| 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 | 702 | 2016 |
| Evaluating the energetic driving force for co-crystal formation CR Taylor, GM Day Crystal Growth & Design, 2017 | 221 | 2017 |
| Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid–Base Co‐Crystals LM LeBlanc, SG Dale, CR Taylor, AD Becke, GM Day, ER Johnson Angewandte Chemie 130 (45), 15122-15126, 2018 | 87 | 2018 |
| 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), 2013 | 86 | 2013 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 80 | 2024 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 70 | 2024 |
| Minimizing polymorphic risk through cooperative computational and experimental exploration CR Taylor, MT Mulvee, DS Perenyi, MR Probert, GM Day, JW Steed Journal of the American Chemical Society 142 (39), 16668-16680, 2020 | 69 | 2020 |
| 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 |
| Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes CR Taylor, PWV Butler, G Day | 20 | 2024 |
| Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion M Addicoat, CS Adjiman, M Arhangelskis, GJO Beran, D Bowskill, ... Faraday discussions 211, 325-381, 2018 | 13 | 2018 |
| Pushing technique boundaries to probe conformational polymorphism MR Ward, CR Taylor, MT Mulvee, GI Lampronti, AM Belenguer, JW Steed, ... Crystal Growth & Design 23 (10), 7217-7230, 2023 | 12 | 2023 |
| Energetics of co-crystal formation: Informing prediction through combining the database with large scale simulations and machine learning G Day, C Taylor, D McDonagh, W Fyffe, CK Skylaris ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Graeme M. DayProfessor of Chemical Modelling, University of SouthamptonVerified email at soton.ac.uk
