CCDC Publications
As an active, independent research centre, we publish regularly in the scientific literature.
Here we present papers published in the scientific literature by the CCDC team and with our collaborators across industry and academia.
Predicting particle quality attributes of organic crystalline materials using Particle Informatics
Emilia Prandini, Eleonora Calì, Andrew G.P. Maloney, Emmanuele Parisi, Elena Simone
DOI
10.1016/j.powtec.2024.119927
Chemistry Digital Standards: Tools for an increasingly digital research culture
Fatima Mustafa, Leah McEwen, Ian Bruno
DOI
10.1515/ci-2024-0105
A Multidisciplinary Hyper-Modeling Scheme in Personalized In Silico Oncology: Coupling Cell Kinetics with Metabolism, Signaling Networks, and Biomechanics as Plug-In Component Models of a Cancer Digital Twin
Eleni Kolokotroni, Daniel Abler, Alokendra Ghosh, Eleftheria Tzamali, James Grogan, Eleni Georgiadi, Philippe Büchler, Ravi Radhakrishnan, Helen Byrne, Vangelis Sakkalis, Katerina Nikiforaki, Ioannis Karatzanis, Nigel J. B. McFarlane, Djibril Kaba, Feng Dong, Rainer M. Bohle, Eckart Meese 14,Norbert Graf, Georgios Stamatakos
DOI
10.3390/jpm14050475
A Case of Unusual Cocrystal Polymorphs of Caffeine and Phenylboronic Acid: Cambridge Structural Database Tools in Action
Karolina Kopczyńska, Christopher J. Kingsbury, Elna Pidcock, Alexandru A. Moldovan, Izabela D. Madura
DOI
10.1021/acs.cgd.4c00378
Surface Analysis─From Crystal Structures to Particle Properties
Alexandru A. Moldovan and Andrew G. P. Maloney
DOI
10.1021/acs.cgd.4c00259
Raw diffraction data and reproducibility
Loes M. J. Kroon-Batenburg, Matthew P. Lightfoot, Natalie T. Johnson, John R. Helliwell
DOI
10.1063/4.0000232
The Advantages of Flexibility: The Role of Entropy in Crystal Structures Containing C–H···F Interactions
Cameron J. G. Wilson, Jan Plesniar, Heike Kuhn, Jeff Armstrong, Peter A. Wood, Simon Parsons
DOI
10.1021/acs.cgd.4c00042
Crystal size, shape, and conformational changes drive both the disappearance and reappearance of ritonavir polymorphs in the mill
Pietro Sacchi, Sarah E. Wright, Petros Neoptolemou, Giulio I. Lampronti, Ashwin Kumar Rajagopalan, Weronika Kras, Caitlin L. Evans, Paul Hodgkinson, Aurora J. Cruz-Cabeza
DOI
10.1073/pnas.2319127121
The interoperability of crystallographic data and databases
Alice Brink, Ian Bruno, John R. Helliwell, Brian McMahon
DOI
10.1107/S2052252523010424
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
Benoit Baillif, Jason Cole, Ilenia Giangreco, Patrick McCabe, Andreas Bender
DOI
10.1186/s13321-023-00794-w
Predicting crystal form stability under real-world conditions
Dzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, Kiran Sasikumar, Hanno Dietrich, Julian Helfferich, Luc Aerts, Doris E. Braun, Anders Broo, Antonio G. DiPasquale, Alfred Y. Lee, Sarah Le Meur, Sten O. Nilsson Lill, Walter J. Lunsmann, Alessandra Mattei, Pierandrea Muglia, Okky Dwichandra Putra, Mohamed Raoui, Susan M. Reutzel-Edens, Sandrine Rome, Ahmad Y. Sheikh, Alexandre Tkatchenko, Grahame R. Woollam, Marcus A. Neumann
DOI
10.1038/s41586-023-06587-3
Do metastable polymorphs always grow faster? Measuring and comparing growth kinetics of three polymorphs of tolfenamic acid
Pietro Sacchi, Petros Neoptolemou, Roger J Davey, Susan Reutzel-Edens, Aurora Jose Cruz-Cabeza
DOI
10.1039/D3SC02040A