Publications

143. Pushing technique boundaries to probe conformational polymorphism

Martin Ward, Christopher R Taylor, Matthew R. Mulvee, Giulio Lampronti, Ana M. Belenguer, Jonathan W. Steed, Graeme M. Day, Iain Oswald

Crystal Growth & Design, (2023)

142. Crystal Structure Prediction of Energetic Materials

Joseph E. Arnold, Graeme M Day

Crystal Growth & Design, 23, 6149-6160 (2023): https://doi.org/10.1021/acs.cgd.3c00706

141. Reducing overprediction of molecular crystal structures via threshold clustering

Patrick W. V. Butler, Graeme M Day

Proceedings of the National Academy of Sciences, 120 (23) e2300516120 (2023): https://doi.org/10.1073/pnas.2300516120

140. Experimental Confirmation of a Predicted Porous HydrogenBonded Organic Framework

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, 62, e202303167 (2023): https://doi.org/10.1002/anie.202303167

139. Seeking rules governing mixed molecular crystallization

Norbert M Villeneuve, Joshua Dickman, Thierry Maris, Graeme M Day, James D Wuest

Crystal Growth & Design, 23, 273-288 (2023).

138. Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Shiyue Yang, Graeme M. Day

Communications Chemistry, 5, article number 86 (2022).

Highlighted as an Editor's highlight from 2022.

137. Densest plane group packings of regular polygons

Miloslav Torda, John Y Goulermas, Vitaliy Kurlin, Graeme M Day

Physical Review E, 106, 054603 (2022).

136. Roles and opportunities for machine learning in organic molecular crystal structure prediction and its applications

Rebecca J Clements, Joshua Dickman, Jay Johal, Jennie Martin, Joseph Glover, Graeme M Day

MRS Bulletin, 47, 1054–1062 (2022)

135. Targeted design of porous materials without strong, directional interactions

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).

134. 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, 144, 9893-9901 (2022).

133. Surprising Chemistry of 6-Azidotetrazolo[5,1-a]phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives

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).

132. De novo crystal structure determination from machine learned chemical shifts

Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day, Lyndon Emsley

Journal of the American Chemical Society, 144, 16, 7215-7223 (2022).

131. Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps

Edward O. Pyzer-Knapp, Linjiang Chen, Graeme M. Day, Andrew I. Cooper

Science Advances, 7, eabi4763 (2021).

130. Inherent Ethyl Acetate Selectivity in a Trianglimine Molecular Solid

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).

129. Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals

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.

128. Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling

Shiyue Yang and Graeme M. Day

J. Chem. Theory Comput., (2021) 17, 3, 1988-1999.

127. Structure prediction of crystals, surfaces and nano-particles

Scott M Woodley, Graeme M Day, and C Richard A Catlow

Philosophical Transactions of The Royal Society A, (2020) 378:20190600.

126. Minimizing polymorphic risk through cooperative computational and experimental exploration

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)

125. Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Olga Egorova, Roohollah Hafizi, David C Woods and Graeme M. Day

J. Phys. Chem. A, 124, 8065-8078 (2020)

124. An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction

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)

123. Combining forces: complementary techniques brought together to determine tricky crystal structures

Graeme M. Day

Acta Cryst. B76, 294-295 (2020) (scientific commentary)

122. Crystal structure determination of an elusive methanol solvate–hydrate of catechin using crystal structure prediction and NMR crystallography

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!

121. Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery

Chi Y. Cheng, Josh E. Campbell and Graeme M. Day

Chemical Science, 11, 4922-4933 (2020)

Chem. Sci. HOT article!

120. Photocatalytic Proton Reduction by a Computationally Identified, Molecular Hydrogen-Bonded Framework

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)

119. From Concept to Crystals via Prediction: Multi‐Component Organic Cage Pots by Social Self‐Sorting

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, 58, 16275-16281 (2019)

118. 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, 10, 9988-9997 (2019)

117. 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

Crystal Growth & Design, 19, 5568-5580 (2019)

116. Undestanding the formation of apremilast cocrystals

Marta K. Dudek, Ewelina Wielgus, Piotr Paluch, Justyna Sniechowska, Maciej Kostrzewa, Graeme M. Day, Grzegorz D. Bujacz and Marek J. Potrzebowski

Acta Crystallographica B, 75, 803-814 (2019)

115. Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints

Albert Hofstetter, Martins Balodis, Federico M. Paruzzo, Cory M. Widdifield, Gabriele Stevanato, Arthur C. Pinon, Peter J. Bygrave, Graeme M. Day and Lyndon Emsley

Journal of the American Chemical Society, 141, 16624-16634 (2019)

114. Machine-Learned Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris and Graeme M. Day

Journal of Chemical Theory and Computation, 15, 2743-2758 (2019)

113. Explaining crystallization preferences of two polyphenolic diastereoisomers by crystal structure prediction

Marta K. Dudek and Graeme M. Day

CrystEngComm, 21, 2067-2079 (2019)

112. Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Luc M. LeBlanc, Stephen G. Dale, Christopher R. Taylor, Axel D. Becke, Graeme M. Day and Erin R. Johnson

Angewandte Chemie International Edition, 57, p.14906-14910 (2018)

111. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

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)

110. Applications of crystal structure prediction, organic molecular structures: general discussion

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)

109. Applications of crystal structure prediction, inorganic and network structures: general discussion

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)

108. Structure searching methods: general discussion

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)

107. Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti, Graeme M. Day

Chemistry of Materials, 30, p.4361-4371 (2018)

106. Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

Emily N. Pinter, Lee S. Cantrell, Graeme M. Day, Kraig A. Wheeler

CrystEngComm, 20, p.4213-4220 (2018)

105. Near-Ideal Xylene Selectivity in Adaptive Molecular Pillar[n]arene Crystals

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)

104. 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

Faraday Discussions, 211, p.383-399 (2018)

103. Evaluating the energetic driving force for co-crystal formation

Christopher R. Taylor and Graeme M. Day

Crystal Growth & Design, 18, 892-904 (2018)

102. Machine Learning for the Structure-Energy-Property Landscapes of Molecular Crystals

Felix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti

Chemical Science, 9, 1289-1300 (2018)

101. Energy-Structure-Function Maps: Cartography for Materials Discovery

Graeme M. Day and Andrew I. Cooper

Advanced Materials, 1704944, (2018)

100. Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors

Josh E. Campbell, Jack Yang and Graeme M. Day

Journal of Materials Chemistry C, 5, 7574-7584 (2017)

99. The Plot Thickens, Gelation by Phenylalanine in Water and Dimethyl Sulfoxide

Karol P. Nartowski, Susana M. Ramalhete, Peter C. Martin, Jamie S. Foster, Margaux Heinrich, Mark D Eddleston, Hayley R. Green, Graeme M. Day, Yaroslav Z. Khimyak, and Gareth O. Lloyd

Crystal Growth & Design, 17, 4100-4109 (2017)

98. Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

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)

97. Application of computational methods to the design and characterisation of porous molecular materials

Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan

Chemical Society Reviews, 46, 3286-3301 (2017)

96. 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

Nature, 543, 657-664 (2017)

95. Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy

Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter J. Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme M. Day and Perttu Lantto

Chemistry - A European Journal, 23, 5258-5269 (2017)

94. Reticular Synthesis of Porous Molecular 1-Dimensional Nanotubes and 3-Dimensional Networks

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)

93. Pharmaceutical Polymorph Control in a Drug-Mimetic Supramolecular Gel

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)

92. Modelling temperature-dependent properties of polymorphic organic molecular crystals

Jonas Nyman and Graeme M. Day

Physical Chemistry Chemical Physics, 18, 31132-31143 (2016)

91. Enhanced NMR discrimination of pharmaceutically relevant molecular crystal forms through fragment-based ab initio chemical shift predictions

Jonas Nyman and Graeme M. Day

Crystal Growth & Design, 16, 6479-6493 (2016)

90. Introduction to the special issue on crystal structure prediction

Graeme M. Day and Carl Henrik Gorbitz

editorial for crystal structure prediction special issue of Acta Crystallographica Section B

Acta Crystallographica Section B, 72, 435-436 (2016)

89. Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals

Joshua D. Hartman, Ryan A. Kudla, Graeme M. Day, Leonard J. Mueller and Gregory J. O. Beran

Physical Chemistry Chemical Physics, 18, 21686-21709 (2016)

88. 2016 New talent: crystal engineering at its biggest and strongest

Rahul Banerjee, Graeme M. Day, Tomislav Friscic and Hongjie Zhang

editorial for the 2016 New talend issue of CrystEngComm

CrystEngComm, 18, 3963-3967 (2016)

87. Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

Jonas Nyman, Orla Sheehan Pundyke and Graeme M. Day

Physical Chemistry Chemical Physics, 18, 15828-15837 (2016)

86. An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics

Edward O. Pyzer-Knapp, Hugh P. G. Thompson and Graeme M. Day

Acta Crystallographica B, 72, 72, 477-487 (2016)

85. Rationalization of the color properties of fluorescein in the solid state: a combined computational and experimental studys using atomic multipole electrostatics

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)

84. 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. 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)

83. Solid-state chemistry and polymorphism of the nucleobase adenine

Tomislav Stolar, Stipe Lukin, Josip Pozar, Mirta Rubcic, Graeme M. Day, Ivana Biljan, Gordan Horvat, Dubravka Sisak Jung, Krunoslav Uzarevic, Ernest Mestrovic and Ivan Halasz

Crystal Growth & Design, 16, 3262-3270 (2016)

82. Resorcinol Crystallization from the Melt: A New Ambient Phase and New Riddles

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)

81. Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR

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)

80. Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials

G. M. Day

in Computational Pharmaceutical Solid State Chemistry; Yuriy A. Abramov, ed; 2016, Wiley.

79. Convergence properties of crystal structure prediction by quasi-random sampling

David H. Case, Josh E. Campbell, Peter J. Bygrave and G. M. Day

Journal of Chemical Theory and Computation, 12, 910-924 (2016)

78. Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

Kreshnik Hoxha, David H. Case, G. M. Day and Timothy J. Prior

CrystEngComm, 17, 7130-7141 (2015)

77. Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces

Mark D. Eddleston, Katarzyna E. Hejczyk, Andrew M. Cassidy, Hugh P. G. Thompson, G. M. Day and William Jones

Crystal Growth & Design, 15 (5), 2514-2523 (2015)

76. Static and lattice vibrational energy differences between polymorphs

Jonas Nyman and G. M. Day

CrystEngComm, 17, 5154-5165 (2015)

selected as a HOT article and one of the most downloaded articles in CrystEngComm

75. Modelling the crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations

A. Ben Fredj and G. M. Day

Journal of Molecular Modelling, 21, 211- (2015)

74. Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

H. P. G. Thompson and G. M. Day

Chemical Science, 5, 3173-3182 (2014)

73. Predicted crystal energy landscapes of porous organic cages

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)

72. Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?

P. J. Bygrave, D. H. Case and G. M. Day

Faraday Discussions, 170, 41-57 (2014)

71. Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents

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)

70. De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography

M. Baias, J.-M. Dumez, P. H. Svensson, S. Schantz, G. M. Day and L. Emsley

Journal of the American Chemical Society, 135, 17501-17507 (2013)

Highlighted in C&E News.

69. The curious case of (caffeine).(benzoic acid): How heteronuclear seeding allowed the formation of an elusive cocrystal

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.

68. Cocrystallisation by freeze-drying: preparation of novel multicomponent crystal forms

M. D. Eddleston, B. Patel, G. M. Day and W. Jones

Crystal Growth & Design, 13, 4599-4606 (2013)

67. In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions

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)

66. Powder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR Spectroscopy

M. Baias, C. M. Widdifield, J.-N. Dumez, H. P. G. Thompson, T. G. Cooper, E. Salager, S. Bassil, R. S. Stein, A. Lesage, G. M. Day, and L. Emsley

Physical Chemistry Chemical Physics, 15, 8069-8080 (2013)

65. Determination of the Crystal Structure of a New Polymorph of Theophylline

M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones

Chemistry - A European Journal, 19, 7883-7888 (2013)

64. Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach

M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones

Chemistry - A European Journal, 19, 7874-7882 (2013)

63. The monolayer structure of 1,2-bis(4-pyridyl)ethylene physisorbed on a graphite surface

A. Y. Brewer, T. Friscic, G. M. Day, L. M. Overoorde, J. E. Parker, C. N. Richardson, S. M. Clarke

Molecular Physics, 111, 73-79 (2013)

62. Single-crystal investigation of L-tryptophan with Z' = 16

C. H. Gorbitz, K. W. Törnroos and G. M. Day

Acta Crystallographica B, B68, 549-557 (2012)

61. Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

Daniele Tomerini and G. M. Day

in Terahertz Spectroscopy and Imaging, Springer Series in Optical Sciences (vol 171); Peiponen, Zeitler, Kuwata-Gonokami, eds; 2012, Springer.

60. Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities

J. Garcera, T. Friscic, K. E. Hejczyk, L. Fabian, S. M. Clarke, G. M. Day, E. Molins, W. Jones

CrystEngComm, 14, 7898-7906 (2012)

59. Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals

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

CrystEngComm, 14, 5121-5123 (2012)

58. Crystal Structure Prediction

G. M. Day

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.

57. A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene-type Organic Solid-State Materials

D. Yan, A. Delori, G. O. Lloyd, T. Friscic, G. M. Day, W. Jones, J. Lu, M. Wei, D. G. Evans and X. Duan

Angewandte Chemie international edition, 50, 12483-12486 (2011)

56. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test

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)

55. Modular and Predictable Assembly of Porous Organic Molecular Crystals

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)

54. Dynamic behaviour in the solid state

T. Friscic and G. M. Day

editorial for CrystEngComm, 13, 4303-4303 (2011)

53. Structure Prediction, Disorder and Dynamics in a DMSO Solvate of Carbamazepine

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Physical Chemistry Chemical Physics, 13, 12808-12816 (2011)

52. Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction

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'

51. The effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers

T. Friscic, D. G. Reid, G. M. Day, M. J. Duer and W. Jones

Crystal Growth & Design, 11, 972-981 (2011)

50. Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis

A. M. Belenguer, T. Friscic, G. M. Day and J. K. M. Sanders

Chemical Science, 2, 696-700 (2011)

49. Current approaches to predicting molecular organic crystal structures

G. M. Day

Crystallography Reviews, 17 (1), 3-52 (2011)

48. On-Off Porosity Switching in a Molecular Organic Solid

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)

47. The Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

R. Sanchez-Carrera, P. Paramonov, G. M. Day, V. Coropceanu, J.-L. Bredas

Journal of the American Chemical Society, 132, 14437-14446 (2010)

46. Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones

M. U. Schmidt, E. F. Paulus, N. Rademacher and G. M. Day

Acta Crystallographica Section B, 66, 515-526 (2010)

45. Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials

S. L. Price, M. Leslie, G. W. A. Welch, M. Habgood, L. S. Price, P. G. Karamertzanis and G. M. Day

Physical Chemistry Chemical Physics, 12, 8478-8490 (2010)

44. The delicate balance between gelation and crystallisation: structural and computational investigations

D. J. Adams, K. Morris, L. Chen, L. Serpell, J. Basca and G. M. Day

Soft Matter, 6, 4144-4156 (2010)

43. Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

C. H. Gorbitz, B. Dalhus and G. M. Day

Physical Chemistry Chemical Physics, 12, 8466-8477 (2010)

Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

G. M. Day and T. G. Cooper

CrystEngComm, 12, 2443-2453 (2010)

Invited contribution to an 'Emerging Talent' themed issue

42. A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

R. Li, J. A. Zeitler, D. Tomerini, E. P. J. Parrott, L. F. Gladden and G. M. Day

Physical Chemistry Chemical Physics, 12, 5329-5340 (2010)

41. Predicting Stoichiometry and Structure of Solvates

A. J. Cruz-Cabeza, S. Karki, L. Fabian, T. Friscic, G. M. Day and W. Jones

Chemical Communications, 46, 2224-2226 (2010)

40. Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR

E. Salager, G. M. Day, R. S. Stein, C. J. Pickard, B. Elena and L. Emsley

Journal of the American Chemical Society, 132, 2564-2566 (2010)

39. 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.

38. Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Chemistry - A European Journal, 15, 13033-13040 (2009)

37. Improving mechanical properties of crystalline solids by cocrystal formation: new compressible forms of paracetamol

S. Karki, T. Friscic, L. Fabian, P. R. Laity, G. M. Day and W. Jones

Advanced Materials, 21, 3905-3909 (2009)

36. Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: Naphthalene as a case study

V. Coropceanu, R. S. Sanchez-Carrera, P. Paramonov, G.M. Day and J.-L. Bredas

The Journal of Physical Chemistry C: Electron Transport, Optical and Electronic Devices, Hard Matter, 113, 4679-4686 (2009)

35. Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test

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

34. Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: A study of structurally similar cocrystals

E.P.J. Parrott, J.A. Zeitler, T. Friscic, M. Pepper, W. Jones, G.M. Day and L.F. Gladden

Crystal Growth & Design, 9, 1452-1460 (2009)

33. Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

T. G. Cooper, K. E. Hejczyk, W. Jones and G. M. Day

The Journal of Chemical Theory and Computation, 4, 1795-1805 (2008)

32. Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

A. J. Cruz-Cabeza, G. M. Day and W. Jones

Chemistry - A European Journa, 14, 8830-8836 (2008)

31. Modeling the interplay of inter- and intra-molecular hydrogen bonding in conformational polymorphs

P.G. Karamertzanis, G.M. Day, G.W.A. Welch, J. Kendrick, F.J.J. Leusen, M.A. Neumann and S.L. Price

The Journal of Chemical Physics, 128, 244708, (2008)

30. Structure Calculation of an Elastic Hydrogel from Sonication of Rigid Small Molecule Components

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)

29. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen and J. B. O. Mitchell

Molecular Pharmaceutics, 5, 266-279 (2008)

28. Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study

J. C. Burley, R. Gilmour, T. J. Prior and G. M. Day

Acta Crystallographica C, 64, o10-o14 (2008)

27. Database guided conformational selection in crystal structure prediction of alanine

T. G. Cooper, W. Jones, W. D. S. Motherwell and G. M. Day

CrystEngComm, 9, p.595-602 (2007)

26. Solvent inclusion in Form II carbamazepine

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Chemical Communications, p.1600-1602 (2007)

25. Space group selection for crystal structure prediction of solvates

A. J. Cruz Cabeza, E. Pidcock, G. M. Day, W. D. S. Motherwell and W. Jones

CrystEngComm, 9, p.556-560 (2007)

24. Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation

K. L. Nguyen, T. Friscic, G. M. Day, L. F. Gladden and W. Jones

Nature Materials, 6, p.206-209 (2007)

23. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital

G. M. Day, W. D. S. Motherwell and W. Jones

Physical Chemistry Chemical Physics, 9, p.1693-1704 (2007)

22. Importance of molecular shape for the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine type drug molecules

A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 7 (1), p.100-107 (2007)

21. Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals

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)

20. Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

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)

19. An experiment in crystal structure prediction by popular vote

G. M. Day and W. D. S. Motherwell

Crystal Growth & Design, 6 (9), p.1985-1990 (2006)

Hot article

18. Amide pyramidalization in carbamazepine: a flexibility problem in crystal structure prediction?

A. J. Cruz-Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones

Crystal Growth & Design, 6 (8), p.1858-1866 (2006)

17. Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine

G. M. Day, J. A. Zeitler, W. Jones, T. Rades and P. F. Taday

Journal of Physical Chemistry B, 110 (1), p.447-456 (2006)

16. Investigating the latent polymorphism of maleic acid

G. M. Day, A. Trask, W. D. S. Motherwell and W. J. Jones

Chemical Communications, p.54-56 (2006)

15. A third blind test of crystal structure prediction

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)