Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Michal Repiský"'
Publikováno v:
Physical Review A. 95
Source at https://doi.org/10.1103/PhysRevA.95.032509. Spin-exchange optical hyperpolarization of 129Xe gas enhances the signal-to-noise ratio in nuclear magnetic resonance experiments. The governing parameter of the Rb-Xe spin-exchange process, the s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b36bdc4f0751b85e38ce1e8ffb110db
https://doi.org/10.1103/physreva.95.032509
https://doi.org/10.1103/physreva.95.032509
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:
Theoretical Chemistry Accounts. 129:715-725
The electronic g-tensors of a series of V, Cr, Mo, W, Tc, and Re d1 transition-metal complexes have been studied systematically by density functional theory (DFT) methods. The comparison between one-component second-order perturbation theory calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::809ada571b7be9b817d0377a5b1571d1
https://doi.org/10.1007/s00214-011-0951-7
https://doi.org/10.1007/s00214-011-0951-7
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
Publikováno v:
Chemical Physics. 356:236-242
The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin–spin c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76c49568ae7810e74b10b8f8875dff84
https://doi.org/10.1016/j.chemphys.2008.10.037
https://doi.org/10.1016/j.chemphys.2008.10.037
Autor:
Vladimir G. Malkin, Michal Repiský, Michal Sivák, Jaromír Marek, Peter Schwendt, Jana Chrappová
Publikováno v:
Dalton Trans.. :465-473
Two new dinuclear fluoro peroxovanadium(v) complexes, Cs3[V2O2(O2)4F] x H2O (1) and Cs3[V2O2(O2)3F3] x 2HF x H2O (2), were prepared and characterized by elemental analysis, IR spectroscopy, thermal analysis and X-ray crystallography. While the anion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::956c6ff7eec4cabab2f7be84fd645423
https://doi.org/10.1039/b813228c
https://doi.org/10.1039/b813228c
Publikováno v:
AIP Conference Proceedings.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5690d67f47c360e469ab32cfa7b55666
https://doi.org/10.1063/1.4771749
https://doi.org/10.1063/1.4771749
Autor:
Veronika Hrobáriková, Martin Kaupp, Stanislav Komorovský, Peter Hrobárik, Florian Meier, Michal Repiský
Publikováno v:
The journal of physical chemistry. A. 115(22)
State-of-the-art relativistic four-component DFT-GIAO-based calculations of (1)H NMR chemical shifts of a series of 3d, 4d, and 5d transition-metal hydrides have revealed significant spin-orbit-induced heavy atom effects on the hydride shifts, in par
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f624a07982eb3bb8ac2bcf81420d6152
https://pubmed.ncbi.nlm.nih.gov/21591659
https://pubmed.ncbi.nlm.nih.gov/21591659
Publikováno v:
The Journal of chemical physics. 132(15)
A recently developed relativistic four-component density functional method for calculation of nuclear magnetic resonance (NMR) shielding tensors using restricted magnetically balanced basis sets for the small component (mDKS-RMB) was extended to inco
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad8529d0374e7db5e2f8a57a432b39b3
https://pubmed.ncbi.nlm.nih.gov/20423162
https://pubmed.ncbi.nlm.nih.gov/20423162
Publikováno v:
The Journal of Chemical Physics. 137:014311
Relativistic density functional theory (DFT) calculations of nuclear spin-spin coupling constants and shielding constants have been performed for selected transition metal (11th and 12th group of periodic table) and thallium cyanides. The calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f095d3d89b564ffff128428d75b478f
https://doi.org/10.1063/1.4730944
https://doi.org/10.1063/1.4730944