Folgen
Peter Bygrave
Peter Bygrave
Senior Research Associate, University of Bristol
Bestätigte E-Mail-Adresse bei bristol.ac.uk
Titel
Zitiert von
Zitiert von
Jahr
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
5852016
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
1252012
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
1152016
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
1152016
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
842016
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
842016
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
732013
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
442019
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
402010
entos: A quantum molecular simulation package
F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ...
ChemRxiv, 2019
382019
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
362012
Accurate Condensed-Phase Quantum Chemistry
SJ Nolan, PJ Bygrave, NL Allan, MJ Gillan, S Binnie, FR Manby
CRC Press, 2011
28*2011
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
PJ Bygrave, DH Case, GM Day
Faraday discussions 170, 41-57, 2014
262014
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
242017
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
232017
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
52020
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
4*2010
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
Das System kann den Vorgang jetzt nicht ausführen. Versuchen Sie es später erneut.
Artikel 1–20