Chris J. Pickard
Chris J. Pickard
Sir Alan Cottrell Professor of Materials Science, University of Cambridge
Verified email at - Homepage
Cited by
Cited by
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
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
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
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard, F Mauri
Physical Review B 63 (24), 245101, 2001
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
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
Ab initio random structure searching
CJ Pickard, RJ Needs
Journal of Physics: Condensed Matter 23 (5), 053201, 2011
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
High-pressure phases of silane
CJ Pickard, RJ Needs
Physical review letters 97 (4), 045504, 2006
Structure of phase III of solid hydrogen
CJ Pickard, RJ Needs
Nature Physics 3 (7), 473-476, 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
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
Structure prediction drives materials discovery
AR Oganov, CJ Pickard, Q Zhu, RJ Needs
Nature Reviews Materials 4 (5), 331-348, 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
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
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
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
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
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
Population analysis in plane wave electronic structure calculations
MD Segall, CJ Pickard, R Shah, MC Payne
Molecular Physics 89 (2), 571-577, 1996
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