Radical-induced hetero-nuclear mixing and low-field 13C relaxation in solid pyruvic acid

Autor: Hana Kouřilová, Michael Jurkutat, David Peat, Karel Kouřil, Alixander S. Khan, Anthony J. Horsewill, James F. MacDonald, John Owers-Bradley, Benno Meier

Publikováno v: Physical Chemistry Chemical Physics, 24 (46), 28242–28249

Radicals serve as source in dynamic nuclear polarization, but may also act as polarization sink. If the coupling between the electron spins and different nuclear reservoirs is stronger than any of the reservoirs' couplings to the lattice, radicals ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4513ce5023e64be41b63dae6e4a9305d
https://doi.org/10.1039/d2cp04535d

Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule

Autor: Mohamed Aouane, Malcolm H. Levitt, Toomas Rõõm, Tanzeeha Jafari, Mónica Jiménez-Ruiz, Urmas Nagel, Mark C. Walkey, Jyrki Rantaharju, George Razvan Bacanu, Stéphane Rols, Gabriela Hoffman, Richard J. Whitby, Anthony J. Horsewill, A. Shugai

Publikováno v: The Journal of Chemical Physics
'Journal of Chemical Physics ', vol: 155, pages: 144302-1-144302-9 (2021)

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long range. Experime

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::864bdbdf9f5685a2a74fcf9d701b62ea
https://eprints.soton.ac.uk/453081/

The Endofullerene HF@C 60 : Inelastic Neutron Scattering Spectra from Quantum Simulations and Experiment, Validity of the Selection Rule, and Symmetry Breaking

Autor: Salvatore Mamone, Peter M. Felker, Zlatko Bačić, Minzhong Xu, Stéphane Rols, Anthony J. Horsewill, Richard J. Whitby

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (18), pp.5365-5371. ⟨10.1021/acs.jpclett.9b02005⟩

Accurate quantum simulations of the low-temperature inelastic neutron scattering (INS) spectra of HF@C60 are reported for two incident neutron wavelengths. They are distinguished by the rigorous inclusion of symmetry-breaking effects in the treatment

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dcd4d787968b270f189346c7e04fa324
https://hal.archives-ouvertes.fr/hal-03245500

Chapter 16. Quantum Molecular Tunnelling Studied by Field-cycling NMR

Autor: Anthony J. Horsewill

An overview is presented of the applications of fast field-cycling NMR to the study of quantum molecular tunnelling. Both incoherent and coherent tunnelling phenomena are examined. Examples presented include concerted double proton transfer in the hy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d5fd96f691fd924cb9cbcb8ddca91595
https://doi.org/10.1039/9781788012966-00405

Low-field thermal mixing in [1-(13)C] pyruvic acid for brute-force hyperpolarization

Autor: John Owers-Bradley, James G. Kempf, Anthony J. Horsewill, Matthew L. Hirsch, David T. Peat, David G. Gadian

Publikováno v: Physical chemistry chemical physics : PCCP. 18(28)

We detail the process of low-field thermal mixing (LFTM) between (1)H and (13)C nuclei in neat [1-(13)C] pyruvic acid at cryogenic temperatures (4-15 K). Using fast-field-cycling NMR, (1)H nuclei in the molecule were polarized at modest high field (2

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9312067a3f0d381be1def5707f76f4f
https://pubmed.ncbi.nlm.nih.gov/27362505