| 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 | 642 | 2016 |
| 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 | 131 | 2012 |
| 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 | 126 | 2016 |
| 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 | 126 | 2016 |
| 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 | 92 | 2016 |
| 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 | 92 | 2016 |
| 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 | 83 | 2013 |
| 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 | 49 | 2019 |
| 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 | 42 | 2010 |
| entos: A quantum molecular simulation package F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ... ChemRxiv, 2019 | 40 | 2019 |
| 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 | 37 | 2012 |
| 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 | 27 | 2017 |
| Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry? PJ Bygrave, DH Case, GM Day Faraday discussions 170, 41-57, 2014 | 27 | 2014 |
| 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 | 26 | 2017 |
| Accurate Condensed-Phase Quantum Chemistry SJ Nolan, PJ Bygrave, NL Allan, MJ Gillan, S Binnie, FR Manby CRC Press, 2011 | 22* | 2011 |
| 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 | 5 | 2020 |
| 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 | 5* | 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 |
Graeme M. DayProfessor of Chemical Modelling, University of SouthamptonVerified email at soton.ac.uk
