Search Results - "Komorovsky, Stanislav"

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table by Vı́cha, Jan, Novotný, Jan, Komorovsky, Stanislav, Straka, Michal, Kaupp, Martin, Marek, Radek

“…Chemical shifts present crucial information about an NMR spectrum. They show the influence of the chemical environment on the nuclei being probed. Relativistic…”
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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 by Gohr, Sebastian, Hrobárik, Peter, Repiský, Michal, Komorovský, Stanislav, Ruud, Kenneth, Kaupp, Martin

“…The four-component matrix Dirac–Kohn–Sham (mDKS) implementation of EPR g- and hyperfine A-tensor calculations within a restricted kinetic balance framework in…”
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Relativistic Spin–Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained by Vícha, Jan, Komorovsky, Stanislav, Repisky, Michal, Marek, Radek, Straka, Michal

“…The importance of relativistic effects on the NMR parameters in heavy-atom (HA) compounds, particularly the SO-HALA (Spin–Orbit Heavy Atom on the Light Atom)…”
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Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals by Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L, Malkin, Vladimir G

“…A recently developed relativistic four-component density functional method for calculation of nuclear magnetic resonance (NMR) shielding tensors using…”
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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation by Repisky, Michal, Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkin, Olga L, Malkin, Vladimir G, Ruud, Kenneth

“…We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In…”
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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 by Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L, Malkin, Vladimir G, Malkin Ondík, Irina, Kaupp, Martin

“…A new relativistic four-component density functional approach for calculations of NMR shielding tensors has been developed and implemented. It is founded on…”
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Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework by Repiský, Michal, Komorovský, Stanislav, Malkin, Elena, Malkina, Olga L., Malkin, Vladimir G.

“…Relativistic four-component DFT approach is developed and applied for calculations of EPR g-tensors of transition metal complexes including [WO(bdt) 2] − (bdt…”
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Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework by Repiský, Michal, Komorovský, Stanislav, Malkina, Olga L., Malkin, Vladimir G.

“…The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for…”
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NMR shielding and spin-rotation constants in XCO (X = Ni, Pd, Pt) molecules by Demissie, Taye B., Jaszuński, Michał, Malkin, Elena, Komorovský, Stanislav, Ruud, Kenneth

“…Ab initio nonrelativistic and four-component relativistic DFT (density functional theory) methods are combined to study the spin-rotation and absolute nuclear…”
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Four-component relativistic chemical shift calculations of halogenated organic compounds by Demissie, Taye B., Repisky, Michal, Komorovsky, Stanislav, Isaksson, Johan, Svendsen, John S., Dodziuk, Helena, Ruud, Kenneth

“…The calculation of nuclear magnetic resonance (NMR) properties of organic compounds with heavy elements has been a computational challenge due to the…”
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Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model by Hrobárik, Peter, Hrobáriková, Veronika, Meier, Florian, Repiský, Michal, Komorovský, Stanislav, Kaupp, Martin

“…State-of-the-art relativistic four-component DFT-GIAO-based calculations of 1H NMR chemical shifts of a series of 3d, 4d, and 5d transition-metal hydrides have…”
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Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts by Novotny, Jan, Komorovsky, Stanislav, Marek, Radek

“…Conspectus Magnetic resonance techniques represent a fundamental class of spectroscopic methods used in physics, chemistry, biology, and medicine. Electron…”
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Accurate X‑ray Absorption Spectra near L- and M‑Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory by Konecny, Lukas, Vicha, Jan, Komorovsky, Stanislav, Ruud, Kenneth, Repisky, Michal

“…The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO) relativistic effects to be taken into account, particularly near L- and…”
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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 by Konecny, Lukas, Komorovsky, Stanislav, Vicha, Jan, Ruud, Kenneth, Repisky, Michal

“…X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the…”
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Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties by Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkina, Olga L, Ruud, Kenneth, Repisky, Michal

“…The Liouville–von Neumann equation based on the four-component matrix Dirac–Kohn–Sham Hamiltonian is transformed to a quasirelativistic exact two-component…”
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Four-Component Relativistic DFT Calculations of 13C Chemical Shifts of Halogenated Natural Substances by Casella, Girolamo, Bagno, Alessandro, Komorovsky, Stanislav, Repisky, Michal, Saielli, Giacomo

“…We have calculated the 13C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental 13C NMR data…”
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Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations by Novotný, Jan, Sojka, Martin, Komorovsky, Stanislav, Nečas, Marek, Marek, Radek

“…Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs. The central ruthenium atom can be in the oxidation state +2 (e.g.,…”
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Front Cover: Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom (Chem. Eur. J. 24/2022) by Cuyacot, Ben Joseph R., Novotný, Jan, Berger, Raphael J. F., Komorovsky, Stanislav, Marek, Radek

“…An artist′s impression shows relativistic spin—orbit coupling sitting on top of a heavy atom and pulling electron density from a light atom closer to the heavy…”
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General build up of K+ basis and K+2 matrix in the diagonalization approach. Determination of Kramers configuration state functions by Gall, Marián, Bučinský, Lukáš, Komorovsky, Stanislav

“…Algorithms to build the K̂+ basis and K̂+2 matrix representation to obtain the K̂+2 Kramers configuration space functions (KCSFs) via diagonalization will be…”
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General build up of basis and matrix in the diagonalization approach. Determination of Kramers configuration state functions by Gall, Marián, Bučinský, Lukáš, Komorovsky, Stanislav

“…Abstract Algorithms to build the basis and matrix representation to obtain the Kramers configuration space functions (KCSFs) via diagonalization will be…”
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