Effect of fluorination on the crystal and electronic structure of organometallic cyclopentadienyl-phenylenediamino-cobalt complexes

Autor: Pilia, Luca, Shuku, Yoshiaki, Dalgleish, Simon, Hofmann, Detlef W.M., Melis, Nicola, Awaga, Kunio, Robertson, Neil

Publikováno v: In Journal of Organometallic Chemistry 1 July 2020 918

Crystal structure prediction by data mining

Autor: Hofmann, Detlef W.M. ^∗, Apostolakis, Joannis

Publikováno v: In Journal of Molecular Structure 2003 647(1):17-39

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

Autor: Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswate, 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., can den Ende, Joost A., Facelli, Julio C., Ferraro, Marta B., Fusti-Molnar, Laszlo, Gatsiou, Chritina-Anna, Gee, Thomas S., de Gelder, Rene, Ghiringhelli, Luca M., Goto, Hitoshi, Grimme, Stefan, Guo, Rui, Hofmann, Detlef W.M., Hoja, Johannes, Hylton, Rebecca K., Iuzzolino, Luca, Jankiewicz, Wojciech, de Jong, Daniel 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, Artem 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., Szaleqicz, 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.

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 flexible molecu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______348::27a04737bb1278de73e2552d2c84252d
https://eprints.soton.ac.uk/393981/

Models, Databases and Simulation Tools Needed for Realization of Integrated Computational Mat. Eng. (ICME 2010)

Autor: Steven M. Arnold and Terry T. Wong

Proceedings of the Symposium Held at Materials Science & Technology 2010, Houston Texas, October 18-20 The book provides a taste of the wide range of topics that ICME encompasses, the nature of multiple scale modeling, and the interdisciplinary natur