Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

por Sugden, Isaac, Adjiman, Claire S., Pantelides, Constantinos C.
Publicado 2016

Efficient Screening of Coformers for Active Pharmaceutical Ingredient Cocrystallization

por Sugden, Isaac J., Braun, Doris E., Bowskill, David H., Adjiman, Claire S., Pantelides, Constantinos C.
Publicado 2022

How many more polymorphs of ROY remain undiscovered

por Beran, Gregory J. O., Sugden, Isaac J., Greenwell, Chandler, Bowskill, David H., Pantelides, Constantinos C., Adjiman, Claire S.
Publicado 2021

Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach

por Shunnar, Abeer F., Dhokale, Bhausaheb, Karothu, Durga Prasad, Bowskill, David H., Sugden, Isaac J., Hernandez, Hector H., Naumov, Panče, Mohamed, Sharmarke
Publicado 2020

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

por 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.
Publicado 2016