| 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 | 12448 | 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 | 12176 | 2002 |
| Exploring atomic defects in molybdenum disulphide monolayers J Hong, Z Hu, M Probert, K Li, D Lv, X Yang, L Gu, N Mao, Q Feng, L Xie, ... Nature communications 6 (1), 6293, 2015 | 1329 | 2015 |
| 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 | 1301* | 2016 |
| 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 | 390 | 2014 |
| Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy MIJ Probert, MC Payne Physical Review B 67 (7), 075204, 2003 | 236 | 2003 |
| 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 | 224 | 2010 |
| A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction NL Abraham, MIJ Probert Physical Review B 73 (22), 224104, 2006 | 191 | 2006 |
| Langevin dynamics in constant pressure extended systems D Quigley, MIJ Probert The Journal of chemical physics 120 (24), 11432-11441, 2004 | 157 | 2004 |
| Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces XZ Li, MIJ Probert, A Alavi, A Michaelides Physical review letters 104 (6), 066102, 2010 | 131 | 2010 |
| Stiffness and thermal expansion of ZrB2: an ab initio study V Milman, B Winkler, MIJ Probert Journal of physics: Condensed matter 17 (13), 2233, 2005 | 110 | 2005 |
| Quantum simulation of low-temperature metallic liquid hydrogen J Chen, XZ Li, Q Zhang, MIJ Probert, CJ Pickard, RJ Needs, ... Nature communications 4 (1), 2064, 2013 | 99 | 2013 |
| Materials studio CASTEP, version 2.2 M Segall, P Linda, M Probert, C Pickard, P Hasnip, S Clark, M Payne Accelrys: San Diego, CA, 2002 | 83 | 2002 |
| Huge power factor in p-type half-Heusler alloys NbFeSb and TaFeSb GA Naydenov, PJ Hasnip, VK Lazarov, MIJ Probert Journal of physics: Materials 2 (3), 035002, 2019 | 52 | 2019 |
| Improved real-space genetic algorithm for crystal structure and polymorph prediction NL Abraham, MIJ Probert Physical Review B 77 (13), 134117, 2008 | 47 | 2008 |
| DL_MG: A parallel multigrid Poisson and Poisson–Boltzmann solver for electronic structure calculations in vacuum and solution JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris Journal of chemical theory and computation 14 (3), 1412-1432, 2018 | 42 | 2018 |
| Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures XZ Li, B Walker, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides Journal of physics: Condensed matter 25 (8), 085402, 2013 | 36 | 2013 |
| J.; Refson, K.; Payne, MC First Principles Methods Using CASTEP SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MI Probert Z. Kristallogr.-Cryst. Mater 220, 567-570, 2005 | 36 | 2005 |
| An ab initio study of xenon retention in α-quartz MIJ Probert Journal of physics: Condensed matter 22 (2), 025501, 2009 | 31 | 2009 |
| Improved algorithm for geometry optimisation using damped molecular dynamics MIJ Probert Journal of Computational Physics 191 (1), 130-146, 2003 | 30 | 2003 |
Phil HasnipUniversity of YorkVerified email at york.ac.uk
