Yates, Jonathan - University of Oxford - Department of Materials

研究领域

My research lies in the field of computational electronic structure theory. In brief, it is the development of new theoretical methods, their implementatio into easy to use computer packages, and finally their application to novel scientific problems. A major theme of my research has been the development of computational methods to interpret solid-state Nuclear Magnetic Resonance (NMR) experiments. Applications have included pharmaceutical compounds, (bio)minerals and glasses. Further work has involved the development of techniques to interpret Electron Energy Loss Spectroscopy (EELS) with applications to nano-structured materials and interfaces.

近期论文

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High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and Sharon E. Ashbrook J. Am. Chem. Soc. (2010) Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals Mikhail Kibalchenko, Jonathan R. Yates, Carlo Massobrio, and Alfredo Pasquarello Phys. Rev. B 82, 020202 (Rapid Comm.) (2010) Prediction of NMR J-coupling in solids with the planewave pseudopotential approach Jonathan R. Yates Magn. Reson. Chem (2010) Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State Itzam De Gortari, Guillem Portella, Xavier Salvatella, Vikram S. Bajaj, Patrick C. A. van der Wel, Jonathan R. Yates, Matthew D. Segall, Chris J. Pickard, Mike C. Payne and Michele Vendruscolo J. Am. Chem. Soc. 132, 5993 (2010) Natural Abundance 25Mg Solid-State NMR of Mg Oxyanion Systems: A Combined Experimental and Computational Study Lindsay S. Cahill, John V. Hanna, Alan Wong, Jair C. C. Freitas, Jonathan R. Yates, Robin K. Harris, Mark E. Smith Chem. Eur. J. 15, 9785 (2009) Probing Heteronuclear 15N-17O and 13C-17O Connectivities and Proximities by Solid-State NMR Spectroscopy Ivan Hung, Anne-Christine Uldry, Johanna Becker-Baldus, Amy Webber, Alan Wong, Mark Smith, Sian Joyce, Jonathan Yates, Chris Pickard, Ray Dupree, Steven Brown J. Am. Chem. Soc., 131, 1820 (2009) Density-Functional theory calculations of hydrogen bond mediated NMR J-coupling in the solid-state; Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Steven P. Brown; J. Am. Chem. Soc., 130, 12663 (2008)