Zobrazeno 1 - 10
of 100
pro vyhledávání: '"Olga L, Malkina"'
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
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
https://hdl.handle.net/10037/27406
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
Autor:
Phillip S. Nejman, Brian A. Chalmers, Eden I. Portman, David B. Cordes, Michael Bühl, Ben L. Griffiths, J. Derek Woollins, Olga L. Malkina, Kenny J. H. Fan, Adrian M. Felaar, Emma-Jane L. Gordon, Alice V. Llewellyn, Alexandra M. Z. Slawin, Petr Kilian
This work was financially supported by the EPSRC (EP/M506631/1, EP/L505079/1) and COST action SM1302 SIPs. M.B. would like to thank EaStCHEM and the School of Chemistry for support; O. L. M. acknowledges financial support from the Grant Agency of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89e36affedb993c1458602de089bee29
https://hdl.handle.net/10023/17243
https://hdl.handle.net/10023/17243
Autor:
Brian A, Chalmers, Phillip S, Nejman, Alice V, Llewellyn, Adrian M, Felaar, Ben L, Griffiths, Eden I, Portman, Emma-Jane L, Gordon, Kenny J H, Fan, J Derek, Woollins, M, Bühl, Olga L, Malkina, David B, Cordes, Alexandra M Z, Slawin, Petr, Kilian
Publikováno v:
Inorganic chemistry. 57(6)
A series of representative late d-block metal complexes bearing a rigid bis(phosphine) ligand, iPr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7c435dbdf81db385ffb2e53d2c8412a3
https://pubmed.ncbi.nlm.nih.gov/29517228
https://pubmed.ncbi.nlm.nih.gov/29517228
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:
Ivo Starý, Michal Buchta, Martin Dračínský, Miloš Buděšínský, Olga L. Malkina, Jana Vacek-Chocholoušová, Irena G. Stará
Publikováno v:
Chemical Science
Through-space NMR indirect couplings between hydrogen atoms formally separated by 18 covalent bonds have been detected. The coupling pathway has been visualised and analysed by computational methods.
“Through-space” indirect spin–spin coup
“Through-space” indirect spin–spin coup
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3858d1ac381ea8c2b567d5c39feda39
https://pubmed.ncbi.nlm.nih.gov/30319744
https://pubmed.ncbi.nlm.nih.gov/30319744
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