Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Elena Malkin"'
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:
Molecular Physics. 113:1576-1584
Ab initio nonrelativistic and four-component relativistic DFT (density functional theory) methods are combined to study the spin–rotation and absolute nuclear magnetic resonance (NMR) shielding constants of group 10 transition metal monocarbonyls.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f65b9aab98d2d130d8724bbc3394969f
https://doi.org/10.1080/00268976.2014.993343
https://doi.org/10.1080/00268976.2014.993343
Autor:
Hélène Bolvin, Nathalie Guihéry, Gaëlle Charron, Anne-Laure Barra, Guillaume Rogez, Elena Malkin, Sandra Mazerat, Luke J. Batchelor, Régis Guillot, Talal Mallah
Publikováno v:
Chemistry-A European Journal
Chemistry-A European Journal, Wiley-VCH Verlag, 2016, 22 (47), pp.16850-16862. ⟨10.1002/chem.201602837⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2016, 22 (47), pp.16850-16862. ⟨10.1002/chem.201602837⟩
By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated nickel(II) complexes possessing a symmetry close to C2v, has been investigated. Four complexes have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::288ba2cd78700706528aa57965c02374
https://hal.archives-ouvertes.fr/hal-01412655
https://hal.archives-ouvertes.fr/hal-01412655
Autor:
Gaëlle, Charron, Elena, Malkin, Guillaume, Rogez, Luke J, Batchelor, Sandra, Mazerat, Régis, Guillot, Nathalie, Guihéry, Anne-Laure, Barra, Talal, Mallah, Hélène, Bolvin
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 22(47)
By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated nickel(II) complexes possessing a symmetry close to C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3631a719b84957b17ae212d86e423e94
https://pubmed.ncbi.nlm.nih.gov/27723126
https://pubmed.ncbi.nlm.nih.gov/27723126
Publikováno v:
Chemical Physics Letters. 488:94-97
A relativistic four-component density functional approach based on the use of a restricted kinetically balanced basis (mDKS-RKB) is applied for calculations of electronic g-tensors. The reported approach includes spin-polarization using non-collinear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ec84dda2e23e1d093b105a45dcf2342
https://doi.org/10.1016/j.cplett.2010.01.077
https://doi.org/10.1016/j.cplett.2010.01.077
Accepted manuscript version. Published version at http://doi.org/10.1021/acs.jctc.5b00276. We present an implementation of the nuclear spin–rotation (SR) constants based on the relativistic four-component Dirac–Coulomb Hamiltonian. This formalism
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::928c6990a8ed9279049af889fd21d0cc
https://hdl.handle.net/10037/8736
https://hdl.handle.net/10037/8736
Autor:
Michal Repisky, Elena Malkin, Michał Jaszuński, Piotr Garbacz, Kenneth Ruud, Stanislav Komorovsky, Karol Jackowski, Taye B. Demissie, Włodzimierz Makulski
Publikováno v:
The Journal of chemical physics. 139(23)
The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f766efcc1a7957605a00249a659f1174
https://pubmed.ncbi.nlm.nih.gov/24359362
https://pubmed.ncbi.nlm.nih.gov/24359362
Publikováno v:
The Journal of Chemical Physics. 142:091102
Copyright 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2015, 142 and may be found at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44ad9554ca8d02d4ff1e2964df02cf28
https://doi.org/10.1063/1.4913634
https://doi.org/10.1063/1.4913634
Publikováno v:
Physical chemistry chemical physics : PCCP. 8(35)
A scalar relativistic method to calculate hyperfine coupling tensors at the Douglas-Kroll-Hess level has been extended to incorporate a finite-size nucleus model using a Gaussian charge and magnetic moment distribution. Density functional calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cd8172238e16570113fe18c31825235
https://pubmed.ncbi.nlm.nih.gov/17028696
https://pubmed.ncbi.nlm.nih.gov/17028696
Autor:
Pavel Mach, Michal Repiský, Vladimir G. Malkin, Elena Malkin, Olga L. Malkina, Stanislav Komorovský
Publikováno v:
The Journal of Chemical Physics. 134:044111
The effect of a finite size model for both the nuclear charge and magnetic moment distributions on calculated EPR hyperfine structure have been studied using a relativistic four-component method based on density functional theory. This approach emplo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d0c7a26c07411db0b1a3bb47a773e3b
https://doi.org/10.1063/1.3526263
https://doi.org/10.1063/1.3526263