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Stanislav Komorovsky

Current position

Senior Researcher at the Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia

Research Interests
  • Relativistic four-component or two-component DFT methodology
  • Magnetic molecular properties: NMR, EPR or pNMR
  • LR-TDDFT for calculation of Electronic Absorption Spectrum
  • Open-shell systems
  • Visualization and chemical interpretation of the quantum chemistry effects
  • Main author of the ReSpect program: responsible for magnetic properties, DFT kernels, property solvers, and visualization and analysis tools
Employment
  • 2016 to present: Slovak Academy of Sciences, Bratislava, Slovakia (Senior Researcher)
  • 2012-2015: Uit The Arctic University of Norway, Tromsø, Norway (Post-Doc, Researcher)
  • 2011-2012: Paul Sabatier University - Toulouse III, Toulouse, France (Post-Doc)
  • 2009-2011: Slovak Academy of Sciences, Bratislava, Slovakia (Young Researcher)
Education
  • 2005-2009: Doctor of Philosophy (PhD); Faculty of Natural Sciences; Comenius University in Bratislava, Bratislava, Slovakia
  • 2000-2005: Master's degree; Faculty of Mathematics, Physics and Informatics; Comenius University in Bratislava, Bratislava, Slovakia
Research Grants
  • SASPRO 1563/03/02 (Marie Curie Fellow)
  • VEGA 2/0116/17
  • APVV-15-0726
  • DS-2016-0009
List of Publications

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)
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S. Komorovsky, P. Cherry, and M. Repisky
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
J. Chem. Phys. 151, 184111 (2019)
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L. Konecny, M. Repisky, K. Ruud, and S. Komorovsky
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
J. Chem. Phys. 151, 194112 (2019)
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A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. Á. Medrano, A. G. Quiroga, and M. Swart
Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Dalton Trans. 48, 8076-8083 (2019)
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P. L. Bora, J. Novotný, K. Ruud, S. Komorovsky, and R. Marek
Electron-Spin Structure and Metal–Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts
J. Chem. Theory Comput. 15, 201-214 (2019)
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L. Konecny, M. Kadek, S. Komorovsky, K. Ruud, and M. Repisky
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
J. Chem. Phys. 149, 204104 (2018)
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L. Jeremias, J. Novotny, M. Repisky, S. Komorovsky, and R. Marek
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
Inorg. Chem. 57, 8748-8759 (2018)
[Open Access]

M. Gall, L. Bučinský, and S. Komorovsky
General build up of K+ basis and K2+ matrix in the diagonalization approach. Determination of Kramers configuration state functions
Int. J. Quantum Chem. 118, e25638 (2018)
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J. Vicha, S. Komorovsky, M. Repisky, R. Marek, and M. Straka
Relativistic spin–orbit heavy atom on the light atom NMR chemical shifts: general trends across the periodic table explained
J. Chem. Theory Comput. 14, 3025-3039 (2018)
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P.A.B. Haase, M. Repisky, S. Komorovsky, J. Bendix, and S.P.A. Sauer
Relativistic DFT calculations of hyperfine coupling constants in 5d hexafluorido complexes: [ReF6]2− and [IrF6]2−
Chem. Eur. J. 24, 5124-5133 (2018)
[Open Access]

J. Novotný, D. Přichystal, M. Sojka, S. Komorovsky, M. Nečas, and R. Marek
Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines
Inorg. Chem. 57, 641-652 (2018)
[Open Access]

J. Novotny, J. Vicha, P. L. Bora, M. Repisky, M. Straka, S. Komorovsky, and R. Marek
Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling
J. Chem. Theory Comput. 13, 3586-3601 (2017)
[Open Access]

P. J. Cherry, S. Komorovsky, V. G. Malkin, and O. L. Malkina
Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Mol. Phys. 115, 75-89 (2017)
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R. D. Remigio, M. Repisky, S. Komorovsky, P. Hrobarik, L. Frediani, and K. Ruud
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Mol. Phys. 115, 214-227 (2017)
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G. E. Büchel, S. Kossatz, A. Sadique, P. Rapta, M. Zalibera, L. Bucinsky, S. Komorovsky, J. Telser, J. Eppinger, T. Reiner, and V. B. Arion
cis-Tetrachlorido-bis(indazole)osmium(iv) and its osmium(iii) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339
Dalton Trans. 46, 11925-11941 (2017)
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M. Jaszuński, A. Antušek, T. B. Demissie, S. Komorovsky, M. Repisky, and K. Ruud
Indirect NMR spin–spin coupling constants in diatomic alkali halides
J. Chem. Phys. 145, 244308 (2016)
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L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkina, K. Ruud, and M. Repisky
Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of nonlinear optical properties
J. Chem. Theory Comput. 12, 5823-5833 (2016)
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J. Novotný, M. Sojka, S. Komorovsky, M. Nečas, and R. Marek
Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations
J. Am. Chem. Soc. 138, 8432-8445 (2016)
[Open Access]

S. Komorovsky, M. Repisky, and L. Bucinsky
New quantum number for the many-electron Dirac-Coulomb Hamiltonian
Phys. Rev. A 94, 052104 (2016)
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M. Repisky, S. Komorovsky, R. Bast, and K. Ruud
Relativistic calculations of nuclear magnetic resonance parameters
New Developments in NMR , 267-303 (2016)
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M. Repisky, L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkin, V. G. Malkin, and K. Ruud
Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation
J. Chem. Theory Comput. 11, 980-991 (2015)
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S. Gohr, P. Hrobarik, M. Repisky, S. Komorovsky, K. Ruud, and M. Kaupp
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
J. Phys. Chem. A 119, 12892-12905 (2015)
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G. Casella, A. Bagno, S. Komorovsky, M. Repisky, and G. Saielli
Four‐Component Relativistic DFT Calculations of 13C Chemical Shifts of Halogenated Natural Substances
Chem. Eur. J. 21, 18834-18840 (2015)
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T. B. Demissie, N. Kostenko, S. Komorovsky, M. Repisky, J. Isaksson, A. Bayer, and K. Ruud
Experimental and four‐component relativistic DFT studies of tungsten carbonyl complexes
J. Phys. Org. Chem. 28, 723-731 (2015)
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J. Vícha, J. Novotný, M. Straka, M. Repisky, K. Ruud, S. Komorovsky, and R. Marek
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Phys. Chem. Chem. Phys. 17, 24944-24955 (2015)
[Open Access]

S. Komorovsky, M. Repisky, E. Malkin, T. B. Demissie, K. Ruud
Four-component relativistic density-functional theory calculations of nuclear spin−rotation constants: relativistic effects in p‐block hydrides
J. Chem. Theory Comput. 11, 3729-3739 (2015)
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R. J. F. Berger, M. Repisky, and S. Komorovsky
How does relativity affect magnetically induced currents?
Chem. Commun. 51, 13961-13963 (2015)
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T. B. Demissie, M. Jaszuński, S. Komorovsky, M. Repisky, and K. Ruud
Absolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X = 19F, 35Cl, 79Br and 127I)
J. Chem. Phys. 143, 164311 (2015)
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T. B. Demissie, M. Jaszuński, E. Malkin, S. Komorovsky, and K. Ruud
NMR shielding and spin–rotation constants in XCO (X = Ni, Pd, Pt) molecules
Mol. Phys. 113, 1576-1584 (2015)
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M. Repisky, L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkin, V. G. Malkin, and K. Ruud
Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation
J. Chem. Theory Comput. 11, 980-991 (2015)
[View at Publisher]

S. Komorovsky, M. Repisky, E. Malkin, K. Ruud, and J. Gauss
Communication: The absolute shielding scales of oxygen and sulfur revisited
J. Chem. Phys. 142, 091102 (2015)
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A. Křístková, S. Komorovsky, M. Repisky, V. G. Malkin, and O. L. Malkina
Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel
J. Chem. Phys. 142, 114102 (2015)
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S. Komorovsky, M. Repisky, K. Ruud, O. L. Malkina, and V. G. Malkin
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
J. Phys. Chem. A 117, 14209-14219 (2013)
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M. Jaszuński, M. Repisky, T. B. Demissie, S. Komorovsky, E. Malkin, K. Ruud, P. Garbacz, K. Jackowski, and W. Makulski
Spin-rotation and NMR shielding constants in HCl
J. Chem. Phys. 139, 234302 (2013)
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T. B. Demissie, M. Repisky, S. Komorovsky, J. Isaksson, J. S. Svendsen, H. Dodziuk, and K. Ruud
Four‐component relativistic chemical shift calculations of halogenated organic compounds
J. Phys. Org. Chem. 26, 679-687 (2013)
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E. Malkin, S. Komorovsky, M. Repisky, T. B. Demissie, K. Ruud
The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding
J. Phys. Chem. Lett. 4, 459-463 (2013)
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P. Hrobarik, V. Hrobarikova, F. Maier, M. Repisky, S. Komorovsky, and M. Kaupp
Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham–Stephens model
J. Phys. Chem. A 115, 5654-5659 (2011)
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P. Hrobarik, M. Repisky, S. Komorovsky, V. Hrobarikova, and M. Kaupp
Assessment of higher-order spin–orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistic two- and four-component methods
Theor. Chem. Acc. 129, 715-725 (2011)
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E. Malkin, M. Repisky, S. Komorovsky, P. Mach, O. L. Malkina, and V. G. Malkin
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011)
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O. L. Malkina, A. Křístková, E. Malkin, S. Komorovsky, and V. G. Malkin
Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants
Phys. Chem. Chem. Phys. 13, 16015-16021 (2011)
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O. L. Malkina, S. Komorovsky, L. Visscher, and V. G. Malkin
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?
J. Chem. Phys. 134, 086101 (2011)
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S. Komorovsky, M. Repisky, O. L. Malkina, and V. G. Malkin
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
J. Chem. Phys. 132, 154101 (2010)
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M. Repisky, S. Komorovsky, E. Malkin, O. L. Malkina, and V. G. Malkin
Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Chem. Phys. Lett. 488, 94-97 (2010)
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M. Repisky, S. Komorovsky, O. L. Malkina, and V. G. Malkin
Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework
Chem. Phys. 356, 236-242 (2009)
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S. Komorovsky, M. Repisky, O. L. Malkina, V. G. Malkin, I. Malkin-Ondik, and M. Kaupp
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
J. Chem. Phys. 128, 104101 (2008)
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S. Komorovsky, M. Repisky, O. L. Malkina, and V. G. Malkin
Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensorR
J. Chem. Phys. 124, 084108 (2006)
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Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu