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Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework - Catherine Aitchison, Christopher Kane, David P. Mcmahon, Peter Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn Zwijnenburg, Reiner Sebastian Sprick, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Type: Article | 2020

Mining predicted crystal structure landscapes with high throughput crystallisation: Old molecules, new insights - Peng Cui, David P. Mcmahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Type: Article | 2019

Type: Dataset | 2020 | University of Southampton

Exploring the multi-minima behavior of small molecule crystal polymorphs at finite temperature - Eric C. Dybeck, David P. Mcmahon, Graeme M. Day and Michael R. Shirts
Type: Article | 2019

Type: Dataset | 2017 | University of Southampton

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage - David P. Mcmahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T.A. Jones, Andrew I. Cooper and Graeme M. Day
Type: Article | 2018

Functional materials discovery using energy–structure–function maps - Angeles Pulido, Linjiang Chen, Tomasz Kaczorowski, Daniel Holden, Marc A. Little, Samantha Y. Chong, Benjamin J. Slater, David P. Mcmahon, Baltasar Bonillo, Chloe J. Stackhouse, Andrew Stephenson, Christopher M. Kane, Rob Clowes, Tom Hasell, Andrew I. Cooper and Graeme M. Day
Type: Article | 2017

Report on the sixth blind test of organic crystal-structure prediction methods - Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswate Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. can den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Chritina-Anna Gatsiou, Thomas S. Gee, Rene de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W.M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniel T. de Jong, John Kendrick, Niek J.J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J.J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artem E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szaleqicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom
Type: Article | 2016

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