Field-dependent paramagnetic relaxation enhancement in solutions of Ni(II): What happens above the NMR proton frequency of 1 GHz?

Autor: Danuta Kruk, Mladen Horvatić, Michael Odelius, Pascal H. Fries, Claude Berthier, H. Stork, Andrei V. Egorov, Jozef Kowalewski, Steffen Krämer

Publikováno v: Journal of Magnetic Resonance
Journal of Magnetic Resonance, Elsevier, 2020, 314, pp.106737. ⟨10.1016/j.jmr.2020.106737⟩
Journal of Magnetic Resonance, 2020, 314, pp.106737. ⟨10.1016/j.jmr.2020.106737⟩

International audience; An extended set of paramagnetic relaxation enhancement (PRE) data, up to the field of 32.9 Tesla, is reported for protons in an acidified aqueous solution of a Ni(II) salt in the presence and in the absence of added glycerol.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7e4761db4193653be06364be1455e3b
https://hal.archives-ouvertes.fr/hal-02576102/document

Spectral density mapping at multiple magnetic fields suitable for 13C NMR relaxation studies

Autor: Pavel Kadeřávek, Mária Šoltésová, Jozef Kowalewski, Josef Chmelík, Göran Widmalm, Jana Pavlíková Přecechtělová, Petr Padrta, Radovan Fiala, Vladimír Sklenář, Pavel Srb, Lukáš Žídek, Vojtěch Zapletal

Publikováno v: Journal of Magnetic Resonance. 266:23-40

Standard spectral density mapping protocols, well suited for the analysis of (15)N relaxation rates, introduce significant systematic errors when applied to (13)C relaxation data, especially if the dynamics is dominated by motions with short correlat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dbad03024e0aeba44e81d6d40108ee95
https://doi.org/10.1016/j.jmr.2016.02.016

An $ab$ $initio$ CASSCF study of Zero Field Splitting Fluctuations in the Octet Ground State of Aqueous [Gd(III)(HPDO3A)(H$_2$O)]

Autor: Rodolphe Pollet, Michael Odelius, Rodolphe Vuilleumier, Jozef Kowalewski, Shehryar Khan

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.244306. ⟨10.1063/1.5010347⟩
Journal of Chemical Physics, 2017, 147, pp.244306. ⟨10.1063/1.5010347⟩

International audience; In this work we present $ab$ $initio$ calculations of the zero-field splitting (ZFS) of a gadolinium complex[Gd(III)(HPDO3A)(H$_2$O)] sampled from an ab initio molecular dynamics (AIMD) simulation. We perform both post-Hartree

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de659947c1e6ffa5aa7dc72616e97aa1
https://hal-cea.archives-ouvertes.fr/cea-01675442/document

Host-guest complexes between cryptophane-C and chloromethanes revisited

Autor: Zoltan Takacs, Mária Šoltésová, Thierry Brotin, Jan Lang, Jozef Kowalewski, Jean-Pierre Dutasta

Publikováno v: Magnetic Resonance in Chemistry. 51:19-31

Cryptophane-C is composed of two nonequivalent cyclotribenzylene caps, one of which contains methoxy group substituents on the phenyl rings. The two caps are connected by three OCH2CH2O linkers in an anti arrangement. Host–guest complexes of crypto

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::45ad3d9916945c5679c9d14083578165
https://doi.org/10.1002/mrc.3898

Extensive NMRD studies of Ni(II) salt solutions in water and water–glycerol mixtures

Autor: Per-Olof Westlund, Danuta Kruk, Aatto Laaksonen, Andrei V. Egorov, Giacomo Parigi, Jozef Kowalewski, S Nikkhou Aski

Publikováno v: Journal of Magnetic Resonance. 195:103-111

Aqueous solutions of simple nickel(II) salts are a classical test case for theories of the paramagnetic relaxation enhancement (PRE) and its dependence on the magnetic field (nuclear magnetic relaxation dispersion, NMRD), going back to late fifties.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dbcf6340365f706bdd5c7aa74eabe11
https://doi.org/10.1016/j.jmr.2008.08.011