| A third blind test of crystal structure prediction GM Day, WDS Motherwell, HL Ammon, SXM Boerrigter, RG Della Valle, ... Acta Crystallographica Section B: Structural Science 61 (5), 511-527, 2005 | 526 | 2005 |
| Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ... Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009 | 472 | 2009 |
| Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ... Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011 | 454 | 2011 |
| Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials SL Price, M Leslie, GWA Welch, M Habgood, LS Price, PG Karamertzanis, ... Physical Chemistry Chemical Physics 12 (30), 8478-8490, 2010 | 340 | 2010 |
| Salt or cocrystal? A new series of crystal structures formed from simple pyridines and carboxylic acids S Mohamed, DA Tocher, M Vickers, PG Karamertzanis, SL Price Crystal Growth and Design 9 (6), 2881-2889, 2009 | 223 | 2009 |
| Can the formation of pharmaceutical cocrystals be computationally predicted? I. Comparison of lattice energies N Issa, PG Karamertzanis, GWA Welch, SL Price Crystal Growth and Design 9 (1), 442-453, 2009 | 198 | 2009 |
| Computer-aided molecular design of solvents for accelerated reaction kinetics H Struebing, Z Ganase, PG Karamertzanis, E Siougkrou, P Haycock, ... Nature chemistry 5 (11), 952-957, 2013 | 182 | 2013 |
| Ab initio crystal structure prediction—I. Rigid molecules PG Karamertzanis, CC Pantelides Journal of computational chemistry 26 (3), 304-324, 2005 | 169 | 2005 |
| Can the formation of pharmaceutical cocrystals be computationally predicted? 2. Crystal structure prediction PG Karamertzanis, AV Kazantsev, N Issa, GWA Welch, CS Adjiman, ... Journal of Chemical Theory and Computation 5 (5), 1432-1448, 2009 | 165 | 2009 |
| Ab initio crystal structure prediction. II. Flexible molecules PG Karamertzanis, CC Pantelides Molecular Physics 105 (2-3), 273-291, 2007 | 138 | 2007 |
| Efficient handling of molecular flexibility in lattice energy minimization of organic crystals AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides Journal of Chemical Theory and Computation 7 (6), 1998-2016, 2011 | 134 | 2011 |
| Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations T Van Mourik, PG Karamertzanis, SL Price The Journal of Physical Chemistry A 110 (1), 8-12, 2006 | 132 | 2006 |
| Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides, SL Price, ... International journal of pharmaceutics 418 (2), 168-178, 2011 | 131 | 2011 |
| The polymorphism of progesterone: Stabilization of a ‘disappearing’polymorph by co‐crystallization RW Lancaster, PG Karamertzanis, AT Hulme, DA Tocher, TC Lewis, ... Journal of pharmaceutical sciences 96 (12), 3419-3431, 2007 | 131 | 2007 |
| Energy minimization of crystal structures containing flexible molecules PG Karamertzanis, SL Price Journal of Chemical Theory and Computation 2 (4), 1184-1199, 2006 | 110 | 2006 |
| Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids DE Braun, PG Karamertzanis, SL Price Chemical communications 47 (19), 5443-5445, 2011 | 102 | 2011 |
| Modeling the interplay of inter-and intramolecular hydrogen bonding in conformational polymorphs PG Karamertzanis, GM Day, GWA Welch, J Kendrick, FJJ Leusen, ... The Journal of chemical physics 128 (24), 2008 | 93 | 2008 |
| The polymorphs of ROY: application of a systematic crystal structure prediction technique M Vasileiadis, AV Kazantsev, PG Karamertzanis, CS Adjiman, ... Acta Crystallographica Section B: Structural Science 68 (6), 677-685, 2012 | 81 | 2012 |
| The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction PG Karamertzanis, P Raiteri, M Parrinello, M Leslie, SL Price The Journal of Physical Chemistry B 112 (14), 4298-4308, 2008 | 74 | 2008 |
| Is the induction energy important for modeling organic crystals? GWA Welch, PG Karamertzanis, AJ Misquitta, AJ Stone, SL Price Journal of chemical theory and computation 4 (3), 522-532, 2008 | 72 | 2008 |
