Michal Repisky
Marc Joosten,
Michal Repisky,
Marius Kadek,
Pekka Pyykkö,
Kenneth Ruud
:
Electric field gradients at the nuclei from all-electron four-component relativistic density functional theory using Gaussian-type orbitals
Marius Kadek,
Lukas Konecny,
Michal Repisky
:
Relativistic Real-Time Methods
Lukas Konecny,
Stanislav Komorovsky,
Jan Vicha,
Kenneth Ruud,
Michal Repisky
:
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
Torsha Moitra,
Lukas Konecny,
Marius Kadek,
Angel Rubio,
Michal Repisky
:
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Eirill Strand Hauge,
Håkon Emil Kristiansen,
Lukas Konecny,
Marius Kadek,
Michal Repisky,
Thomas Bondo Pedersen
:
Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Marius Kadek,
Baokai Wang,
Marc Joosten,
Wei-Chi Chiu,
Francois Mairesse,
Michal Repisky
et al.:
Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Stefan Knecht,
Michal Repisky,
Hans Jørgen Aagaard Jensen,
Trond Saue
:
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Debora Misenkova,
Florian Lemken,
Michal Repisky,
Jozef Noga,
Olga L. Malkina,
Stanislav Komorovsky
:
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
Martin Sojka,
Jan Chyba,
Shib Shankar Paul,
Karolina Wawrocka,
Katerina Honigova,
Ben Joseph R. Cuyacot
et al.:
Supramolecular coronation of platinum(II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects
Bruno Senjean,
Souloke Sen,
Michal Repisky,
Gerald Knizia,
Lucas Visscher
:
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
Johann V. Pototschnig,
Anastasios Papadopoulos,
Dmitry I. Lyakh,
Michal Repisky,
Loïc Halbert,
Andre Severo Pereira Gomes
et al.:
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
Lukas Konecny,
Jan Vicha,
Stanislav Komorovsky,
Kenneth Ruud,
Michal Repisky
:
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
Stanislav Komorovsky,
Katarzyna Jakubowska,
Paweł Świder,
Michal Repisky,
Michał Jaszuński
:
NMR Spin–Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory—Analysis and Visualization
Journal of Physical Chemistry A 2020 DOI
Abril C Castro,
David Balcells,
Michal Repisky,
Trygve Helgaker,
Michele Cascella
:
First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics
Michal Repisky,
Stanislav Komorovsky,
Marius Kadek,
Lukas Konecny,
Ulf Egil Ekström,
Elena Malkin
et al.:
ReSpect: Relativistic spectroscopy DFT program package
Andrej Antušek,
Michal Repisky
:
NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei
Physical Chemistry, Chemical Physics - PCCP 2020 DOI
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions
Abril C. Castro,
Heike Fliegl,
Michele Cascella,
Trygve Helgaker,
Michal Repisky,
Stanislav Komorovsky
et al.:
Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations
Lukas Konecny,
Michal Repisky,
Kenneth Ruud,
Stanislav Komorovsky
:
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
Stanislav Komorovsky,
Peter J. Cherry,
Michal Repisky
:
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
Jan Vicha,
Stanislav Komorovsky,
Michal Repisky,
Radek Marek,
Michal Straka
:
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 DOI
Lukas Konecny,
Marius Kadek,
Stanislav Komorovsky,
Kenneth Ruud,
Michal Repisky
:
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
Lukas Jeremias,
Jan Novotny,
Michal Repisky,
Stanislav Komorovsky,
Radek Marek
:
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
Inorganic Chemistry 2018 DOI
Benjamin Helmich-Paris,
Michal Repisky,
Lucas Visscher
:
Relativistic Cholesky-decomposed density matrix MP2
Chemical Physics 2018 DOI
Andrej Antušek,
Michal Repisky,
Michal Jaszunski,
Karol Jackowski,
Włodzimierz Makulski,
Maria Misiak
:
Nuclear magnetic dipole moment of Bi-209 from NMR experiments
Physical Review A. Atomic, Molecular, and Optical Physics (PRA) 2018 DOI
Roberto Di Remigio,
Michal Repisky,
Stanislav Komorovsky,
Peter Hrobárik,
Luca Frediani,
Kenneth Ruud
:
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Jan Novotny,
Jan Vicha,
Pankaj L Bora,
Michal Repisky,
Michal Straka,
Stanislav Komorovsky
et al.:
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Matti Hanni,
Perttu Lantto,
Michal Repisky,
Jiri Mares,
Brian Saam,
Juha Vaara
:
Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization
Pi A. B. Haase,
Michal Repisky,
Stanislav Komorovsky,
Jesper Bendix,
Stephan P. A. Sauer
:
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2- and [IrF6]2-
Michal Repisky
:
Modern exact two-component Hamiltonians for relativistic quantum chemistry and physics: two-electron picture-change corrections made simple
2024
Michal Repisky
:
Modern Exact Two-Component Hamiltonians for Relativistic Quantum Chemistry and Physics: Two-Electron Picture Change Corrections Made Simple
2024
Lukas Konecny,
Valeriia Kosheleva,
Michal Repisky,
Heiko Appel,
Michael Ruggenthaler,
Angel Rubio
:
Relativistic linear response QEDFT
2024
Torsha Moitra,
Lukas Konecny,
Marius Kadek,
Angel Rubio,
Michal Repisky
:
Relativistic real-time time dependent density functional theory for valence and core level attosecond transient absorption spectroscopy
2023 SAMMENDRAG
Lukas Konecny,
Stanislav Komorovsky,
Kenneth Ruud,
Michal Repisky
:
Relativistic TDDFT allows prediction and interpretation of XAS spectra near heavy metal L- and M-edges
2022
Michal Repisky
:
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
2022
Michal Repisky,
Lukas Konecny,
Torsha Moitra,
Marius Kadek,
Kenneth Ruud
:
Modern X-ray spectroscopies with atomic mean-field X2C Hamiltonians
2022
Lukas Konecny,
Stanislav Komorovsky,
Kenneth Ruud,
Michal Repisky
:
Relativistic TDDFT allows prediction and interpretation of XAS spectra near heavy metal L- and M-edges
2022
Marius Kadek,
Marc Joosten,
Michal Repisky,
Kenneth Ruud
:
Four-component Dirac-Kohn-Sham theory for relativistic band structures of periodic systems based on Gaussian-type orbitals
2020
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
Full-potential relativistic four-component Dirac-Kohn-Sham method for periodic systems using Gaussian-type functions
2019 SAMMENDRAG
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions
2019
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
All-electron relativistic four-component Dirac-Kohn-Sham theory for solids using Gaussian-type functions
2019
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions
2019
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
All-electron fully relativistic Kohn–Sham theory for solids using Gaussian-type basis functions
2019
Lukas Konecny,
Michal Repisky,
Kenneth Ruud,
Stanislav Komorovsky
:
Relativistic four-component linear damped response time-dependent density functional theory
2019
Lukas Konecny,
Marius Kadek,
Kenneth Ruud,
Michal Repisky
:
Relativistic real-time time-dependent density functional theory for molecular properties
2019
Lukas Konecny,
Marius Kadek,
Mehboob Alam,
Kenneth Ruud,
Michal Repisky
:
Calculation of Molecular Properties Using Relativistic Real-Time TDDFT
2019
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
4-component relativistic calculations with periodic boundary conditions
2017
Marius Kadek,
Michal Repisky,
Kenneth Ruud
:
4-component relativistic calculations with periodic boundary conditions
2017
Michal Repisky
:
Real-time propagation of the Kohn-Sham density matrix; a means to determine X-ray absorption spectra
2017
Stanislav Komorovsky,
Michal Repisky
:
New quantum number for the many-electron Dirac-Coulomb
Hamiltonian: Theory and first applications
2017
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