Zobrazeno 1 - 10 of 47 pro vyhledávání: '"Stanislav Komorovsky"'
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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
Autor: Kenneth Ruud, Stanislav Komorovsky, Michal Repisky, Lukas Konecny, Jan Vícha
Publikováno v: Inorganic Chemistry
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 M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac-Coulom
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::014dc031f906ab1cf0284550875324a6
https://doi.org/10.1021/acs.inorgchem.1c02412
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3
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
Autor: Lukas Konecny, Stanislav Komorovsky, Jan Vicha, Kenneth Ruud, Michal Repisky
Publikováno v: Journal of Physical Chemistry A
The Journal of Physical Chemistry A
X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::294478c4551ad5f58819fb3cb5f12c69
http://arxiv.org/abs/2211.16378
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4
Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom
Autor: Raphael J F Berger, Ben Joseph Cuyacot, Stanislav Komorovsky, Radek Marek, Jan Novotny
Publikováno v: Chemistry – A European Journal. 28
Relativistic effects are known to alter the chemical bonds and spectroscopic properties of heavy-element compounds. In this work, we introduce the concept of spin-orbit (SO) electronegativity of a heavy atom, as reflected by an SO-induced change in t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa75959876053f4846e5f8bbc43f9333
https://doi.org/10.1002/chem.202200966
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6
NMR Spin–Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory—Analysis and Visualization
Autor: Stanislav Komorovsky, Michal Repisky, Paweł Świder, Michał Jaszuński, Katarzyna Jakubowska
Publikováno v: The Journal of Physical Chemistry A. 124:5157-5169
An unambiguous assignment of coupling pathways plays an important role in the description and rationalization of NMR indirect spin-spin coupling constants (SSCCs). Unfortunately, the SSCC analysis and visualization tools currently available to quantu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab8401e2b3c8bbd1c1e34c9acf599eca
https://doi.org/10.1021/acs.jpca.0c02807
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7
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
Autor: Debora Misenkova, Florian Lemken, Michal Repisky, Jozef Noga, Olga L. Malkina, Stanislav Komorovsky
Four-component relativistic treatments of the electron paramagnetic resonance g-tensor have so far been based on a common gauge origin and a restricted kinetically balanced basis. The results of such calculations are prone to exhibit a dependence on
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0a2e79a0162e7d9349e566cb880d54d
https://hdl.handle.net/10037/27406
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8
Crystal and Substituent Effects on Paramagnetic NMR Shifts in Transition-Metal Complexes
Autor: Ivo Heinmaa, Jan Novotný, Stanislav Komorovsky, Lukáš Jeremias, Patrick R. Nimax, Radek Marek
Publikováno v: Inorganic chemistry. 60(13)
Nuclear magnetic resonance (NMR) spectroscopy of paramagnetic molecules provides detailed information about their molecular and electron-spin structure. The paramagnetic NMR spectrum is a very rich source of information about the hyperfine interactio
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43d637c56a6ff002e5168b7d0427391c
https://pubmed.ncbi.nlm.nih.gov/34133172
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9
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
Autor: Jacques K. Desmarais, Stanislav Komorovsky, Jean-Pierre Flament, Alessandro Erba
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (20), pp.204110. ⟨10.1063/5.0051447⟩
International audience; We revise formal and numerical aspects of collinear and non-collinear density functional theories in the context of a two-component self-consistent treatment of spin–orbit coupling. Theoretical and numerical analyses of the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53d253c88a4070ae48157d0a118c8376
http://hdl.handle.net/2318/1829707
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10
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Autor: Stanislav Komorovsky, Jan Novotný, Jan Vícha, Michal Straka, Martin Kaupp, Radek Marek
Publikováno v: Chemical reviews. 120(15)
Chemical shifts present crucial information about an NMR spectrum. They show the influence of the chemical environment on the nuclei being probed. Relativistic effects caused by the presence of an atom of a heavy element in a compound can appreciably
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcc3ec611275c2376c371692e4e42cb3
https://pubmed.ncbi.nlm.nih.gov/32574047
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