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2. Exploring polymorphism in molecular crystals with a computational approach: phase transitions and energy landscapes

Author

Ende, J.A. van den, Groenenboom, G.C., Cuppen, H.M., and Radboud University Nijmegen

Subjects
Theoretical Chemistry
Abstract

Contains fulltext : 159290.pdf (Publisher’s version ) (Open Access) Different crystal structures can possess different properties and therefore the control of polymorphism in molecular crystals is a goal in multiple industries, e.g. the pharmaceutical industry. Part I of this thesis is a computational study at the molecular scale of a particular solid-solid polymorphic transition with the help of different modelling techniques. The studied crystal is the amino acid DL-norleucine and the b $ a polymorphic transition is specifically the topic of research. The cooperative behaviour of molecules during this transition is discussed both from a computational and an experimental perspective. Also the relative energy barriers of the different shifts involved in the transition have been determined. Part II of the thesis is focussed around a new method to describe intermolecular interaction energies in molecular crystals and can therefore also be used to compare different polymorphic forms with each other. This method is named q-GRID and it uses the electron density as obtained within the crystal as an input to calculate a crystal graph that can be used to model nucleation rates, morphologies or as a direct estimation of the lattice energy. q-GRID can be considered as a natural extension of the PIXEL method, that has been developed by prof. Gavezzotti. The last chapter of this thesis describes the participation of the Radboud University (RU) Nijmegen to the Sixth Blind Test on Organic Crystal Structure Prediction Methods that has been organized by the Cambridge Crystallographic Data Centre (CCDC). Within this participation q-GRID has been used. RU Radboud Universiteit, 26 september 2016 Promotor : Groenenboom, G.C. Co-promotor : Cuppen, H.M. 148 p.

Published
2016

3. Exploring polymorphism in molecular crystals with a computational approach: phase transitions and energy landscapes

Author

Groenenboom, G.C., Cuppen, H.M., Ende, J.A. van den, Groenenboom, G.C., Cuppen, H.M., and Ende, J.A. van den

Abstract

RU Radboud Universiteit, 26 september 2016, Promotor : Groenenboom, G.C. Co-promotor : Cuppen, H.M., Contains fulltext : 159290.pdf (publisher's version ) (Open Access), Different crystal structures can possess different properties and therefore the control of polymorphism in molecular crystals is a goal in multiple industries, e.g. the pharmaceutical industry. Part I of this thesis is a computational study at the molecular scale of a particular solid-solid polymorphic transition with the help of different modelling techniques. The studied crystal is the amino acid DL-norleucine and the b $ a polymorphic transition is specifically the topic of research. The cooperative behaviour of molecules during this transition is discussed both from a computational and an experimental perspective. Also the relative energy barriers of the different shifts involved in the transition have been determined. Part II of the thesis is focussed around a new method to describe intermolecular interaction energies in molecular crystals and can therefore also be used to compare different polymorphic forms with each other. This method is named q-GRID and it uses the electron density as obtained within the crystal as an input to calculate a crystal graph that can be used to model nucleation rates, morphologies or as a direct estimation of the lattice energy. q-GRID can be considered as a natural extension of the PIXEL method, that has been developed by prof. Gavezzotti. The last chapter of this thesis describes the participation of the Radboud University (RU) Nijmegen to the Sixth Blind Test on Organic Crystal Structure Prediction Methods that has been organized by the Cambridge Crystallographic Data Centre (CCDC). Within this participation q-GRID has been used.

Published
2016

6. Report on the sixth blind test of organic crystal structure prediction methods

Author

Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A., Dzyabchenko, A., van Eijck, B.P., Elking, D.M., Ende, J.A. van den, Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C.A., Gee, T.S., Gelder, R. de, Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, J., de Klerk, N.J.J., Ko, H.Y., Kuleshova, L.N., Li, X.Y., Lohani, S., Leusen, F.J.J., Lund, A.M., Lv, J., Ma, Y.T., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H.L.M., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y.C., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R., Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A., Dzyabchenko, A., van Eijck, B.P., Elking, D.M., Ende, J.A. van den, Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C.A., Gee, T.S., Gelder, R. de, Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, J., de Klerk, N.J.J., Ko, H.Y., Kuleshova, L.N., Li, X.Y., Lohani, S., Leusen, F.J.J., Lund, A.M., Lv, J., Ma, Y.T., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H.L.M., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y.C., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., and Groom, C.R.

Abstract

Contains fulltext : 162023.pdf (publisher's version ) (Open Access)

Published
2016

7. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?

Author

Ende, J.A. van den, Smets, M.M.H., Jong, D.T. de, Brugman, S.J.T., Ensing, B., Tinnemans, P.T., Meekes, H.L.M., Cuppen, H.M., Ende, J.A. van den, Smets, M.M.H., Jong, D.T. de, Brugman, S.J.T., Ensing, B., Tinnemans, P.T., Meekes, H.L.M., and Cuppen, H.M.

Abstract

Contains fulltext : 144929pub.pdf (publisher's version ) (Closed access)

Published
2015

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