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

Volltext

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

Volltext

A third blind test of crystal structure prediction von Day, G. M., Motherwell, W. D. S., Ammon, H. L., Boerrigter, S. X. M., Della Valle, R. G., Venuti, E., Dzyabchenko, A., Dunitz, J. D., Schweizer, B., Van Eijck, B. P., Erk, P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Leusen, F. J. J., Liang, C., Pantelides, C. C., Karamertzanis, P. G., Price, S. L., Lewis, T. C., Nowell, H., Torrisi, A., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., Verwer, P.

Volltext

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

Volltext

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

Volltext

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

Volltext

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

Volltext

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

Volltext

Tunable recognition of the steroid [alpha]-face by adjacent [pi]-electron density von Friscic, T, Lancaster, R W, Fábián, L, Karamertzanis, P G

Volltext

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

Volltext

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

Volltext

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

Volltext

Energy minimisation of crystal structures containing flexible molecules von Karamertzanis, P. G., Price, S. L.

Volltext

Progress in crystal structure prediction for diastereomeric salts von Karamertzanis, P. G., Price, S. L.

Volltext

ChemInform Abstract: Computer-Aided Methodologies for the Design of Reaction Solvents von Strubing, H., Konstantinidis, S., Karamertzanis, P. G., Pistikopoulos, E. N., Galindo, A., Adjiman, C. S.

Volltext

A third blind test of crystal structure prediction von DAY, G. M, MOTHERWELL, W. D. S, ERK, P, FACELLI, J. C, BAZTERRA, V. E, FERRARO, M. B, HOFMANN, D. W. M, LEUSEN, F. J. J, LIANG, C, PANTELIDES, C. C, KARAMERTZANIS, P. G, PRICE, S. L, AMMON, H. L, LEWIS, T. C, NOWELL, H, TORRISI, A, SCHERAGA, H. A, ARNAUTOVA, Y. A, SCHMIDT, M. U, VERWER, P, BOERRIGTER, S. X. M, DELLA VALLE, R. G, VENUTI, E, DZYABCHENKO, A, DUNITZ, J. D, SCHWEIZER, B, VAN EIJCK, B. P

Volltext

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

Volltext bestellen

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.

Volltext

A systematic analysis of read-across within REACH registration dossiers von Patlewicz, G., Karamertzanis, P., Paul Friedman, K., Sannicola, M., Shah, I.

Volltext

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

Volltext