Peter J. Bygrave

University of Bristol — United Kingdom

Materials Science · Physical Sciences

10h-index1.1kcitations32works2.02yr avg
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Research Topics

X-ray Diffraction in Crystallography(13), Crystallography and molecular interactions(7), Advanced Chemical Physics Studies(6), Machine Learning in Materials Science(6), Computational Drug Discovery Methods(5)

Publications32 total

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
The Journal of Chemical Physics·2021· 7 citedOpen Access
OrbNet Denali Training Data
Figshare·2021Open Access
OrbNet Denali Training Data
Figshare·2021· 1 citedOpen Access
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
arXiv (Cornell University)·2020· 9 citedOpen Access
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis
Journal of Chemical Theory and Computation·2020· 4 cited
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints
Journal of the American Chemical Society·2019· 65 citedOpen Access
entos: A Quantum Molecular Simulation Package
2019· 27 citedOpen Access
entos: A Quantum Molecular Simulation Package
2019· 14 citedOpen Access
entos: A Quantum Molecular Simulation Package
2019· 6 citedOpen Access
Inside Back Cover: Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental <sup>129</sup>Xe NMR Spectroscopy (Chem. Eur. J. 22/2017)
Chemistry - A European Journal·2017· 3 citedOpen Access
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental <sup>129</sup>Xe NMR Spectroscopy
Chemistry - A European Journal·2017· 25 citedOpen Access
Report on the sixth blind test of organic crystal structure prediction methods
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2016· 594 citedOpen Access
Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”
Journal of the American Chemical Society·2016· 81 citedOpen Access
Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".
ePrints Soton (University of Southampton)·2016Open Access
Sixth CCDC Blind Test: Calculated Crystal Structures
The Cambridge Structural Database·2016Open Access
Sixth CCDC Blind Test: Calculated Crystal Structures
The Cambridge Structural Database·2016Open Access
Sixth CCDC Blind Test: Calculated Crystal Structures
The Cambridge Structural Database·2016Open Access
Sixth CCDC Blind Test: Calculated Crystal Structures
The Cambridge Structural Database·2016Open Access
Sixth CCDC Blind Test: Calculated Crystal Structures
The Cambridge Structural Database·2016Open Access
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Frequent Co-authors

Graeme M. Day(19), David H. Case(14), Jonas Nyman(13), Josh E. Campbell(12), Christopher R. Taylor(12), Frederick R. Manby(12), Thomas S. Gee(11), David P. McMahon(11), Angeles Pulido(11), Thomas F. Miller(8), Feizhi Ding(8), Matthew Welborn(7), Jack Yang(6), Jack Yang(5), Alexander Buccheri(4), Zhuoran Qiao(4), Neil L. Allan(3), Thomas Dresselhaus(3), Fidel Batista-Romero(3), Callum Bungey(3)