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.
Combining experiment and prediction to explore surface chemistry and dissolution
Andrew G. P. Maloney
DOI
10.1107/S2052252525001782
Spatial and Temporal Visualization of Polymorphic Transformations in Pharmaceutical Tablets
Iain Oswald, Julia Gasol-Cardona, Martin R. Ward, Olof Gutowski, Jakub Drnec, Christian Jandl, Danny Stam, Andrew G.P. Maloney, Daniel Markl, Stephen W.T. Price
DOI
10.1002/anie.202412976
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah M. Clarke, Simon J. Coles, Cameron J. Cook, Richard I. Cooper, Tom Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Alexander A. Maryewski, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C. Cole
DOI
10.1107/S2052520624008679
The seventh blind test of crystal structure prediction: structure generation methods
Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C. Cole
DOI
10.1107/S2052520624007492
An Integrated Approach Combining Experimental, Informatics and Energetic Methods for Solid Form Derisking of PF-06282999
Ghazala Sadiq, Shubham Sharma, Joanna S. Stevens, Pablo Martinez-Bulit, Lily M. Hunnisett, Christopher Cameron, Brian Samas, Emma Hawking, Nicholas Francia, Jeff Lengyel, Elna Pidcock, Sadia Rahman, Matthew Nisbet, Kevin Back, Cheryl Doherty, Patricia Basford, Timothy G. Cooper, Garry O’Connor, Rajni M. Bhardwaj
DOI
10.1016/j.xphs.2024.10.013
RODIN: Raw Diffraction Data for Teaching, Training, and Demonstration
Paul G. Waddell, Michael R. Probert, Natalie T. Johnson
DOI
10.1021/acs.jchemed.4c00797
Free tools for crystallographic symmetry handling and visualization
Gemma de la Flor, Mois I. Aroyo, Ilaria Gimondi, Suzanna C. Ward, Koichi Momma, Robert M. Hanson, Leopoldo Suescun
DOI
10.1107/S1600576724007659
Making the InChI FAIR and sustainable while moving to Inorganics
Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Khan, Frank Lange, Felix Bänsch, Clare A. Tovee, Ulrich Schatzschneider, Richard M Hartshorn, Sonja Herres-Pawlis
DOI
10.1039/D4FD00145A
What has scripting ever done for us? The CSD Python application programming interface (API)
Richard A. Sykes, Natalie T. Johnson, Christopher J. Kingsbury, Jürgen Harter, Andrew G. P. Maloney, Isaac J. Sugden, Suzanna C. Ward, Ian J. Bruno, Stewart A. Adcock, Peter A. Wood, Patrick McCabe, Alexandru A. Moldovan, Francis Atkinson, Ilenia Giangreco, Jason C. Cole
DOI
10.1107/S1600576724005934
Digital Standards: A Path to Sustainable and Interoperable Chemical Data Exchange
Fatima Mustafa, Dana Vanderwall, Leah McEwen, Ray Boucher, Richard Hartshorn, Ian Bruno, Greta Heydenrych, Gerd Blanke
DOI
10.1515/ci-2024-0325
Polymer-Assisted Polymorph Transition in Melt-Processed Molecular Semiconductor Crystals
Pallavi Sundaram, Rochelle B. Spencer, Akash Tiwari, St. John Whittaker, Trinanjana Mandal, Yongfan Yang, Emma K. Holland, Christopher J. Kingsbury, Mia Klopfenstein, John E. Anthony, Bart Kahr, Sehee Jeong, Alexander G. Shtukenberg, Stephanie S. Lee
DOI
10.1021/acs.chemmater.4c00418
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