Items where Author is "Yates, Jonathan R."

Ashbrook, Sharon E. and Beran, Gregory J.O. and Blahut, Jan and Blanc, Frédéric and Brammer, Lee and Brough, Harry and Brown, Steven P. and Bornes, Carlos and Charpentier, Thibault and Dracinsky, Martin and Dudek, Marta K. and Emsley, Lyndon and Fellowes, Thomas and Gervais, Christel and Griffith, Kent J. and Griffin, John and Goward, Gillian R. and Hodgkinson, Paul and Hughes, Colan E. and Hope, Michael A. and Köcher, Simone S. and Laurencin, Danielle and Li, Zhiyuan and Lill, Sten O.Nilsson and Morris, Andrew J. and Mueller, Leonard J. and Yates, Jonathan R. (2025) Challenges and opportunities for NMR calculations : general discussion. Faraday Discussions, 255. ISSN 1359-6640

Rees, Gregory J. and Pitak, Mateusz B. and Lari, Alberth and Day, Stephen P. and Yates, Jonathan R. and Gierth, Peter and Barnsley, Kristian and Smith, Mark E. and Coles, Simon J. and Hanna, John V. and Wallis, John D. (2021) Mapping of N−C Bond Formation from a Series of Crystalline Peri‐Substituted Naphthalenes by Charge Density and Solid‐State NMR Methodologies. Angewandte Chemie International Edition, 60 (44). pp. 23878-23884. ISSN 1433-7851

Rees, Gregory J. and Pitak, Mateusz B. and Lari, Alberth and Day, Stephen P. and Yates, Jonathan R. and Gierth, Peter and Barnsley, Kristian and Smith, Mark E. and Coles, Simon J. and Hanna, John V. and Wallis, John D. (2021) Mapping of N−C Bond Formation from a Series of Crystalline Peri‐Substituted Naphthalenes by Charge Density and Solid‐State NMR Methodologies. Angewandte Chemie, 133 (44). pp. 24071-24077. ISSN 0044-8249

Bonhomme, Christian and Gervais, Christel and Babonneau, Florence and Coelho, Cristina and Pourpoint, Frederique and Azais, Thierry and Ashbrook, Sharon E. and Griffin, John M. and Yates, Jonathan R. and Mauri, Francesco and Pickard, Chris J. (2012) First-principles calculation of NMR parameters using the gauge including projector augmented wave method : a chemist's point of view. Chemical Society Reviews, 112 (11). pp. 5733-5779. ISSN 0306-0012

Wong, Alan and Howes, Andy P. and Yates, Jonathan R. and Anthony, Watts and Anupõld, Tiit and Past, Jaan and Samoson, Ago and Dupree, Ray and Smith, Mark E. (2011) Ultra-high resolution 17O solid-state NMR spectroscopy of biomolecules : a comprehensive spectral analysis of monosodium L-glutamate·monohydrate. Physical Chemistry Chemical Physics, 13 (26). pp. 12213-12224. ISSN 1463-9084

Griffin, John M. and Yates, Jonathan R. and Berry, Andrew J. and Wimperis, Stephen and Ashbrook, Sharon E. (2010) High-resolution F-19 MAS NMR spectroscopy : structural disorder and unusual J couplings in a fluorinated hydroxy-silicate. Journal of the American Chemical Society, 132 (44). pp. 15651-15660. ISSN 0002-7863

Webber, Amy L. and Elena, Benedicte and Griffin, John M. and Yates, Jonathan R. and Pham, Tran N. and Mauri, Francesco and Pickard, Chris J. and Gil, Ana M. and Stein, Robin and Lesage, Anne and Emsley, Lyndon and Brown, Steven P. (2010) Complete H-1 resonance assignment of beta-maltose from H-1-H-1 DQ-SQ CRAMPS and H-1 (DQ-DUMBO)-C-13 SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations. Physical Chemistry Chemical Physics, 12 (26). pp. 6970-6983. ISSN 1463-9076

Hung, Ivan and Uldry, Anne-Christine and Becker-Baldus, Johanna and Webber, Amy L. and Wong, Alan and Smith, Mark E. and Joyce, Sin A. and Yates, Jonathan R. and Pickard, Chris J. and Dupree, Ray and Brown, Steven P. (2009) Probing heteronuclear N-15-O-17 and C-13-O-17 connectivities and proximities by solid-state NMR spectroscopy. Journal of the American Chemical Society, 131 (5). pp. 1820-1834. ISSN 1520-5126

Cahill, Lindsay S. and Hanna, John V. and Wong, Alan and Freitas, Jair C. C. and Yates, Jonathan R. and Harris, Robin K. and Smith, Mark E. (2009) Natural abundance Mg-25 solid-state NMR of Mg oxyanion systems : a combined experimental and computational study. Chemistry - A European Journal, 15 (38). pp. 9785-9798. ISSN 1521-3765

Uldry, Anne-Christine and Griffin, John M. and Yates, Jonathan R. and Perez-Torralba, Marta and Maria, M. Dolores Santa and Webber, Amy L. and Beaumont, Maximus L. L. and Samoson, Ago and Claramunt, Rosa Maria and Pickard, Chris J. and Brown, Steven P. (2008) Quantifying weak hydrogen bonding in uracil and 4-cyano-4 '-ethynylbiphenyl : a combined computational and experimental investigation of NMR chemical shifts in the solid state. Journal of the American Chemical Society, 130 (3). pp. 945-954. ISSN 0002-7863