| 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 | 3751 | 2008 |
| Maximally localized Wannier functions: Theory and applications N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt Reviews of Modern Physics 84 (4), 1419-1475, 2012 | 2976 | 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 | 1979 | 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 | 1406* | 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 | 1284 | 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 | 1005 | 2007 |
| 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 | 560 | 2006 |
| 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 | 536 | 2012 |
| 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 | 435 | 2014 |
| Spectral and Fermi surface properties from Wannier interpolation JR Yates, X Wang, D Vanderbilt, I Souza Physical Review B 75 (19), 195121, 2007 | 348 | 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 | 265 | 2010 |
| 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 | 244 | 2007 |
| 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 | 221 | 2005 |
| Regularized SCAN functional AP Bartók, JR Yates The Journal of chemical physics 150 (16), 2019 | 188 | 2019 |
| Fermi-surface calculation of the anomalous Hall conductivity X Wang, D Vanderbilt, JR Yates, I Souza Physical Review B 76 (19), 195109, 2007 | 175 | 2007 |
| 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 | 172 | 2007 |
| 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 | 165 | 2005 |
| 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 | 160 | 2014 |
| 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 | 159 | 2005 |
| Nanoscale momentum-resolved vibrational spectroscopy FS Hage, RJ Nicholls, JR Yates, DG McCulloch, TC Lovejoy, N Dellby, ... Science Advances 4 (6), eaar7495, 2018 | 147 | 2018 |
Chris J. PickardSir Alan Cottrell Professor of Materials Science, University of Cambridge在 cam.ac.uk 的电子邮件经过验证
