Materials discovery
The ability to predict the solid state structure of materials provides an exciting opportunity to explore materials in silico to inform experimental materials discovery programmes. We are developing the ways that we use computational methods alongside experiment, not only to accelerate discovery but also to help us discover materials that might not have been discovered without computational guidance.
Caitlin E Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M Day, Anna G Slater, John W Ward, Marc Adrian Little, Andrew I Cooper,
Angewandte Chemie International Edition, 2023: https://doi.org/10.1002/anie.202303167
Norbert M Villeneuve, Joshua Dickman, Thierry Maris, Graeme M Day, James D Wuest
Crystal Growth & Design, 23, 273-288 (2023).
Megan O’Shaughnessy, Peter R Spackman, Marc A Little, Luca Catalano, Alex James, Graeme M Day, Andrew I Cooper
Chemical Communications, 58, 13254-13257 (2022).
Analogy Powered by Prediction and Structural Invariants: Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal
Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, Graeme M. Day, Marc A. Little, and Andrew I. Cooper
Journal of the American Cheical Society, accepted for publication (2022).
Edward O. Pyzer-Knapp, Linjiang Chen, Graeme M. Day, Andrew I. Cooper
Science Advances, 7, eabi4763 (2021).
Donglin He, Chengxi Zhao, Dr. Linjiang Chen, Dr. Marc A. Little, Dr. Samantha Y. Chong, Rob Clowes, Katherine McKie, Mark G. Roper, Graeme M. Day, Ming Liu, Andrew I. Cooper
Chemistry - A European Journal, 27, 10589-10594 (2021).
Chengxi Zhao, Linjiang Chen, Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme M. Day and Andrew I. Cooper
Nature Communications, (2021), 12, article number 817.
Chi Y. Cheng, Josh E. Campbell and Graeme M. Day
Chemical Science, 11, 4922-4933 (2020)
Chemical Science HOT article!
Peng Cui, Erik Svensson Grape, Peter R. Spackman, Yue Wu, Rob Clowes, Graeme M. Day, A. Ken Inge, Marc A. Little, and Andrew I. Cooper
Journal of the American Chemical Society, 142, 12743-12750 (2020)
Catherine M. Aitchison, Christopher M. Kane, David P. McMahon, Peter R. Spackman, Angeles Pulido, Xiaoyan Wang, Liam Wilbraham, Linjiang Chen, Rob Clowes, Martijn A. Zwijnenburg, Reiner Sebastian Sprick, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Journal of Materials Chemistry A, 8, 7158-7170 (2020)
Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights
Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Chemical Science, accepted for publication (2019)
Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti, Graeme M. Day
Chemistry of Materials, 30, p.4361-4371 (2018)
Kecheng Jie, Ming Liu, Yujuan Zhou, Marc A. Little, Angeles Pulido, Samantha Y. Chong, Andrew Stephenson, Ashlea R. Hughes, Fumiyasu Sakakibara, Tomoki Ogoshi, Frederic Blanc, Graeme M. Day, Feihe Huang, Andrew I. Cooper
Journal of the American Chemical Society, 140, 6921-6930 (2018)
Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti
Chemical Science, 9, 1289-1300 (2018)
Graeme M. Day and Andrew I. Cooper
Advanced Materials, 1704944, (2018)
Josh E. Campbell, Jack Yang and Graeme M. Day
Journal of Materials Chemistry C, 5, 7574-7584 (2017)
Anna G. Slater, Paul S. Reiss, Angeles Pulido, Marc A. Little, Daniel L. Holden, Linjiang Chen, Samantha Y. Chong, Ben M. Alston, Rob Clowes, Maciej Haranczyk, Michael E. Briggs, Tom Hasell, Graeme M. Day and Andrew I. Cooper
ACS Central Science, 3, 734-742 (2017)
Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan
Chemical Society Reviews, 46, 3286-3301 (2017)
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
Nature, 543, 657-664 (2017)
A. G. Slater, M. A. Little, A. Pulido, S. Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M. E. Briggs, T. Hasell, K. E. Jelfs, G. M. Day and A. I. Cooper
Nature Chemistry, 9, 17-25 (2017)
Mihails Arhangelskis, Mark D. Eddleston, David G. Reid, Graeme M. Day, Dejan-Kresimir Bucar, Andrew J. Morris, and William Jones
Chemistry - A European Journal, 22, 10065-10073 (2016)
E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffmann, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper and G. M. Day
Chemical Science, 5, 2235-2245 (2014)
T. Hasell, J.L. Culshaw, S.Y. Chong, M. Schmidtmann, M.A. Little, K.E. Jelfs, E. O. Pyzer-Knapp, H. Shepherd, D.J. Adams, G. M. Day and A.I. Cooper
Journal of the American Chemical Society, 136, 1438-1448 (2014)
K. E. Jelfs , E. G. B. Eden , J. L. Culshaw , S. Shakespeare , E. O. Pyzer-Knapp , H. P. G. Thompson , J. Bacsa, G. M. Day, D. J. Adams and A. I. Cooper
Journal of the American Chemical Society, 135, 9307-9310 (2013)
J. T. A. Jones, T. Hasell, X. Wu, J. Bacsa, K. E. Jelfs, M. Schmidtmann, S. Y. Chong, D. J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day and A. I. Cooper
Nature, 474, 367-371 (2011)
J. T. A. Jones, D. Holden, T. Mitra, T. Hasell, D. J. Adams, K. E. Jelfs, A. Trewin, D. J. Willock, G. M. Day, J. Basca, A. Steiner, A. I. Cooper
Angewandte Chemie international edition, 50 (3), 749-753 (2011)
D. J. Adams, K. Morris, L. Chen, L. Serpell, J. Basca and G. M. Day
Soft Matter, 6, 4144-4156 (2010)
A. J. Cruz-Cabeza, G. M. Day and W. Jones
Chemistry - A European Journal, 15, 13033-13040 (2009)
K. M. Anderson, G. M. Day, M. J. Paterson, P. Byrne, N. Clarke and J. W. Steed
Angewandte Chemie international edition, 47, p.1058-1062 (2008)