Chris J. Pickard
Chris J. Pickard
Sir Alan Cottrell Professor of Materials Science, University of Cambridge
Email verificata su cam.ac.uk - Home page
TitoloCitata daAnno
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
85262002
First principles methods using CASTEP
SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MIJ Probert, K Refson, ...
Zeitschrift fr Kristallographie-Crystalline Materials 220 (5/6), 567-570, 2005
73242005
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
15872000
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard, F Mauri
Physical Review B 63 (24), 245101, 2001
13002001
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
9461996
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
JR Yates, CJ Pickard, F Mauri
Physical Review B 76 (2), 024401, 2007
6472007
Ab initio random structure searching
CJ Pickard, RJ Needs
Journal of Physics: Condensed Matter 23 (5), 053201, 2011
5582011
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Bjrkman, P Blaha, S Blgel, V Blum, ...
Science 351 (6280), aad3000, 2016
475*2016
Structure of phase III of solid hydrogen
CJ Pickard, RJ Needs
Nature Physics 3 (7), 473, 2007
4682007
High-pressure phases of silane
CJ Pickard, RJ Needs
Physical Review Letters 97 (4), 045504, 2006
4642006
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
3912003
Population analysis in plane wave electronic structure calculations
MD Segall, CJ Pickard, R Shah, MC Payne
Molecular Physics 89 (2), 571-577, 1996
3531996
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
3502012
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
3322011
The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds
G Csnyi, PB Littlewood, AH Nevidomskyy, CJ Pickard, BD Simons
Nature Physics 1 (1), 42, 2005
2872005
Reactions of xenon with iron and nickel are predicted in the Earth's inner core
L Zhu, H Liu, CJ Pickard, G Zou, Y Ma
Nature chemistry 6 (7), 644, 2014
2532014
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
2521999
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
2492015
Theoretical strength and cleavage of diamond
RH Telling, CJ Pickard, MC Payne, JE Field
Physical Review Letters 84 (22), 5160, 2000
2212000
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
2162016
Il sistema al momento non pu eseguire l'operazione. Riprova pi tardi.
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