Peter Bygrave
Peter Bygrave
Post-doctoral Research Associate, University of Southampton
Verified email at soton.ac.uk
TitleCited byYear
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
1892016
The embedded many-body expansion for energetics of molecular crystals
PJ Bygrave, NL Allan, FR Manby
The Journal of chemical physics 137 (16), 164102, 2012
752012
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
MJ Gillan, D Alfè, PJ Bygrave, CR Taylor, FR Manby
The Journal of chemical physics 139 (11), 114101, 2013
462013
Comparison of the incremental and hierarchical methods for crystalline neon
SJ Nolan, PJ Bygrave, NL Allan, FR Manby
Journal of Physics: Condensed Matter 22 (7), 074201, 2010
382010
Convergence properties of crystal structure prediction by quasi-random sampling
DH Case, JE Campbell, PJ Bygrave, GM Day
Journal of chemical theory and computation 12 (2), 910-924, 2016
282016
Convergence properties of crystal structure prediction by quasi-random sampling
DH Case, JE Campbell, PJ Bygrave, GM Day
Journal of chemical theory and computation 12 (2), 910-924, 2016
282016
Improving density functional theory for crystal polymorph energetics
CR Taylor, PJ Bygrave, JN Hart, NL Allan, FR Manby
Physical Chemistry Chemical Physics 14 (21), 7739-7743, 2012
262012
Resorcinol crystallization from the melt: a new ambient phase and new “riddles”
Q Zhu, AG Shtukenberg, DJ Carter, TQ Yu, J Yang, M Chen, P Raiteri, ...
Journal of the American Chemical Society 138 (14), 4881-4889, 2016
242016
Resorcinol crystallization from the melt: a new ambient phase and new “riddles”
Q Zhu, AG Shtukenberg, DJ Carter, TQ Yu, J Yang, M Chen, P Raiteri, ...
Journal of the American Chemical Society 138 (14), 4881-4889, 2016
242016
Accurate Condensed-Phase Quantum Chemistry
SJ Nolan, PJ Bygrave, NL Allan, MJ Gillan, S Binnie, FR Manby
CRC Press, 2011
23*2011
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
PJ Bygrave, DH Case, GM Day
Faraday discussions 170, 41-57, 2014
192014
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy
M Selent, J Nyman, J Roukala, M Ilczyszyn, R Oilunkaniemi, PJ Bygrave, ...
Chemistry–A European Journal 23 (22), 5258-5269, 2017
7*2017
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy
M Selent, J Nyman, J Roukala, M Ilczyszyn, R Oilunkaniemi, PJ Bygrave, ...
Chemistry-A European Journal 23 (22), 5258-5269, 2017
62017
The hierarchical scheme for electron correlation in crystalline solids
FR Manby, S Binnie, MJ Gillan, NL Allan, PJ Bygrave, SJ Nolan
Accurate Condensed-Phase Quantum Chemistry, 97-115, 2010
2*2010
Dataset for Crystal Structure Prediction Dataset for:'Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”'
P Bygrave, G Day
University of Southampton, 2016
2016
Background data set for" Convergence properties of crystal structure prediction by quasi-random sampling"
G Day, D Case, J Campbell, P Bygrave
University of Southampton, 2015
2015
An embedded many-body expansion for molecular crystals
PJ Bygrave
University of Bristol, 2012
2012
Many-body approaches for molecular liquids and crystals
D O'Neill, P Bygrave, FR Manby
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241, 2011
2011
The hierarchical scheme for electron correlation in crystalline solids
SJ Nolan, PJ Bygrave, NL Allan, MJ Gillan, SJ Binnie, FR Manby
CRC Press, 2010
2010
Accurate Condensed-Phase Quantum Chemistry
AF Izmaylov, GE Scuseria, M Schütz, D Usvyat, M Lorenz, C Pisani, ...
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