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The Journal of Chemical Physics|November 17, 2019
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systemsStanislav Komorovsky, Peter J Cherry, Michal Repisky
The Journal of Chemical Physics|November 24, 2019
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculationsLukas Konecny, Michal Repisky, Kenneth Ruud, et al.
Inorganic Chemistry|December 27, 2021
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional TheoryLukas Konecny, Jan Vicha, Stanislav Komorovsky, et al.
Journal of Chemical Theory and Computation|April 21, 2018
Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table ExplainedJan Vícha, Stanislav Komorovsky, Michal Repisky, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 7, 2015
Four-Component Relativistic DFT Calculations of (13)C Chemical Shifts of Halogenated Natural SubstancesGirolamo Casella, Alessandro Bagno, Stanislav Komorovsky, et al.
Inorganic Chemistry|July 14, 2018
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) ComplexesLukáš Jeremias, Jan Novotný, Michal Repisky, et al.
The Journal of Chemical Physics|March 10, 2015
Communication: The absolute shielding scales of oxygen and sulfur revisitedStanislav Komorovsky, Michal Repisky, Elena Malkin, et al.
The Journal of Physical Chemistry. A|May 29, 2020
NMR Spin-Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory-Analysis and VisualizationStanislav Komorovsky, Katarzyna Jakubowska, Paweł Świder, et al.
The Journal of Physical Chemistry. A|February 1, 2023
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 CostLukas Konecny, Stanislav Komorovsky, Jan Vicha, et al.
The Journal of Chemical Physics|December 4, 2018
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopiesLukas Konecny, Marius Kadek, Stanislav Komorovsky, et al.
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