Peter J. Bygrave

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 593 citations · Full text

Crystal Structure, Engineering, Organic Chemistry +16

Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling

David H. Case, Josh E. Campbell, Peter J. Bygrave et al. · Journal of Chemical Theory and Computation · 2015 · 121 citations · Full text

Materials Science, Crystal Structure, Engineering +14

The embedded many-body expansion for energetics of molecular crystals

Peter J. Bygrave, Neil L. Allan, Frederick R. Manby · The Journal of Chemical Physics · 2012 · 118 citations

Engineering, Reliable Prediction, Physics +12

Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”

Qiang Zhu, Alexander G. Shtukenberg, Damien J. Carter et al. · Journal of the American Chemical Society · 2016 · 81 citations · Full text

X-ray Crystallography, New Ambient Phase, Crystal Structure +21

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Albert Hofstetter, M. Balodis, Federico M. Paruzzo et al. · Journal of the American Chemical Society · 2019 · 65 citations · Full text