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.
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
Augmented Reality for Enhanced Visualization of MOF Adsorbents
Lawson T. Glasby, Rama Oktavian, Kewei Zhu, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam
DOI
10.1021/acs.jcim.3c01190
Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report)
David G. Shaw, Ian Bruno, Stuart Chalk, Glenn Hefter, David Brynn Hibbert, Robin A. Hutchinson, M. Clara F. Magalhães, Joseph Magee, Leah R. McEwen, John Rumble, Gregory T. Russell, Earle Waghorne, Thomas Walczyk, Timothy J. Wallington
DOI
10.1515/pac-2022-0802
PSDI Case Study 8: The Role of Structure in Physical Sciences Data Management
Ian Bruno, Suzanna Ward
DOI
10.5281/zenodo.7692803
DigiMOF: A Database of Metal–Organic Framework Synthesis Information Generated via Text Mining
Lawson T. Glasby, Kristian Gubsch, Rosalee Bence, Rama Oktavian, Kesler Isoko, Seyed Mohamad Moosavi, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam
DOI
10.1021/acs.chemmater.3c00788
WorldFAIR Project (D3.1) Digital recommendations for Chemistry FAIR data policy and practice
Leah McEwen, Ian Bruno
DOI
10.5281/zenodo.7887283