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 | 581 | 2016 |
Evaluating the energetic driving force for co-crystal formation CR Taylor, GM Day Crystal Growth & Design, 2017 | 167 | 2017 |
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 | 73 | 2013 |
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 | 64 | 2018 |
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 | 42 | 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 | 36 | 2012 |
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 | 10 | 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 | 1 | 2023 |