Takip et
Peter Bygrave
Peter Bygrave
Senior Research Associate, University of Bristol
bristol.ac.uk üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
4282016
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
1082012
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
732016
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
732016
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
632013
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
592016
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
592016
Accurate Condensed-Phase Quantum Chemistry
SJ Nolan, PJ Bygrave, NL Allan, MJ Gillan, S Binnie, FR Manby
CRC Press, 2011
56*2011
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
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
332012
Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints
A Hofstetter, M Balodis, FM Paruzzo, CM Widdifield, G Stevanato, ...
Journal of the American Chemical Society 141 (42), 16624-16634, 2019
282019
entos: A quantum molecular simulation package
F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ...
ChemRxiv, 2019
242019
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
PJ Bygrave, DH Case, GM Day
Faraday discussions 170, 41-57, 2014
232014
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
172017
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
162017
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
3*2010
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis
LD Chen, JJ Lawniczak, F Ding, PJ Bygrave, S Riahi, FR Manby, ...
Journal of Chemical Theory and Computation, 2020
12020
entos: A Quantum Molecular Simulation Package
T Miller, F Manby, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ...
2019
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
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