Jiří Mareš
University of Oulu
15 Papers
69 Citations
Jiří Mareš is an academic researcher from University of Oulu. The author has contributed to research in topics: Paramagnetism & Solvation. The author has an hindex of 10, co-authored 15 publications.
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Papers
Magnetic couplings in the chemical shift of paramagnetic NMR.
TL;DR: This work applies the Kurland-McGarvey theory to the NMR shielding of paramagnetic molecules, particularly its special case limited to the ground-state multiplet characterized by zero-field splitting (ZFS) interaction of the form S·D·S, and investigates magnetic couplings as a function of temperature.
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1H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study
TL;DR: The accuracy of this mixed ab initio/DFT approach is very promising for further applications to demanding pNMR problems involving transition metals, suggesting a reassignment of the signals.
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Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles
Ladislav Benda,Ladislav Benda,Jiří Mareš,Enrico Ravera,Giacomo Parigi,Claudio Luchinat,Martin Kaupp,Juha Vaara +7 more
TL;DR: Ab’initio quantum-chemical methods and a modern version of the Kurland-McGarvey approach for paramagnetic NMR (pNMR) shifts in the presence of zero-field splitting (ZFS) together provide accurate predictions of all PCSs in a metalloprotein (high-spin cobalt-substituted MMP-12 as a test case).
Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems.
TL;DR: This mixed ab initio/DFT technique, with a fully relativistic method used for the critical HFC tensor, should be useful for the treatment of both electron correlation and relatvistic effects at a reasonable computational cost to compute the pNMR shielding tensors in transition metal systems.
Magnetic Properties of Ni2+(aq) from First Principles
TL;DR: The aqueous solution of the Ni(2+) ion was investigated using a first principles molecular dynamics (FPMD) simulation based on periodic density-functional theory (DFT) calculations and the evolution of the pNMR properties through the first and second solvation shells of the ion, toward the bulk solvent is discussed.
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