| First principles methods using CASTEP SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MIJ Probert, K Refson, ... Zeitschrift für kristallographie-crystalline materials 220 (5-6), 567-570, 2005 | 14526 | 2005 |
| First-principles simulation: ideas, illustrations and the CASTEP code MD Segall, PJD Lindan, MJ Probert, CJ Pickard, PJ Hasnip, SJ Clark, ... Journal of physics: condensed matter 14 (11), 2717, 2002 | 13164 | 2002 |
| Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study V Milman, B Winkler, JA White, CJ Pickard, MC Payne, EV Akhmatskaya, ... International Journal of Quantum Chemistry 77 (5), 895-910, 2000 | 1998 | 2000 |
| All-electron magnetic response with pseudopotentials: NMR chemical shifts CJ Pickard, F Mauri Physical Review B 63 (24), 245101, 2001 | 1977 | 2001 |
| 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 | 1366 | 2016 |
| Ab initio random structure searching CJ Pickard, RJ Needs Journal of Physics: Condensed Matter 23 (5), 053201, 2011 | 1351* | 2011 |
| Population analysis of plane-wave electronic structure calculations of bulk materials MD Segall, R Shah, CJ Pickard, MC Payne Physical Review B 54 (23), 16317, 1996 | 1336 | 1996 |
| Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials JR Yates, CJ Pickard, F Mauri Physical Review B—Condensed Matter and Materials Physics 76 (2), 024401, 2007 | 1044 | 2007 |
| Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity F Peng, Y Sun, CJ Pickard, RJ Needs, Q Wu, Y Ma Physical review letters 119 (10), 107001, 2017 | 798 | 2017 |
| Structure of phase III of solid hydrogen CJ Pickard, RJ Needs Nature Physics 3 (7), 473-476, 2007 | 791 | 2007 |
| High-pressure phases of silane CJ Pickard, RJ Needs Physical review letters 97 (4), 045504, 2006 | 791 | 2006 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 626 | 2016 |
| Structure prediction drives materials discovery AR Oganov, CJ Pickard, Q Zhu, RJ Needs Nature Reviews Materials 4 (5), 331-348, 2019 | 602 | 2019 |
| 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 Azais, ... Chemical Reviews 112 (11), 5733-5779, 2012 | 556 | 2012 |
| Mechanism for linear and nonlinear optical effects in β− BaB 2 O 4 crystals J Lin, MH Lee, ZP Liu, C Chen, CJ Pickard Physical Review B 60 (19), 13380, 1999 | 513 | 1999 |
| High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor I Errea, M Calandra, CJ Pickard, J Nelson, RJ Needs, Y Li, H Liu, Y Zhang, ... Physical review letters 114 (15), 157004, 2015 | 504 | 2015 |
| Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum M Profeta, F Mauri, CJ Pickard Journal of the American Chemical Society 125 (2), 541-548, 2003 | 486 | 2003 |
| Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ... Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011 | 470 | 2011 |
| 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 | 466 | 2014 |
| Population analysis in plane wave electronic structure calculations MD Segall, CJ Pickard, R Shah, MC Payne Molecular Physics 89 (2), 571-577, 1996 | 432 | 1996 |
