## 276 Citations

Nuclear Magnetic Resonance Spectroscopy of Endohedral Metallofullerenes with Paramagnetic Metal Ions: Structure Elucidation and Magnetic Anisotropy

- Chemistry
- 2017

Paramagnetic NMR spectroscopy of EMFs with paramagnetic metal ions can deliver information on the structural and magnetic properties of EMFs. For a series of Ce-EMFs, analysis of the temperature…

Structural studies of proteins by paramagnetic solid-state NMR spectroscopy.

- ChemistryJournal of magnetic resonance
- 2015

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).

- Physics, ChemistryPhysical chemistry chemical physics : PCCP
- 2014

The Curie-type contribution to the pNMR relaxation rate is reported, for the first time, using QM calculations together with Redfield relaxation theory, and the isotropic hyperfine coupling as well as nuclear shielding values agree well with experimental measurements.

NMR methods for characterising protein structure in solution and solid state

- Chemistry, Physics
- 2020

Unpaired electrons give rise to spatially dependent paramagnetic phenomena observable by NMR spectroscopy which can be utilised for molecular structure determination. Paramagnetic lanthanide…

Predicting the paramagnet-enhanced NMR relaxation of H2 encapsulated in endofullerene nitroxides by density-functional theory calculations

- ChemistryPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
- 2013

The structure and nuclear magnetic resonance (NMR) spectroscopic properties of some dihydrogen endofullerene nitroxides are investigated by means of density-functional theory (DFT) calculations and relaxation by Fermi contact and Curie mechanisms is predicted to be negligible.

Hyperfine effects in the nuclear magnetic resonance of paramagnetic molecules

- Physics
- 2011

Paramagnetic, or open-shell, systems are often encountered in the context of metalloproteins, and they are also an essential part of molecular magnets. Nuclear magnetic resonance (NMR) spectroscopy…

Calculations of nuclear magnetic shielding in paramagnetic molecules

- Chemistry
- 2003

We propose and evaluate first principles methods for calculating the nuclear shielding tensor in open-shell, paramagnetic molecules, dealing with the case of small spin–orbit coupling that, in turn,…

Paramagnetic constraints: an aid for quick solution structure determination of paramagnetic metalloproteins

- Chemistry
- 2002

Paramagnetism-based constraints for the solution structure determination of metal-containing proteins are introduced and analyzed theoretically to emphasize the amount of information that they…