Items where Author is "Pickard, Chris J."

Hua, Xiao and Eggeman, Alexander S. and Castillo-Martínez, Elizabeth and Robert, Rosa and Geddes, Harry S. and Lu, Ziheng and Pickard, Chris J. and Meng, Wei and Wiaderek, Kamila M. and Pereira, Nathalie and Amatucci, Glenn G. and Midgley, Paul A. and Chapman, Karena W. and Steiner, Ullrich and Goodwin, Andrew L. and Grey, Clare P. (2021) Revisiting metal fluorides as lithium-ion battery cathodes. Nature Materials, 20. pp. 841-850. ISSN 1476-1122

McKay, David and Moran, Robert F. and Dawson, Daniel M. and Griffin, John M. and Sturniolo, Simone and Pickard, Chris J. and Berry, Andrew J. and Ashbrook, Sharon E. (2019) A Picture of Disorder in Hydrous Wadsleyite - Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching. Journal of the American Chemical Society, 141 (7). pp. 3024-3036. ISSN 0002-7863

Moran, Robert F. and McKay, David and Pickard, Chris J. and Berry, Andrew J. and Griffin, John Matthew and Ashbrook, Sharon E. (2016) Hunting for hydrogen : random structure searching and prediction of NMR parameters of hydrous wadsleyite. Physical Chemistry Chemical Physics, 18 (15). pp. 10173-10181. ISSN 1463-9076

Drummond, Neil D. and Monserrat, Bartomeu and Lloyd-Williams, Jonathan H. and Rios, P. Lopez and Pickard, Chris J. and Needs, R. J. (2015) Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures. Nature Communications, 6: 7794. ISSN 2041-1723

Monserrat, Bartomeu and Drummond, Neil and Pickard, Chris J. and Needs, R. J. (2014) Electron-phonon coupling and the metallization of solid helium at terapascal pressures. Physical review letters, 112 (5): 055504. ISSN 0031-9007

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

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

Griffin, John M. and Wimperis, Stephen and Berry, Andrew J. and Pickard, Chris J. and Ashbrook, Sharon E. (2009) Solid-State O-17 NMR Spectroscopy of Hydrous Magnesium Silicates : Evidence for Proton Dynamics. The Journal of Physical Chemistry C, 113 (1). pp. 465-471. ISSN 1932-7447

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