Zobrazeno 1 - 10
of 86
pro vyhledávání: '"and Vladimir G. Malkin"'
Publikováno v:
Journal of the American Chemical Society. 144:10768-10784
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6025dc32865d32e75365514fb604423c
https://doi.org/10.1021/jacs.2c01637
https://doi.org/10.1021/jacs.2c01637
Autor:
Olga L. Malkina, Florian Lemken, James R. Asher, Jean-Cyrille Hierso, Michael Bűhl, Vladimir G. Malkin
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(39)
A new approach to assessing the effect of the transmission of spin-polarization by π-orbitals (π-TSP) is presented. In order to switch off the π-TSP effect, we artificially average the α- and β-densities of the valence π-orbitals when calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::506cccb5f2ded6d2cd0a0a4539a470aa
https://pubmed.ncbi.nlm.nih.gov/36168793
https://pubmed.ncbi.nlm.nih.gov/36168793
Publikováno v:
The Journal of Physical Chemistry A. 121:3580-3587
The close relation between the EPR hyperfine coupling constant and NMR indirect spin-spin coupling constant is well-known. For example, the Karplus-type dependence of hyperfine constants on the dihedral angle, originally proposed for NMR spin-spin co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::586dc62f85a1570b80f1795442447fce
https://doi.org/10.1021/acs.jpca.7b01833
https://doi.org/10.1021/acs.jpca.7b01833
Autor:
Lukas Konecny, Marius Kadek, Michal Repisky, Ulf Ekström, Kenneth Ruud, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp, Elena Malkin, Stanislav Komorovsky
Publikováno v:
The Journal of Chemical Physics. 152:184101
With the increasing interest in compounds containing heavier elements, the experimental and theoretical community requires computationally efficient approaches capable of simultaneous non-perturbative treatment of relativistic, spin-polarization, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1384e14c2f0fe33a9f55e00593fb35af
https://doi.org/10.1063/5.0005094
https://doi.org/10.1063/5.0005094
Publikováno v:
Chemical Physics Letters. 636:46-50
At the 4-component level of theory, the EPR g-tensor is a first-order property, i.e. each component of the g-tensor is an expectation value. This makes visualization of the g-tensor in terms of 3-dimensional real-space functions straightforward. Thes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d3182e7a1d42c4f4d2f84f9e3e6df163
https://doi.org/10.1016/j.cplett.2015.07.002
https://doi.org/10.1016/j.cplett.2015.07.002
Autor:
Michal Repisky, Lukas Konecny, Stanislav Komorovsky, Kenneth Ruud, Marius Kadek, Olga L Malkin, Vladimir G. Malkin
Publikováno v:
Journal of Chemical Theory and Computation. 11:980-991
Accepted manuscript version. Published version at http://doi.org/10.1021/ct501078d. We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6da5825756e588bd75ab016c9ff915b3
https://doi.org/10.1021/ct501078d
https://doi.org/10.1021/ct501078d
Publikováno v:
Journal of Computational Chemistry. 35:1725-1737
A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c4393b7cf9c3513c53b1a35135020ad
https://doi.org/10.1002/jcc.23674
https://doi.org/10.1002/jcc.23674
Publikováno v:
The Journal of Physical Chemistry A. 117:14209-14219
A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44cb3974c5abd2fc294f6c72168e3ca4
https://doi.org/10.1021/jp408389h
https://doi.org/10.1021/jp408389h
Publikováno v:
The Journal of chemical physics. 145(17)
This manuscript describes new phenomena that currently are not taken into account in both experimental EPR spectra interpretations and quantum chemical calculations of EPR parameters. This article presents an argument, with evidence, against the comm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82cafd18f96a95fb5dd1601132da2425
https://pubmed.ncbi.nlm.nih.gov/27825217
https://pubmed.ncbi.nlm.nih.gov/27825217
This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 8 June 2016, available online: http://www.tandfonline.com/10.1080/00268976.2016.1191688. Approaches and programs for calculations of the EPR g-tensor i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1794f8475ac06fb79a57d7c25c34e77c
https://hdl.handle.net/10037/13327
https://hdl.handle.net/10037/13327
