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Michal Repisky - Publications

Affiliations: 
2010-2015 UiT The Arctic University of Norway 
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59 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Hauge E, Kristiansen HE, Konecny L, Kadek M, Repisky M, Pedersen TB. Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory. Journal of Chemical Theory and Computation. 19: 7764-7775. PMID 37874968 DOI: 10.1021/acs.jctc.3c00727  0.312
2023 Moitra T, Konecny L, Kadek M, Rubio A, Repisky M. Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy. The Journal of Physical Chemistry Letters. 1714-1724. PMID 36757216 DOI: 10.1021/acs.jpclett.2c03599  0.404
2023 Konecny L, Komorovsky S, Vicha J, Ruud K, Repisky M. Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost. The Journal of Physical Chemistry. A. 127: 1360-1376. PMID 36722848 DOI: 10.1021/acs.jpca.2c08307  0.779
2022 Misenkova D, Lemken F, Repisky M, Noga J, Malkina OL, Komorovsky S. The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals. The Journal of Chemical Physics. 157: 164114. PMID 36319402 DOI: 10.1063/5.0103928  0.768
2022 Knecht S, Repisky M, Jensen HJA, Saue T. Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple. The Journal of Chemical Physics. 157: 114106. PMID 36137811 DOI: 10.1063/5.0095112  0.431
2021 Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M. Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory. Inorganic Chemistry. 61: 830-846. PMID 34958215 DOI: 10.1021/acs.inorgchem.1c02412  0.763
2020 Castro AC, Balcells D, Repisky M, Helgaker T, Cascella M. First-Principles Calculation of H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics. Inorganic Chemistry. PMID 33226791 DOI: 10.1021/acs.inorgchem.0c02753  0.565
2020 Komorovsky S, Jakubowska K, Świder P, Repisky M, Jaszunski M. NMR Spin-Spin Coupling Constants Derived From Relativistic Four-Component DFT Theory - Analysis and Visualization. The Journal of Physical Chemistry. A. PMID 32460489 DOI: 10.1021/Acs.Jpca.0C02807  0.782
2020 Repisky M, Komorovsky S, Kadek M, Konecny L, Ekström U, Malkin E, Kaupp M, Ruud K, Malkina OL, Malkin VG. ReSpect: Relativistic spectroscopy DFT program package. The Journal of Chemical Physics. 152: 184101. PMID 32414255 DOI: 10.1063/5.0005094  0.833
2020 Antušek A, Repisky M. NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei. Physical Chemistry Chemical Physics : Pccp. 22: 7065-7076. PMID 32196050 DOI: 10.1039/D0Cp00115E  0.481
2019 Konecny L, Repisky M, Ruud K, Komorovsky S. Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. The Journal of Chemical Physics. 151: 194112. PMID 31757145 DOI: 10.1063/1.5128564  0.785
2019 Komorovsky S, Cherry PJ, Repisky M. Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems. The Journal of Chemical Physics. 151: 184111. PMID 31731859 DOI: 10.1063/1.5121713  0.743
2019 Castro AC, Fliegl H, Cascella M, Helgaker T, Repisky M, Komorovsky S, Medrano MÁ, Quiroga AG, Swart M. Four-component relativistic P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations. Dalton Transactions (Cambridge, England : 2003). PMID 30916692 DOI: 10.1039/C9Dt00570F  0.774
2019 Kadek M, Repisky M, Ruud K. All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions Physical Review B. 99. DOI: 10.1103/Physrevb.99.205103  0.54
2019 Helmich-Paris B, Repisky M, Visscher L. Relativistic Cholesky-decomposed density matrix MP2 Chemical Physics. 518: 38-46. DOI: 10.1016/J.Chemphys.2018.11.009  0.504
2018 Konecny L, Kadek M, Komorovsky S, Ruud K, Repisky M. Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. The Journal of Chemical Physics. 149: 204104. PMID 30501232 DOI: 10.1063/1.5051032  0.782
2018 Jeremias L, Novotný J, Repisky M, Komorovsky S, Marek R. Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. Inorganic Chemistry. PMID 30004686 DOI: 10.1021/Acs.Inorgchem.8B00073  0.783
2018 Vícha J, Komorovsky S, Repisky M, Marek R, Straka M. 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. PMID 29676906 DOI: 10.1021/Acs.Jctc.8B00144  0.766
2018 Antušek A, Repisky M, Jaszuński M, Jackowski K, Makulski W, Misiak M. Nuclear magnetic dipole moment of Bi209 from NMR experiments Physical Review A. 98. DOI: 10.1103/Physreva.98.052509  0.371
2018 Haase PAB, Repisky M, Komorovsky S, Bendix J, Sauer SPA. Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2− Chemistry - a European Journal. 24. DOI: 10.1002/Chem.201882068  0.692
2017 Haase PAB, Repisky M, Komorovsky S, Bendix J, Sauer SPA. Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes: [ReF6]2- and [IrF6]2. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29027277 DOI: 10.1002/Chem.201704653  0.783
2017 Novotny J, Vícha J, Bora PL, Repisky M, Straka M, Komorovsky S, Marek R. Linking the Character of Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling. Journal of Chemical Theory and Computation. PMID 28682632 DOI: 10.1021/Acs.Jctc.7B00444  0.756
2017 Hanni M, Lantto P, Repiský M, Mareš J, Saam B, Vaara J. Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization Physical Review A. 95. DOI: 10.1103/Physreva.95.032509  0.355
2016 Jaszuński M, Antušek A, Demissie TB, Komorovsky S, Repisky M, Ruud K. Indirect NMR spin-spin coupling constants in diatomic alkali halides. The Journal of Chemical Physics. 145: 244308. PMID 28049325 DOI: 10.1063/1.4972892  0.841
2016 Konecny L, Kadek M, Komorovsky S, Malkina OL, Ruud K, Repisky M. Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of non-linear optical properties. Journal of Chemical Theory and Computation. PMID 27792323 DOI: 10.1021/Acs.Jctc.6B00740  0.757
2016 Helmich-Paris B, Repisky M, Visscher L. Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians. The Journal of Chemical Physics. 145: 014107. PMID 27394099 DOI: 10.1063/1.4955106  0.515
2016 Komorovsky S, Repisky M, Bučinský L. New quantum number for the many-electron Dirac-Coulomb Hamiltonian Physical Review A. 94. DOI: 10.1103/Physreva.94.052104  0.735
2016 Remigio RD, Repisky M, Komorovsky S, Hrobarik P, Frediani L, Ruud K. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts Molecular Physics. 115: 214-227. DOI: 10.1080/00268976.2016.1239846  0.833
2015 Gohr S, Hrobárik P, Repiský M, Komorovský S, Ruud K, Kaupp M. 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. The Journal of Physical Chemistry. A. 119: 12892-905. PMID 26636191 DOI: 10.1021/Acs.Jpca.5B10996  0.796
2015 Suh HW, Balcells D, Edwards AJ, Guard LM, Hazari N, Mader EA, Mercado BQ, Repisky M. Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides. Inorganic Chemistry. 54: 11411-22. PMID 26582548 DOI: 10.1021/Acs.Inorgchem.5B02073  0.324
2015 Repisky M, Konecny L, Kadek M, Komorovsky S, Malkin OL, Malkin VG, Ruud K. Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation. Journal of Chemical Theory and Computation. 11: 980-91. PMID 26579752 DOI: 10.1021/Ct501078D  0.785
2015 Komorovsky S, Repisky M, Malkin E, Demissie TB, Ruud K. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides. Journal of Chemical Theory and Computation. 11: 3729-39. PMID 26574455 DOI: 10.1021/Acs.Jctc.5B00276  0.83
2015 Casella G, Bagno A, Komorovsky S, Repisky M, Saielli G. Four-Component Relativistic DFT Calculations of (13)C Chemical Shifts of Halogenated Natural Substances. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 18834-40. PMID 26541625 DOI: 10.1002/Chem.201502252  0.743
2015 Demissie TB, Jaszuński M, Komorovsky S, Repisky M, Ruud K. Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I). The Journal of Chemical Physics. 143: 164311. PMID 26520517 DOI: 10.1063/1.4934533  0.853
2015 Vícha J, Novotný J, Straka M, Repisky M, Ruud K, Komorovsky S, Marek R. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches. Physical Chemistry Chemical Physics : Pccp. 17: 24944-55. PMID 26344822 DOI: 10.1039/C5Cp04214C  0.796
2015 Kadek M, Konecny L, Gao B, Repisky M, Ruud K. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix. Physical Chemistry Chemical Physics : Pccp. 17: 22566-70. PMID 26268195 DOI: 10.1039/C5Cp03712C  0.652
2015 Berger RJ, Repisky M, Komorovsky S. How does relativity affect magnetically induced currents? Chemical Communications (Cambridge, England). 51: 13961-3. PMID 26243659 DOI: 10.1039/C5Cc05732A  0.74
2015 Křístková A, Komorovsky S, Repisky M, Malkin VG, Malkina OL. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel. The Journal of Chemical Physics. 142: 114102. PMID 25796226 DOI: 10.1063/1.4913639  0.779
2015 Komorovsky S, Repisky M, Malkin E, Ruud K, Gauss J. Communication: The absolute shielding scales of oxygen and sulfur revisited. The Journal of Chemical Physics. 142: 091102. PMID 25747051 DOI: 10.1063/1.4913634  0.774
2015 Repisky M, Konecny L, Kadek M, Komorovsky S, Malkin OL, Malkin VG, Ruud K. Excitation energies from real-time propagation of the four-component dirac-kohn-sham equation Journal of Chemical Theory and Computation. 11: 980-991. DOI: 10.1021/ct501078d  0.729
2015 Demissie TB, Kostenko N, Komorovsky S, Repisky M, Isaksson J, Bayer A, Ruud K. Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes Journal of Physical Organic Chemistry. 28: 723-731. DOI: 10.1002/Poc.3476  0.757
2014 Demissie TB, Repisky M, Liu H, Ruud K, Kozlowski PM. Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters. Journal of Chemical Theory and Computation. 10: 2125-36. PMID 26580539 DOI: 10.1021/Ct400769T  0.771
2014 Jana A, Huch V, Repisky M, Berger RJ, Scheschkewitz D. Dismutational and global-minimum isomers of heavier 1,4-dimetallatetrasilabenzenes of Group 14. Angewandte Chemie (International Ed. in English). 53: 3514-8. PMID 24574162 DOI: 10.1002/Anie.201310475  0.337
2013 Malkin E, Komorovsky S, Repisky M, Demissie TB, Ruud K. The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the (119)Sn Absolute Shielding. The Journal of Physical Chemistry Letters. 4: 459-63. PMID 26281741 DOI: 10.1021/Jz302146M  0.811
2013 Jaszuński M, Repisky M, Demissie TB, Komorovsky S, Malkin E, Ruud K, Garbacz P, Jackowski K, Makulski W. Spin-rotation and NMR shielding constants in HCl. The Journal of Chemical Physics. 139: 234302. PMID 24359362 DOI: 10.1063/1.4840295  0.813
2013 Komorovsky S, Repisky M, Ruud K, Malkina OL, Malkin VG. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems. The Journal of Physical Chemistry. A. 117: 14209-19. PMID 24283465 DOI: 10.1021/Jp408389H  0.822
2013 Demissie TB, Repisky M, Komorovsky S, Isaksson J, Svendsen JS, Dodziuk H, Ruud K. Four-component relativistic chemical shift calculations of halogenated organic compounds Journal of Physical Organic Chemistry. 26: 679-687. DOI: 10.1002/Poc.3157  0.816
2012 Hanssen KØ, Schuler B, Williams AJ, Demissie TB, Hansen E, Andersen JH, Svenson J, Blinov K, Repisky M, Mohn F, Meyer G, Svendsen JS, Ruud K, Elyashberg M, Gross L, et al. 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 Ed. in English). 51: 12238-41. PMID 23109225 DOI: 10.1002/Anie.201203960  0.741
2012 Wodyński A, Repiský M, Pecul M. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. The Journal of Chemical Physics. 137: 014311. PMID 22779652 DOI: 10.1063/1.4730944  0.764
2011 Hrobárik P, Hrobáriková V, Meier F, Repiský M, Komorovský S, Kaupp M. Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model. The Journal of Physical Chemistry. A. 115: 5654-9. PMID 21591659 DOI: 10.1021/Jp202327Z  0.701
2011 Malkin E, Repiský M, Komorovský S, Mach P, Malkina OL, Malkin VG. Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure. The Journal of Chemical Physics. 134: 044111. PMID 21280691 DOI: 10.1063/1.3526263  0.841
2011 Hrobárik P, Repiský M, Komorovský S, Hrobáriková V, Kaupp M. 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. 129: 715-725. DOI: 10.1007/S00214-011-0951-7  0.723
2010 Komorovský S, Repiský M, Malkina OL, Malkin VG. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. The Journal of Chemical Physics. 132: 154101. PMID 20423162 DOI: 10.1063/1.3359849  0.759
2010 Repiský M, Komorovský S, Malkin E, Malkina OL, Malkin VG. Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework Chemical Physics Letters. 488: 94-97. DOI: 10.1016/J.Cplett.2010.01.077  0.838
2009 Repiský M, Komorovský S, Malkina OL, Malkin VG. Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework Chemical Physics. 356: 236-242. DOI: 10.1016/J.CHEMPHYS.2008.10.037  0.707
2008 Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin Ondík I, Kaupp M. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation. The Journal of Chemical Physics. 128: 104101. PMID 18345871 DOI: 10.1063/1.2837472  0.784
2006 Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin I, Kaupp M. Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor. The Journal of Chemical Physics. 124: 084108. PMID 16512709 DOI: 10.1063/1.2173995  0.734
2005 Hughes CE, Olejniczak S, Helinski J, Ciesielski W, Repisky M, Andronesi OC, Potrzebowski MJ, Baldus M. Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations. The Journal of Physical Chemistry. B. 109: 23175-82. PMID 16375280 DOI: 10.1021/Jp053754E  0.31
2004 Bühl M, Imhof P, Repisky M. Rovibrational corrections to transition metal NMR shielding constants. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 410-4. PMID 15067882 DOI: 10.1002/Cphc.200300979  0.314
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