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2021
1 Senjean, Bruno; Sen, Souloke; Repisky, Michal; Knizia, Gerald; Visscher, Lucas.
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of Chemical Theory and Computation 2021 ;Volum 17.(3) s. 1337-1354
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2020
2 Antušek, Andrej; Repisky, Michal.
NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei. Physical Chemistry, Chemical Physics - PCCP 2020 ;Volum 22.(13) s. 7065-7076
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3 Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve; Cascella, Michele.
First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry 2020 ;Volum 59.(23) s. 17509-17518
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4 Kadek, Marius; Joosten, Marc; Repisky, Michal; Ruud, Kenneth.
Four-component Dirac-Kohn-Sham theory for relativistic band structures of periodic systems based on Gaussian-type orbitals. XIIIth Workshop on Modern Methods in Quantum Chemistry; 2020-03-01 - 2020-03-06
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5 Komorovsky, Stanislav; Jakubowska, Katarzyna; Świder, Paweł; Repisky, Michal; Jaszuński, Michał.
NMR Spin–Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory—Analysis and Visualization. Journal of Physical Chemistry A 2020 ;Volum 124. s. 5157-5169
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6 Repisky, Michal; Komorovsky, Stanislav; Kadek, Marius; Konecny, Lukas; Ekström, Ulf Egil; Malkin, Elena; Kaupp, Martin; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G..
ReSpect: Relativistic spectroscopy DFT program package. Journal of Chemical Physics 2020 ;Volum 152. s. -
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2019
7 Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G.; Swart, Marcel.
Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Transactions 2019 ;Volum 48.(23) s. 8076-8083
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8 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions. Physical review B (PRB) 2019 ;Volum 99.(20) s. -
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9 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions. Grand Challenges for Theoretical Chemistry; 2019-08-19 - 2019-08-21
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10 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions. Current Trends in Theoretical Chemistry VIII; 2019-09-01 - 2019-09-05
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11 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions. 59th Sanibel Symposium; 2019-02-17 - 2019-02-22
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12 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
All-electron relativistic four-component Dirac-Kohn-Sham theory for solids using Gaussian-type functions. 10th Triennial Congress of the International Society for Theoretical Chemical Physics; 2019-07-11 - 2019-07-17
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13 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
Full-potential relativistic four-component Dirac-Kohn-Sham method for periodic systems using Gaussian-type functions. Bulletin of the American Physical Society; 2019-03-23 - 2019-03-23
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14 Komorovsky, Stanislav; Cherry, Peter J.; Repisky, Michal.
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems. Journal of Chemical Physics 2019 ;Volum 151.(18) s. -
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15 Konecny, Lukas; Kadek, Marius; Alam, Mehboob; Ruud, Kenneth; Repisky, Michal.
Calculation of Molecular Properties Using Relativistic Real-Time TDDFT. 10th Triennial Congress of the International Society for Theoretical Chemical Physics; 2019-07-11 - 2019-07-17
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16 Konecny, Lukas; Kadek, Marius; Ruud, Kenneth; Repisky, Michal.
Relativistic real-time time-dependent density functional theory for molecular properties. APS March meeting; 2019-03-04 - 2019-03-08
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17 Konecny, Lukas; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav.
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. Journal of Chemical Physics 2019 ;Volum 151.(19) s. -
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18 Konecny, Lukas; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav.
Relativistic four-component linear damped response time-dependent density functional theory. Hausmøte for NKS kvantekjemi og modellering; 2019-10-08 - 2019-10-09
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2018
19 Antušek, Andrej; Repisky, Michal; Jaszunski, Michal; Jackowski, Karol; Makulski, Włodzimierz; Misiak, Maria.
Nuclear magnetic dipole moment of Bi-209 from NMR experiments. Physical Review A. Atomic, Molecular, and Optical Physics (PRA) 2018 ;Volum 98.(5) s. -
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20 Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas.
Relativistic Cholesky-decomposed density matrix MP2. Chemical Physics 2018 ;Volum 518. s. 38-46
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21 Jeremias, Lukas; Novotny, Jan; Repisky, Michal; Komorovsky, Stanislav; Marek, Radek.
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. Inorganic Chemistry 2018 ;Volum 57.(15) s. 8748-8759
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22 Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Ruud, Kenneth; Repisky, Michal.
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. Journal of Chemical Physics 2018 ;Volum 149.(20) s. -
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23 Vicha, Jan; Komorovsky, Stanislav; Repisky, Michal; Marek, Radek; Straka, Michal.
Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained. Journal of Chemical Theory and Computation 2018 ;Volum 14.(6) s. 3025-3039
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2017
24 Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth.
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts. Molecular Physics 2017 ;Volum 115.(1-2) s. 214-227
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25 Haase, Pi A. B.; Repisky, Michal; Komorovsky, Stanislav; Bendix, Jesper; Sauer, Stephan P. A..
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2- and [IrF6]2-. Chemistry - A European Journal 2017 ;Volum 24.(20) s. 5124-5133
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26 Hanni, Matti; Lantto, Perttu; Repisky, Michal; Mares, Jiri; Saam, Brian; Vaara, Juha.
Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization. Physical Review A. Atomic, Molecular, and Optical Physics (PRA) 2017 ;Volum 95.(3) s. 1-10
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27 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
4-component relativistic calculations with periodic boundary conditions. Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory; 2017-12-08 - 2017-12-09
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28 Kadek, Marius; Repisky, Michal; Ruud, Kenneth.
4-component relativistic calculations with periodic boundary conditions. The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists; 2017-08-27 - 2017-09-01
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29 Komorovsky, Stanislav; Repisky, Michal.
New quantum number for the many-electron Dirac-Coulomb Hamiltonian: Theory and first applications. 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics; 2017-09-02 - 2017-09-06
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30 Novotny, Jan; Vicha, Jan; Bora, Pankaj L; Repisky, Michal; Straka, Michal; Komorovsky, Stanislav; Marek, Radek.
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling. Journal of Chemical Theory and Computation 2017 ;Volum 13.(8) s. 3586-3601
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31 Repisky, Michal.
Real-time propagation of the Kohn-Sham density matrix; a means to determine X-ray absorption spectra. CoTXS Mini-Workshop; 2017-06-08 - 2017-06-09
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2016
32 Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M.C.; Mayer, James M.; Melvin, Patrick R.; Mercado, Brandon Q.; Morris, Wesley D.; Repisky, Michal; Suh, Hee-Won.
Dinitrogen-facilitated reversible formation of a Si-H bond in a pincer-supported Ni complex. Organometallics 2016 ;Volum 35.(18) s. 3154-3162
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33 Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas.
Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians. Journal of Chemical Physics 2016 ;Volum 145.
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34 Jaszuński, Michał; Antušek, Andrej; Demissie, Taye Beyene; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth.
Indirect NMR spin-spin coupling constants in diatomic alkali halides. Journal of Chemical Physics 2016 ;Volum 145. s. 1-7
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35 Komorovsky, Stanislav; Repisky, Michal; Bucinsky, Lukas.
New quantum number for the many-electron Dirac-Coulomb Hamiltonian. Physical Review A. Atomic, Molecular, and Optical Physics (PRA) 2016 ;Volum 94.
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36 Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L.; Ruud, Kenneth; Repisky, Michal.
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties. Journal of Chemical Theory and Computation 2016 ;Volum 12. s. 5823-5833
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37 Repisky, Michal; Komorovsky, Stanislav; Bast, Radovan; Ruud, Kenneth.
Relativistic Calculations of Nuclear Magnetic Resonance Parameters. I: Gas Phase NMR. Royal Society of Chemistry 2016 ISBN 978-1-78262-161-4. s. 267-303
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2015
38 Berger, Raphael Johann Friedrich; Repisky, Michal; Komorovsky, Stanislav.
How does relativity affect magnetically induced currents?. Chemical Communications 2015 ;Volum 51.(73) s. 13961-13963
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39 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) s. 18834-18840
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40 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) s. -
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41 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) s. 723-731
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42 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) s. 12892-12905
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43 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. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volum 17.(35) s. 22566-22570
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44 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
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45 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) s. 3729-3739
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46 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) s. -
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47 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. s. -
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48 Repisky, Michal.
Modeling Fast Electron Dynamics with Relativistic Real-Time TDDFT. CTCC annual meeting 2015; 2015-04-22 - 2015-04-22
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49 Repisky, Michal.
Molecular Properties from Relativistic Real-Time Time-Dependent Density Functional Theory Calculations. Open Shells. Open Questions; 2015-08-24 - 2015-08-26
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50 Repisky, Michal.
Molecular Property Calculations from Relativistic Time-Domain Electronic Dynamics. 6th JCS International Symposium on Theoretical Chemistry; 2015-10-11 - 2015-10-15
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