 1089-5639.s 12892 - 12905.s doi: 10.1021/acs.jpca.5b10996.

  • Jana, Anukul; Huch, Volker; Repisky, Michal; Berger, Raphael J.F.; Scheschkewitz, David. Dismutational and global-minimum isomers of heavier 1,4- dimetallatetrasilabenzenes of group 14. Angewandte Chemie International Edition 2014; Volum 53 (13). ISSN 1433-7851.s 3514 - 3518.s doi: 10.1002/anie.201310475.

  • Hrda, Marcela; Kulich, Tomas; Repisky, Michal; Noga, Jozef; Malkina, Olga L.; Malkin, Vladimir G.. Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme. Journal of Computational Chemistry 2014; Volum 35 (23). ISSN 0192-8651.s 1725 - 1737.s doi: 10.1002/jcc.23674.

  • Demissie, Taye Beyene; Repisky, Michal; Liu, Hui; Ruud, Kenneth; Kozlowski, Pawel M.. Cob(II)alamin: Relativistic DFT analysis of the EPR parameters. Journal of Chemical Theory and Computation 2014; Volum 10 (5). ISSN 1549-9618.s 2125 - 2136.s doi: 10.1021/ct400769t.

  • Demissie, Taye B.; Repisky, Michal; Komorovsky, Stanislav; Isaksson, Johan; Svendsen, John Sigurd; Dodziuk, H; Ruud, Kenneth. Four-component relativistic chemical shift calculations of halogenated organic compounds. Journal of Physical Organic Chemistry 2013; Volum 26 (8). ISSN 0894-3230.s 679 - 687.s doi: 10.1002/poc.3157.

  • Malkin, Elena; Komorovsky, Stanislav; Repisky, Michal; Demissie, Taye B.; Ruud, Kenneth. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the Sn-119 Absolute Shielding. Journal of Physical Chemistry Letters 2013; Volum 4 (3). ISSN 1948-7185.s 459 - 463.s doi: 10.1021/jz302146m.

  • Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G.. Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems. Journal of Physical Chemistry A 2013; Volum 117 (51). ISSN 1089-5639.s 14209 - 14219.s doi: 10.1021/jp408389h.

  • Jaszunski, Michal; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, W. Spin-rotation and NMR shielding constants in HCl. Journal of Chemical Physics 2013; Volum 139. ISSN 0021-9606.s doi: 10.1063/1.4840295.

  • Østnes Hanssen, Kine; Schuler, Bruno; Williams, Antony J.; Demissie, Taye B.; Hansen, Espen; Andersen, Jeanette hammer; Svenson, Johan; Blinov, Kirill; Repisky, Michal; Mohn, Fabian; Meyer, Gerhard; Svendsen, John Sigurd; Ruud, Kenneth; Elyashberg, Mikhail; Gross, Leo; Jaspars, Marcel; Isaksson, Johan. A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi. Angewandte Chemie International Edition 2012; Volum 51 (49). ISSN 1433-7851.s 12238 - 12241.s doi: 10.1002/anie.201203960.

  • Wodynski, Artur; Repisky, Michal; Pecul, Magdalena. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. Journal of Chemical Physics 2012; Volum 137 (1). ISSN 0021-9606.s doi: 10.1063/1.4730944.

  • Hrobárik, Peter; Repisky, Michal; Komorovsky, Stanislav; Hrobáriková, Veronika; Kaupp, Martin. Assessment of higher-order spin-orbit effects on electronic g-tensors of d (1) transition-metal complexes by relativistic two- and four-component methods. Theoretical Chemistry accounts 2011; Volum 129 (3-5). ISSN 1432-881X.s 715 - 725.s doi: 10.1007/s00214-011-0951-7.

  • Malkin, Elena; Repisky, Michal; Komorovsky, Stanislav; Mach, Pavel; Malkina, Olga L.; Malkin, Vladimir G.. Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure. Journal of Chemical Physics 2011; Volum 134 (4). ISSN 0021-9606.s doi: 10.1063/1.3526263.

  • Hrobárik, Peter; Hrobáriková, Veronika; Meier, Florian; Repisky, Michal; Komorovsky, Stanislav; Kaupp, Martin. Relativistic Four-Component DFT Calculations of H-1 NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model. Journal of Physical Chemistry A 2011; Volum 115 (22). ISSN 1089-5639.s 5654 - 5659.s doi: 10.1021/jp202327z.

  • Repisky, Michal. Molecular Properties from Relativistic Real-Time Time-Dependent Density Functional Theory Calculations. Open Shells. Open Questions 2015-08-24 - 2015-08-26 2015.

  • Repisky, Michal. Molecular Property Calculations from Relativistic Time-Domain Electronic Dynamics. 6th JCS International Symposium on Theoretical Chemistry 2015-10-11 - 2015-10-15 2015.

  • Repisky, Michal. Modeling Fast Electron Dynamics with Relativistic Real-Time TDDFT. CTCC annual meeting 2015 2015-04-22 - 2015-04-22 2015.

  • Komorovsky, Stanislav; Repisky, Michal. Advances in relativistic four-component DFT calculations of magnetic properties. 6th JCS International Symposium on Theoretical Chemistry 2015-10-11 - 2015-10-15 2015.

  • Repisky, Michal. Reduced asymptotic scaling in four-component magnetic property calculations. Workshop on MAGnetically Induced Currents in molecules 2014-11-17 - 2014-11-21 2014.

  • Repisky, Michal. Reduced asymptotic scaling in four-component self-consistent field calculations. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics (REHE-2014) 2014-09-20 - 2014-09-24 2014.

  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth; Malkin, Vladimir G.; Malkina, Olga L.. Relativistic calculations of indirect nuclear spin-spin coupling using hybrid functionals. NKS Landsmøte i kjemi 2014-10-29 - 2014-10-30 2014.

  • Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth; Malkin, Vladimir G.; Malkina, Olga L.. Relativistic four-component calculations of indirect nuclear spin-spin coupling using hybrid functionals. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics 2014-09-20 - 2014-09-24 2014.

  • Malkin, Elena; Komorovsky, Stanislav; Repisky, Michal; Demissie, Taye Beyene; Ruud, Kenneth. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding. Promoting Female Excellence in Theoretical and Computational Chemistry II (FemEx-Oslo) 2014-06-13 - 2014-06-16 2014.

  • Malkin, Elena; Komorovsky, Stanislav; Repisky, Michal; Demissie, Taye Beyene; Ruud, Kenneth. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding. 10th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014) 2014-10-05 - 2014-10-10 2014.

  • Malkin, Elena; Komorovsky, Stanislav; Repisky, Michal; Demissie, Taye Beyene; Ruud, Kenneth. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding. REHE-2014, 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics 2014-09-20 - 2014-09-24 2014.

  • Komorovsky, Stanislav; Malkin, Elena; Repisky, Michal; Ruud, Kenneth. Redefining the absolute shielding scale of (not only) tin compounds. CTCC meeting 2013-01-31 - 2013.

  • Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth. Four-component relativistic calculations of NMR shielding tensors for paramagnetic systems. EURACT NMR workshop 2013-07-18 - 2013.

  • Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth. Four-component relativistic calculations of NMR shielding tensors for paramagnetic systems. DiracMeeting 2013 2013-07-04 - 2013.

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