Crystal structure prediction of small organic molecules: a second blind test
Motherwell, W. D. Sam, Ammon, Herman L., Dunitz, Jack D., Dzyabchenko, Alexander, Erk, Peter, Gavezzotti, Angelo, Hofmann, Detlef W. M., Leusen, Frank J. J., Lommerse, Jos P. M., Mooij, Wijnand T. M., Price, Sarah L., Scheraga, Harold, Schweizer, Bernd, Schmidt, Martin U., Van Eijck, Bouke P., Verwer, Paul, Williams, Donald E.
Published in Acta crystallographica. Section B, Structural science (01.08.2002)
Published in Acta crystallographica. Section B, Structural science (01.08.2002)
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Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction
Mooij, Wijnand T. M, van Eijck, Bouke P, Kroon, Jan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.12.1999)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.12.1999)
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Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules
Mooij, Wijnand T. M, van Eijck, Bouke P, Kroon, Jan
Published in Journal of the American Chemical Society (12.04.2000)
Published in Journal of the American Chemical Society (12.04.2000)
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Journal Article
Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test
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
Published in Acta crystallographica. Section B, Structural science (01.04.2009)
Published in Acta crystallographica. Section B, Structural science (01.04.2009)
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Journal Article
A test of crystal structure prediction of small organic molecules
Lommerse, Jos P. M., Motherwell, W. D. Sam, Ammon, Herman L., Dunitz, Jack D., Gavezzotti, Angelo, Hofmann, Detlef W. M., Leusen, Frank J. J., Mooij, Wijnand T. M., Price, Sarah L., Schweizer, Bernd, Schmidt, Martin U., Van Eijck, Bouke P., Verwer, Paul, Williams, Donald E.
Published in Acta crystallographica. Section B, Structural science (01.08.2000)
Published in Acta crystallographica. Section B, Structural science (01.08.2000)
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Journal Article
Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations
van Duijneveldt, Frans B, van Duijneveldt-van de Rijdt, Jeanne G. C. M, van Eijck, Bouke P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.12.1999)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.12.1999)
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Crystal Structure Prediction for Six Monosaccharides Revisited
van Eijck, Bouke P, Mooij, Wijnand T. M, Kroon, Jan
Published in The journal of physical chemistry. B (01.11.2001)
Published in The journal of physical chemistry. B (01.11.2001)
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Journal Article
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, David H., Chadha, Renu, Cole, Jason C., Cosburn, Katherine, Cuppen, Herma M., Curtis, Farren, Day, Graeme M., DiStasio Jr, Robert A., Dzyabchenko, Alexander, van Eijck, Bouke P., Elking, Dennis M., van den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Christina-Anna, Gee, Thomas S., de Gelder, René, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W. M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniël T., Kendrick, John, de Klerk, Niek J. J., Ko, Hsin-Yu, Kuleshova, Liudmila N., Li, Xiayue, Lohani, Sanjaya, Leusen, Frank J. J., Lund, Albert M., Lv, Jian, Ma, Yanming, Marom, Noa, Masunov, Artëm E., McCabe, Patrick, McMahon, David P., Meekes, Hugo, Metz, Michael P., Misquitta, Alston J., Mohamed, Sharmarke, Monserrat, Bartomeu, Needs, Richard J., Neumann, Marcus A., Nyman, Jonas, Obata, Shigeaki, Oberhofer, Harald, Oganov, Artem R., Orendt, Anita M., Pagola, Gabriel I., Pantelides, Constantinos C., Pickard, Chris J., Podeszwa, Rafal, Price, Louise S., Price, Sarah L., Pulido, Angeles, Read, Murray G., Reuter, Karsten, Schneider, Elia, Schober, Christoph, Shields, Gregory P., Singh, Pawanpreet, Sugden, Isaac J., Szalewicz, Krzysztof, Taylor, Christopher R., Tkatchenko, Alexandre, Tuckerman, Mark E., Vacarro, Francesca, Vasileiadis, Manolis, Vazquez-Mayagoitia, Alvaro, Vogt, Leslie, Wang, Yanchao, Watson, Rona E., de Wijs, Gilles A., Yang, Jack, Zhu, Qiang, Groom, Colin R.
Published in Acta crystallographica Section B, Structural science, crystal engineering and materials (01.08.2016)
Published in Acta crystallographica Section B, Structural science, crystal engineering and materials (01.08.2016)
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Journal Article
Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
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.
Published in Acta crystallographica. Section B, Structural science (01.12.2011)
Published in Acta crystallographica. Section B, Structural science (01.12.2011)
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Molecular dynamics study of conformational and anomeric equilibria in aqueous D-glucose
van Eijck, Bouke P, Hooft, Rob W. W, Kroon, Jan
Published in Journal of physical chemistry (1952) (01.11.1993)
Published in Journal of physical chemistry (1952) (01.11.1993)
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Journal Article
Structure predictions allowing more than one molecule in the asymmetric unit
Van Eijck, Bouke P., Kroon, Jan
Published in Acta crystallographica. Section B, Structural science (01.06.2000)
Published in Acta crystallographica. Section B, Structural science (01.06.2000)
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Crystal structure predictions for acetic acid
Mooij, Wijnand T. M., van Eijck, Bouke P., Price, Sarah L., Verwer, Paul, Kroon, Jan
Published in Journal of computational chemistry (01.03.1998)
Published in Journal of computational chemistry (01.03.1998)
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