Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations von van Mourik, Tanja, Karamertzanis, Panagiotis G, Price, Sarah L

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Ab initio crystal structure prediction-I. Rigid molecules von Karamertzanis, Panagiotis G., Pantelides, Constantinos C.

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Challenges of Crystal Structure Prediction of Diastereomeric Salt Pairs von Karamertzanis, Panagiotis G, Price, Sarah L

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Groth's Original Concomitant Polymorphs Revisited von Rafilovich, Michal, Bernstein, Joel, Harris, Robin K, Apperley, David C, Karamertzanis, Panagiotis G, Price, Sarah L

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Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids von Mohamed, Sharmarke, Tocher, Derek A, Vickers, Martin, Karamertzanis, Panagiotis G, Price, Sarah L

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Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes von D’Oria, Emiliana, Karamertzanis, Panagiotis G, Price, Sarah L

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Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil von Copley, Royston C. B, Barnett, Sarah A, Karamertzanis, Panagiotis G, Harris, Kenneth D. M, Kariuki, Benson M, Xu, Mingcan, Nickels, E. Anne, Lancaster, Robert W, Price, Sarah L

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Computer-aided molecular design of solvents for accelerated reaction kinetics von Struebing, H, Ganase, Z, Karamertzanis, PG, Siougkrou, E, Haycock, P, Piccione, PM, Armstrong, A, Galindo, A, Adjiman, CS

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Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test von Bardwell, DA, Adjiman, CS, Arnautova, YA, Bartashevich, E, Boerrigter, SXM, Braun, DE, Cruz-Cabeza, AJ, Day, GM, Della Valle, RG, Desiraju, GR, van Eijck, BP, Facelli, JC, Ferraro, MB, Grillo, D, Habgood, M, Hofmann, DWM, Hofmann, F, Jose, KVJ, Karamertzanis, PG, Kazantsev, AV, Kendrick, J, Kuleshova, LN, Leusen, FJJ, Maleev, AV, Misquitta, AJ, Mohamed, S, Needs, RJ, Neumann, MA, Nikylov, D, Orendt, AM, Pal, R, Pantelides, CC, Pickard, CJ, Price, LS, Price, SL, Scheraga, HA, van de Streek, J, Thakur, TS, Tiwari, S, Venuti, E, Zhitkov, IK

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Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals von Kazantsev, A. V, Karamertzanis, P. G, Adjiman, C. S, Pantelides, C. C

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Tunable recognition of the steroid α-face by adjacent π-electron density von Friščić, T, Lancaster, R.W, Fábián, L, Karamertzanis, P.G

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Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids von Braun, Doris E, Karamertzanis, Panagiotis G, Price, Sarah L

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Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials von PRICE, Sarah L, LESLIE, Maurice, WELCH, Gareth W. A, HABGOOD, Matthew, PRICE, Louise S, KARAMERTZANIS, Panagiotis G, DAY, Graeme M

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Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies von Issa, Nizar, Karamertzanis, Panagiotis G, Welch, Gareth W. A, Price, Sarah L

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Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test von Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta, Zhitkov, Ilia K.

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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction von Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C., Price, Sarah L., Galek, Peter T.A., Day, Graeme M., Cruz-Cabeza, Aurora J.

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The polymorphs of ROY: application of a systematic crystal structure prediction technique von Vasileiadis, Manolis, Kazantsev, Andrei V., Karamertzanis, Panagiotis G., Adjiman, Claire S., Pantelides, Constantinos C.

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The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration von Karamertzanis, Panagiotis G, Raiteri, Paolo, Galindo, Amparo

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Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test von Day, Graeme M., Cooper, Timothy G., Cruz-Cabeza, Aurora J., Hejczyk, Katarzyna E., Ammon, Herman L., Boerrigter, Stephan X. M., Tan, Jeffrey S., Della Valle, Raffaele G., Venuti, Elisabetta, Jose, Jovan, Gadre, Shridhar R., Desiraju, Gautam R., Thakur, Tejender S., Van Eijck, Bouke P., Facelli, Julio C., Bazterra, Victor E., Ferraro, Marta B., Hofmann, Detlef W. M., Neumann, Marcus A., Leusen, Frank J. J., Kendrick, John, Price, Sarah L., Misquitta, Alston J., Karamertzanis, Panagiotis G., Welch, Gareth W. A., Scheraga, Harold A., Arnautova, Yelena A., Schmidt, Martin U., Van De Streek, Jacco, Wolf, Alexandra K., Schweizer, Bernd

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Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction von Karamertzanis, Panagiotis G, Kazantsev, Andrei V, Issa, Nizar, Welch, Gareth W.A, Adjiman, Claire S, Pantelides, Constantinos C, Price, Sarah L

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