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

Autor: Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, D.A., 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. Jr, Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C-A., Gee, T.S., de Gelder, R., 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, John, de Klerk, N.J.J., Ko, H-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, Frank J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., 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., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.

Yes
The sixth blind test of organic crystal-structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal, and a bulky exible

Externí odkaz: http://hdl.handle.net/10454/8580

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The hydration/dehydration behavior of aspartame revisited

Autor: Guguta, C., Meekes, H., de Gelder, R.

Publikováno v: In Journal of Pharmaceutical and Biomedical Analysis 2008 46(4):617-624

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FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

Autor: Guguta C, de Gelder R, Smits Jm

A method for the determination of crystal structures from powder diffraction data is presented that circumvents the difficulties associated with separate indexing. For the simultaneous optimization of the parameters that describe a crystal structure

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::733dc32ea519bac91aceec421aade1b4
https://doi.org/10.26434/chemrxiv.7808351.v1