Crystal structure prediction
The ability to predict crystal structures from first principles has been one of the great challenges for computational chemistry. Development of methods for crystal structure prediction (CSP) is a central focus of work in our research group. The goal of reliable and affordable CSP involves a number of big challenges:
Lattice energy surfaces are complex, high-dimensional, and are defined by a range of types and strengths of interactions. Experimentally realisable crystal structures correspond to local minima on this energy surface, so it is important for CSP methods to reliably locate all local minima on the lattice energy surface within the energetically accessible energy range from the global minimum (lowest energy possible crystal structure). This is not simply a global optimisation problem because this accessible energy range can be very wide, including hundreds or more structures.
The second challenge is to accurately predict the thermodynamic stability of the predicted crystal structures. For many organic molecules, putative crystal structures are separated by fractions of a kJ/mol, which is challenging for any existing computational method. The requirement to assess large numbers of predicted structures means that we need methods that are computationally efficient and available for the intended users of CSP. To meet these challenges, we combine the use of accurate atomistic force fields, quantum mechanics and machine learning.
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
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
ournal of the American Cheical Society, 144, 9893-9901 (2022).
Aaron Gabriel Nunez Avila, Benoît Deschênes-Simard, Joseph E. Arnold, Mathieu Morency, Daniel Chartrand, Thierry Maris, Gilles Berger, Graeme M. Day, Stephen Hanessian and James D. Wuest
The Journal of Organic Chemistry, 87, 6680-6694 (2022).
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.
Shiyue Yang and Graeme M. Day
J. Chem. Theory Comput., (2021) 17, 3, 1988-1999.
Scott M Woodley, Graeme M Day, and C Richard A Catlow
Philosophical Transactions of The Royal Society A, (2020) 378:20190600.
Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, and Jonathan W. Steed
Journal of the American Chemical Society, 142, 16668-16680 (2020)
Olga Egorova, Roohollah Hafizi, David C Woods and Graeme M. Day
J. Phys. Chem. A, 124, 8065-8078 (2020)
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)
Marta K. Dudek, Piotr Paluch, Justyna Śniechowska, Karol P. Nartowski, Graeme M. Day and Marek J. Potrzebowski
CrystEngComm, 22, 4969-4981 (2020)
CrystEngComm HOT article!
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, published online (2020)
Rebecca L. Greenaway, Valentine Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim E. Jelfs
Angewandte Chemie International Edition, accepted for publication, published online (2019)
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)
Eric C. Dybeck, David P Mcmahon, Graeme M. Day and Michael R. Shirts
Crystal Growth & Design, published online (2019)
David McDonagh, Chris-Kriton Skylaris and Graeme M. Day
Journal of Chemical Theory and Computation, 15, 2743-2758 (2019)
Marta K. Dudek and Graeme M. Day
CrystEngComm, 21, 2067-2079 (2019)
Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, David Bowskill, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Jason Cole, Aurora J. Cruz-Cabeza, Graeme M. Day, Volker L. Deringer, Rui Guo, Alan Hare, Julian Helfferich, Johannes Hoja, Luca Iuzzolino, Samuel Jobbins, Noa Marom, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Pablo Piaggi, Sarah L. Price, Susan Reutzel-Edens, Ivo Rietveld, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Christopher Taylor, Alexandre Tkatchenko, Seiji Tsuzuki, Joost van den Ende, Scott M. Woodley, Grahame Woollam and Qiang Zhu
Faraday Discussions, 211, p.325-381 (2018)
Claire S. Adjiman, Jan Gerit Brandenburg, Doris E. Braun, Jason Cole, Christopher Collins, Andrew I. Cooper, Aurora J. Cruz-Cabeza, Graeme M. Day, Marta Dudek, Alan Hare, Luca Iuzzolino, David McKay, John B. O. Mitchell, Sharmarke Mohamed, Sridhar Neelamraju, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Angeles Pulido, Susan Reutzel-Edens, Ivo Rietveld, Michael T. Ruggiero, J. Christian Schön, Seiji Tsuzuki, Joost van den Ende, Grahame Woollam and Qiang Zhu
Faraday Discussions, 211, p.493-539 (2018)
Virginia Burger, Frederik Claeyssens, Daniel W. Davies, Graeme M. Day, Matthew S. Dyer, Alan Hare, Yi Li, Caroline Mellot-Draznieks, John B. O. Mitchell, Sharmarke Mohamed, Artem R. Oganov, Sarah L. Price, Michael Ruggiero, Matthew R. Ryder, German Sastre, J. Christian Schön, Peter Spackman, Scott M. Woodley and Qiang Zhu
Faraday Discussions, 211, p.613-642 (2018)
Matthew Addicoat, Claire S. Adjiman, Mihails Arhangelskis, Gregory J. O. Beran, Jan Gerit Brandenburg, Doris E. Braun, Virginia Burger, Asbjoern Burow, Christopher Collins, Andrew Cooper, Graeme M. Day, Volker L. Deringer, Matthew S Dyer, Alan Hare, Kim E. Jelfs, Julian Keupp, Stefanos Konstantinopoulos, Yi Li, Yanming Ma, Noa Marom, David McKay, Caroline Mellot-Draznieks, Sharmarke Mohamed, Marcus Neumann, Sten Nilsson Lill, Jonas Nyman, Artem R. Oganov, Sarah L. Price, Susan Reutzel-Edens, Michael Ruggiero, German Sastre, Rochus Schmid, Julia Schmidt, J. Christian Schön, Peter Spackman, Seiji Tsuzuki, Scott M. Woodley, Shiyue Yang and Qiang Zhu
Faraday Discussions, 211, p.133-180 (2018)
Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti, Graeme M. Day
Chemistry of Materials, 30, p.4361-4371 (2018)
David P. McMahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T. A. Jones, Andrew I. Cooper and Graeme M. Day
Faraday Discussions, 211, p.383-399 (2018)
Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti
Chemical Science, 9, 1289-1300 (2018)
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)
Jonathan A. Foster, Krishna K. Damodaran, Antoine Maurin, Graeme M. Day, Hugh P. G. Thompson, Gary J. Cameron, Jenifer Cuesta Bernal and Jonathan W. Steed
Chemical Science, 8, 78-84 (2017)
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. van 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, Colin R. Groom
Acta Crystallographica B, 72, 439-459 (2016)
Qiang Zhu, Alexander G. Shtukenberg, Damien John Carter, Tang-Qing Yu, Jingxiang Yang, Ming Chen, Paolo Raiteri, Artem R. Oganov, Boaz Pokroy, Iryna Polishchuk, Peter J. Bygrave, Graeme M. Day, Andrew L. Rohl, Mark Edward Tuckerman, and Bart Kahr
Journal of the American Chemical Society, 138, 4881-4889 (2016)
Francesca Piana, David H. Case, Susana M. Ramalhete, Giusepe Pilelo, Marco Facciotti, Graeme M. Day, Yaroslav Z. Khimyak, Jesus Angulo, Richard C. D. Brown and Philip Gale
Soft Matter, 12, 4034-4043 (2016)
David H. Case, Josh E. Campbell, Peter J. Bygrave and G. M. Day
Journal of Chemical Theory and Computation, 12, 910-924 (2016)
Kreshnik Hoxha, David H. Case, G. M. Day and Timothy J. Prior
CrystEngComm, 17, 7130-7141 (2015)
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)
D.-K. Bucar, G. M. Day, I. Halasz, G. G. Z. Zhang, J. R. G. Sander, D. G. Reid, L. R. G. MacGillivray, M. J. Duer and W. Jones
Chemical Science, 4, 4417-4425 (2013)
Selected as a HOT article and highlighted in Chemistry World.
M. D. Eddleston, B. Patel, G. M. Day and W. Jones
Crystal Growth & Design, 13, 4599-4606 (2013)
M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones
Chemistry - A European Journal, 19, 7883-7888 (2013)
M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones
Chemistry - A European Journal, 19, 7874-7882 (2013)
Crystal Structure Prediction
D. Yan, A. Delori, G. Lloyd, B. Patel, T. Friscic, G. M. Day, D.-K. Bucar, W. Jones, J. Lu, M. Wei, D. G. Evans, X. Duan
in Supramolecular Chemistry: from Molecules to Nanomaterials, J.W. Steed and P.A. Gale, eds; 2012, John Wiley & Sons Ltd, Chichester, UK, pp 2905-2926.
D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti and I. K. Zhitkov
Acta Crystallographica B, 67, 535-551 (2011)
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)
A. J. Cruz-Cabeza, G. M. Day and W. Jones
Physical Chemistry Chemical Physics, 13, 12808-12816 (2011)
A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, S. L. Price, P. T. A. Galek, G. M. Day and A. J. Cruz-Cabeza
International Journal of Pharmaceutics, 418, 168-178 (2011)
Invited contribution to a themed issue on 'A priori Performance Predictions'
G. M. Day
Crystallography Reviews, 17 (1), 3-52 (2011)
M. U. Schmidt, E. F. Paulus, N. Rademacher and <B>G. M. Day
Acta Crystallographica Section B, 66, 515-526 (2010)
D. J. Adams, K. Morris, L. Chen, L. Serpell, J. Basca and G. M. Day
Soft Matter, 6, 4144-4156 (2010)
C. H. Gorbitz, B. Dalhus and G. M. Day
Physical Chemistry Chemical Physics, 12, 8466-8477 (2010)
G. M. Day and T. G. Cooper
CrystEngComm, 12, 2443-2453 (2010)
Invited contribution to an 'Emerging Talent' themed issue
A. J. Cruz-Cabeza, S. Karki, L. Fabian, T. Friscic, G. M. Day and W. Jones
Chemical Communications, 46, 2224-2226 (2010)
Computational crystal structure prediction: towards in silico solid form screening
G. M. Day
in Organic Crystal Engineering - Frontiers in Crystal Engineering, Tiekink, Vittal, Zaworotko, eds; 2010, Wiley.
A. J. Cruz-Cabeza, G. M. Day and W. Jones
Chemistry - A European Journal, 15, 13033-13040 (2009)
G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, G. R. Desiraju, T. S. Thakur, B. P. van Eijck, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, M. A. Neumann, F. J. J. Leusen, J. Kendrick, S. L. Price, A. J. Misquitta, P. G. Karamertzanis, G. W. A. Welch, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, J. van de Streek, A. K. Wolf and B. Schweizer
Acta Crystallographica B, 65, 107-125 (2009)
Feature Article
T. G. Cooper, K. E. Hejczyk, W. Jones and G. M. Day
The Journal of Chemical Theory and Computation, 4, 1795-1805 (2008)
A. J. Cruz-Cabeza, G. M. Day and W. Jones
Chemistry - A European Journa, 14, 8830-8836 (2008)
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)
T. G. Cooper, W. Jones, W. D. S. Motherwell and G. M. Day
CrystEngComm, 9, p.595-602 (2007)
A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones
Chemical Communications, p.1600-1602 (2007)
A. J. Cruz Cabeza, E. Pidcock, G. M. Day, W. D. S. Motherwell and W. Jones
CrystEngComm, 9, p.556-560 (2007)
G. M. Day, W. D. S. Motherwell and W. Jones
Physical Chemistry Chemical Physics, 9, p.1693-1704 (2007)
A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones
Crystal Growth & Design, 7 (1), p.100-107 (2007)
A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones
Journal of the American Chemical Society, 128 (45), p.14466-14467 (2006)
G. M. Day, J. van de Streek, A. Bonnet, J. C. Burley, W. Jones and W. D. S. Motherwell
Crystal Growth & Design, 6 (10), p.2301-2307 (2006)
G. M. Day and W. D. S. Motherwell
Crystal Growth & Design, 6 (9), p.1985-1990 (2006)
Hot article
A. J. Cruz-Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones
Crystal Growth & Design, 6 (8), p.1858-1866 (2006)
G. M. Day, A. Trask, W. D. S. Motherwell and W. J. Jones
Chemical Communications, p.54-56 (2006)
G. M. Day, W. D. S. Motherwell, H. Ammon, S. X. M. Boerrigter, R. G. Della Valle, E. Venuti, A. Dzyabchenko, J. Dunitz, B. P. van Eijck, P. Erk, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, F. J. J. Leusen, C. Liang, C. C. Pantelides, P. G. Karamertzanis, S. L. Price, T. C. Lewis, A. Torrissi, H. Nowell, H. Scheraga, Y. Arnautova, M. U. Schmidt, B. Schweizer and P. Verwer
Acta Crystallographica B, 61, p.511-527 (2005)
I. D. H. Oswald, D. R. Allan, G. M. Day, W. D. S. Motherwell and S. Parsons
Crystal Growth & Design, 5 (3), p.1055-1071 (2005)
G. M. Day, W. D. S. Motherwell and W. Jones
Crystal Growth & Design, 5 (3), p.1023-1033 (2005)
G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell and W. Jones
Crystal Growth & Design, 4 (6), p.1327-1340 (2004)
G. M. Day and S. L. Price
Journal of the American Chemical Society, 125 (52), p. 16434-16443 (2003)
A.T. Anghel, G. M. Day and S. L. Price
CrystEngComm, 4< (62), p.348-355 (2002).
T. C. Lewis, D. A. Tocher, G. M. Day and S. L. Price
CrystEngComm, 5 (2), p.3-9 (2003).
T. Beyer, G. M. Day and S. L. Price
Journal of the American Chemical Society, 123 (21), p.5086-5094 (2001)