Jonathan Yates
Jonathan Yates
Department of Materials, University of Oxford
Verified email at materials.ox.ac.uk - Homepage
TitleCited byYear
wannier90: A tool for obtaining maximally-localised Wannier functions
AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari
Computer physics communications 178 (9), 685-699, 2008
17742008
Maximally localized Wannier functions: Theory and applications
N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt
Reviews of Modern Physics 84 (4), 1419, 2012
11232012
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
JR Yates, CJ Pickard, F Mauri
Physical Review B 76 (2), 024401, 2007
6192007
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari
Computer Physics Communications 185 (8), 2309-2310, 2014
4452014
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View
C Bonhomme, C Gervais, F Babonneau, C Coelho, F Pourpoint, T Azaïs, ...
Chemical Reviews 112 (11), 5733-5779, 2012
3382012
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
3292016
Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
X Wang, JR Yates, I Souza, D Vanderbilt
Physical Review B 74 (19), 195118, 2006
2402006
Spectral and Fermi surface properties from Wannier interpolation
JR Yates, X Wang, D Vanderbilt, I Souza
Physical Review B 75 (19), 195121, 2007
1902007
Chemical shift computations on a crystallographic basis: some reflections and comments
RK Harris, P Hodgkinson, CJ Pickard, JR Yates, V Zorin
Magnetic Resonance in Chemistry 45 (S1), S174-S186, 2007
1872007
An Investigation of Weak CH⊙⊙⊙ O Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy
JR Yates, TN Pham, CJ Pickard, F Mauri, AM Amado, AM Gil, SP Brown
Journal of the American Chemical Society 127 (29), 10216-10220, 2005
1802005
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
JR Yates, SE Dobbins, CJ Pickard, F Mauri, PY Ghi, RK Harris
Physical Chemistry Chemical Physics 7 (7), 1402-1407, 2005
1432005
Density functional theory in the solid state
PJ Hasnip, K Refson, MIJ Probert, JR Yates, SJ Clark, CJ Pickard
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014
1332014
Electron-phonon interaction via electronic and lattice Wannier functions: superconductivity in boron-doped diamond reexamined
F Giustino, JR Yates, I Souza, ML Cohen, SG Louie
Physical review letters 98 (4), 47005, 2007
1292007
Structural studies of the polymorphs of carbamazepine, its dihydrate, and two solvates
RK Harris, PY Ghi, H Puschmann, DC Apperley, UJ Griesser, ...
Organic process research & development 9 (6), 902-910, 2005
1162005
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
V Milman, K Refson, SJ Clark, CJ Pickard, JR Yates, SP Gao, PJ Hasnip, ...
Journal of Molecular Structure: THEOCHEM 954 (1-3), 22-35, 2010
1112010
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
AC Uldry, JM Griffin, JR Yates, M Pérez-Torralba, MD Santa María, ...
Journal of the American Chemical Society 130 (3), 945-954, 2008
1102008
NMR crystallography of oxybuprocaine hydrochloride, Modification II
RK Harris, S Cadars, L Emsley, JR Yates, CJ Pickard, RKR Jetti, ...
Physical Chemistry Chemical Physics 9 (3), 360-368, 2007
982007
Fermi-surface calculation of the anomalous Hall conductivity
X Wang, D Vanderbilt, JR Yates, I Souza
Physical Review B 76 (19), 195109, 2007
962007
Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs
JR Yates, CJ Pickard, MC Payne, R Dupree, M Profeta, F Mauri
The Journal of Physical Chemistry A 108 (28), 6032-6037, 2004
892004
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation
JR Yates, CJ Pickard, MC Payne, F Mauri
The Journal of chemical physics 118 (13), 5746-5753, 2003
842003
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Articles 1–20