Crystal structure prediction from first principles: The crystal structures of glycine

Autor: Lund, Albert M., Pagola, Gabriel I., Orendt, Anita M., Ferraro, Marta B., Facelli, Julio C.

Publikováno v: In Chemical Physics Letters 17 April 2015 626:20-24

Carbonates, Thiocarbonates, and the Corresponding Monoalkyl Derivatives: III. The 13C Chemical Shift Tensors in Potassium Carbonate, Bicarbonate and Related Monomethyl Derivatives

Autor: Stueber, Dirk, Orendt, Anita M., Facelli, Julio C., Parry, Robert W., Grant, David M.

Publikováno v: In Solid State Nuclear Magnetic Resonance 2002 22(1):29-49

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/

Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT-D Study Using Quantum Espresso

Autor: Lund, Albert M., Orendt, Anita M., Pagola, Gabriel I., Ferraro, Marta B., Facelli, Julio C.

Publikováno v: Crystal Growth & Design; 20240101, Issue: Preprints

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