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.

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).

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)