Jonathan Yates

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Chris J. PickardSir Alan Cottrell Professor of Materials Science, University of CambridgeVerified email at cam.ac.uk
David VanderbiltProfessor of Physics and Astronomy, Rutgers UniversityVerified email at physics.rutgers.edu
Francesco MauriSapienza Università di RomaVerified email at uniroma1.it
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
Arash MostofiDepartments of Materials and Physics, Imperial College LondonVerified email at imperial.ac.uk
R J NichollsDepartment of Materials, University of OxfordVerified email at materials.ox.ac.uk
Keith RefsonISIS Facility, Science and Technology Facilities Council, Harwell Campus, Chilton, Didcot, Oxon OX11Verified email at stfc.ac.uk
Giovanni PizziLaboratory for Materials Simulations, Paul Scherrer Institute (PSI), Villigen PSI, SwitzerlandVerified email at psi.ch
Sharon E AshbrookProfessor of Chemistry, University of St AndrewsVerified email at st-andrews.ac.uk
John M GriffinLancaster UniversityVerified email at lancaster.ac.uk
Paul HodgkinsonDurham UniversityVerified email at durham.ac.uk
Dominique MassiotDirecteur de Recherche CNRS - CEMHTI CNRS UPR3079 - OrléansVerified email at cnrs-orleans.fr
Peter NellistProfessor of Materials, University of OxfordVerified email at materials.ox.ac.uk
Tim GreenGoogle DeepMindVerified email at google.com
christian BONHOMMEprofesseur de chimie, Université Pierre et Marie CurieVerified email at upmc.fr
Stewart ClarkProfessor of Physics, University of DurhamVerified email at durham.ac.uk
Matt ProbertUniversity of YorkVerified email at york.ac.uk
Phil HasnipUniversity of YorkVerified email at york.ac.uk
Andrew James MorrisUniversity of BirminghamVerified email at bham.ac.uk
Albert P. BartokUniversity of WarwickVerified email at warwick.ac.uk

Jonathan Yates

Department of Materials, University of Oxford

Verified email at materials.ox.ac.uk - Homepage

Computational Materials Science solid-state NMR EELS


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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	3462	2008
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	2710	2012
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	1772	2014
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	1299*	2016
Wannier90 as a community code: new features and applications G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ... Journal of Physics: Condensed Matter 32 (16), 165902, 2020	1020	2020
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials JR Yates, CJ Pickard, F Mauri Physical Review B 76 (2), 024401, 2007	968	2007
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	517	2012
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	497	2006
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	388	2014
Spectral and Fermi surface properties from Wannier interpolation JR Yates, X Wang, D Vanderbilt, I Souza Physical Review B 75 (19), 195121, 2007	332	2007
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	236	2007
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	223	2010
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	210	2005
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	170	2007
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	162	2005
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	162	2005
Fermi-surface calculation of the anomalous Hall conductivity X Wang, D Vanderbilt, JR Yates, I Souza Physical Review B 76 (19), 195109, 2007	154	2007
Regularized SCAN functional AP Bartók, JR Yates The Journal of chemical physics 150 (16), 161101, 2019	153	2019
OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes AJ Morris, RJ Nicholls, CJ Pickard, JR Yates Computer Physics Communications 185 (5), 1477-1485, 2014	148	2014
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	136	2008

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