Peter J. Bygrave
University of Bristol(GB)
Publications by Year
Research Areas
X-ray Diffraction in Crystallography, Crystallography and molecular interactions, Advanced Chemical Physics Studies, Machine Learning in Materials Science, Computational Drug Discovery Methods
Most-Cited Works
- → Report on the sixth blind test of organic crystal structure prediction methods(2016)594 cited
- → Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling(2015)122 cited
- → The embedded many-body expansion for energetics of molecular crystals(2012)118 cited
- → Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”(2016)81 cited
- → Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints(2019)65 cited
- → Improving density functional theory for crystal polymorph energetics(2012)33 cited
- → entos: A Quantum Molecular Simulation Package(2019)27 cited
- → Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy(2017)25 cited
- → Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?(2014)21 cited