CrystEngComm Blog

We are delighted to announce the winner of the CrystEngComm Outstanding Paper Award, 2022

The Outstanding Paper Award is a new award aimed at recognising the high-quality work published in CrystEngComm from the previous year, acknowledging the excellence of the paper as a whole and recognising the contributions of all the authors.

Congratulations to the winners of the CrystEngComm Outstanding Paper Award 2022, as selected by the Editorial Board, for their work on Predicting pharmaceutical crystal morphology using Artificial Intelligence: Matthew R. Wilkinson, Uriel Martinez-Hernandez, Laura K. Huggon, Chick C. Wilson and Bernardo Castro Dominguez.

The authors presented the use of artificial intelligence to predict the morphology of crystallizing active pharmaceutical ingredients, first using publicly available data, and then using their own screening efforts to address the limitations they identified.

Meet the authors of this Outstanding Paper

Matthew R. Wilkinson

Matthew is currently in the closing stages of completing of his PhD, with his thesis titled “Deep Learning for Solid Form Engineering”. Matthew’s PhD was undertaken as part of the Department of Chemical Engineering at the University of Bath in partnership with the Institute for Sustainability and CMAC future manufacturing hub. Prior to his PhD studies, Matthew graduated from the Department of Chemistry at the University of Bath with an MChem Chemistry for Drug Discovery with Industrial Training. Matthew has undertaken further industrial placements with the Alan Turing Institute and Ignota Labs during his PhD which have furthered his research and career interests, which now align with applying Artificial Intelligence to solve real-world challenges in industrial and research settings.

Uriel Martinez-Hernandez

Uriel received his MSc in Computer Science from the Centre for Research and Advanced Studies, Mexico in 2008, and his PhD in Robotics and Machine Learning from the University of Sheffield in 2015. He was a Research Associate and Research Fellow at Sheffield Robotics, University of Sheffield and the Institute for Design, Robotics and Optimisation (iDRO), University of Leeds, respectively. He is currently a Lecturer (Assistant Professor) in Robotics and Autonomous Systems at the University of Bath, Director of MSc in Robotics and Autonomous Systems, core member of the Centre for Autonomous Robotics (CENTAUR) and CDT in Accountable, Responsible and Transparent Artificial Intelligence. His research interests include machine learning, multimodal sensing and active perception, wearable assistive robotics, autonomous robots and human–robot interaction.

Laura Huggon

Laura has recently graduated from the University of Bath with an MSc in Molecular Biosciences during which time she worked as a research assistant in the Smart Process Engineering Lab. Laura is now in the first year of her PhD at King’s College London, where her research explores synaptic dysfunction in TDP-43 amyotrophic lateral sclerosis and frontotemporal dementia, as part of the UK Dementia Research Institute. Laura also holds a BSc Biochemistry with Industrial Training from the University of Bath. Laura’s career goals and research interests centre around furthering understanding of the mechanisms behind neurodegenerative conditions.

Chick Wilson

Chick Wilson is Emeritus Professor of Chemistry at the University of Bath; prior to his retirement in 2021, he was Associate Dean for Research and Chair of Physical Chemistry.  His almost 40 years research career in structural chemistry and crystallisation science was split roughly 50:50 in time between posts in national labs (Rutherford Appleton) and in academia (Universities of Glasgow, Bath).  He was involved in many larger projects including at neutron and synchrotron radiation central facilities, as a founder member of the CMAC academic-industry Continuous Manufacturing and Advanced Crystallisation consortium, and the Bath M⁴ metastable materials programme.  He held many advisory roles in the UK and overseas including with EPSRC, STFC and ILL, Grenoble

Bernardo Castro-Dominguez

Bernardo Castro-Dominguez is an Assistant Professor in Chemical Engineering at the University of Bath, where he also holds the prestigious position of Co-Director of the Centre for Digital Manufacturing and Design (dMaDe). He received his PhD from the University of Tokyo in 2013. His research focuses on the implementation of high throughput experimental technologies, machine learning and AI for materials discovery and process optimization. Bernardo is interested in developing materials and processes that enable sustainability and circularity. Bernardo’s research has been funded by the FDA, UKRI, British Council, Royal Society of Chemistry and other organizations.

Read the full outstanding article:

Predicting pharmaceutical crystal morphology using artificial intelligence Matthew R. Wilkinson, Uriel Martinez-Hernandez, Laura K. Huggon, Chick C. Wilson and Bernardo Castro Dominguez CrystEngComm, 2022, 24, 7545-7553

Please join us in congratulating this year’s winners!

We are delighted to share with you our latest themed collection:  A celebration of 25 volumes of CrystEngComm.

The publication of the 25^th volume of CrystEngComm in 2023 is another milestone for the journal. From the launch of CrystEngComm in 1999 as one of the first peer reviewed online-only chemistry journals, it has moved with increasing submissions, from being a journal with no issues, to monthly, then bimonthly and finally weekly publication, publishing almost 15000 articles in 25 years, featuring authors from 105 countries across six continents. CrystEngComm truly is an international journal with an international readership, authorship and Editorial Board.

To mark this exciting milestone for the journal we have put together this collection of articles and highlights, representing some of the most highly-cited work across the areas of research published in CrystEngComm over the years.

         Read the full collection here

Browse some of the articles in the collection below:

Formation of amorphous calcium carbonate and its transformation into mesostructured calcite Carlos Rodriguez-Navarro, Krzysztof Kudłacz, Özlem Cizer and Encarnacion Ruiz-Agudo CrystEngComm, 2015,17, 58-72
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals Bartolomeo Civalleri, Claudio M. Zicovich-Wilson, Loredana Valenzano and Piero Ugliengo CrystEngComm, 2008,10, 405-410
Tuning the crystal morphology and size of zeolitic imidazolate framework-8 in aqueous solution by surfactants Yichang Pan, Dodi Heryadi, Feng Zhou, Lan Zhao, Gabriella Lestari, Haibin Su and Zhiping Lai CrystEngComm, 2011,13, 6937-6940
Bulk crystal growth of hybrid perovskite material CH3NH3PbI3 Yangyang Dang, Yang Liu, Youxuan Sun, Dongsheng Yuan, Xiaolong Liu, Weiqun Lu, Guangfeng Liu, Haibing Xia and Xutang Tao CrystEngComm, 2015,17, 665-670
Acid–base crystalline complexes and the pKa rule Aurora J. Cruz-Cabeza CrystEngComm, 2012,14, 6362-6365
Fingerprinting intermolecular interactions in molecular crystals Mark A. Spackman and Joshua J. McKinnon CrystEngComm, 2002,4, 378-392
Formation of high crystalline ZIF-8 in an aqueous solution Koji Kida, Muneyuki Okita, Kosuke Fujita, Shunsuke Tanaka and Yoshikazu Miyake CrystEngComm, 2013,15, 1794-1801
Static and lattice vibrational energy differences between polymorphs Jonas Nyman and Graeme M. Day CrystEngComm, 2015,17, 5154-5165
Recent advances in crystal engineering Christer B. Aakeröy, Neil R. Champness and Christoph Janiak CrystEngComm, 2010,12, 22-43

The Editorial team hope you enjoy reading these articles, and thank you for helping shape CrystEngComm into the successful resource for the community that it continues to be today!

We are delighted to share with you our latest Editor’s Collection on The application of quantum crystallography to solid-state pharmaceuticals.

This latest collection of recently published articles has been handpicked by CrystEngComm Advisory Board Members, Professor Simon Coles, University of Southampton, UK and Dr Srinivasulu Aitipamula, Institute of Sustainability for Chemicals, Energy and Environment, Singapore.

This Editor’s collection is dedicated to the rapidly growing field of quantum crystallography and features original research articles from experts in the field, highlighting the latest advancements and future directions of Quantum Crystallography in understanding the structure and properties of pharmaceutical-like materials and organic solids. The collection also highlights studies using Quantum Mechanical approaches with tools that are set to be used for Quantum Crystallography (e.g., QTAIM and NCI), giving a glimpse into the types of results that we can expect to see more of as the field matures and is more widely applied.  

Read the full collection here

Browse some of the articles in the collection below:

Energy partitioning of pharmaceutical co-crystal structures Birger Dittrich, Lauren E. Connor, Dominic Werthmueller, Nicole Sykes and Anikó Udvarhelyi CrystEngComm, 2023,25, 1101-1115
Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate Infal Iqbal, Arshad Mehmood, Sajida Noureen, Claude Lecomte and Maqsood Ahmed CrystEngComm, 2023,25, 770-784
Enhanced luminescence of single-benzene fluorescent molecules through halogen bond cocrystals Fei Yu, Xiunan Zhang, Hongtu Zhao, Zhicheng Jiang, Ting Wang, Na Wang, Xin Huang, Lina Zhou and Hongxun Hao CrystEngComm, 2022,24, 3537-3545

Meet the Editors

Simon Coles (http://orcid.org/0000-0001-8414-9272) obtained his BSc and PhD in structural systematics and molecular modelling at the University of Wales, Cardiff before a PDRA appointment with the Royal Institution to build the world’s first dedicated small molecule single crystal beamline, 9.8, at the Daresbury synchrotron. In 1998 Simon moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon became Director of the National Crystallography Service (www.ncs.ac.uk) in 2009, Director of the UK Physical Sciences Data-science Service (www.psds.ac.uk) in 2019 and recently a lead for the Physical Science Data Infrastructure (www.psdi.ac.uk). Simon is an author on over 900 papers supporting chemical synthesis, in many areas of structural chemistry and in digital/chemical information. He is one of the world’s most prolific chemical crystallographers.

Srinivasulu Aitipamula (https://orcid.org/0000-0001-7640-9513) is a Scientist at the Institute of Sustainability for Chemicals, Energy and Environment (ISCE2) of A*STAR (Agency for Science, Technology and Research), Singapore. He obtained his PhD from the University of Hyderabad, India for his studies on structural and thermochemical studies of host–guest systems and polymorphs. After a short industrial stint as a Manager-R&D at Shasun Research Centre, India, he joined the Institute of Chemical and Engineering Sciences (now ISCE2) and established the co-crystallization capability. He is an author of 60 peer-reviewed research articles including three book chapters. His research interests include crystal engineering, solid-form screening of active pharmaceutical ingredients, encapsulation, and formulation development.

We hope you enjoy these articles and the rest in the Collection.

About CrystEngComm

Published by the Royal Society of Chemistry and with a truly international Editorial Board, CrystEngComm is the forum for the design and understanding of crystalline materials. We welcome studies on the investigation of molecular behaviour within crystals, control of nucleation and crystal growth, engineering of crystal structures, and construction of crystalline materials with tuneable properties and functions.

We invite you to submit your research to CrystEngComm to give your work the global visibility it deserves.

 Submit your research now

We are delighted to share with you our latest Editor’s Collection on Engineering zeolitic imidazolate framework-8-based materials

This latest collection of recently published articles focusing on Engineering zeolitic imidazolate framework-8-based materials has been handpicked by CrystEngComm Advisory Board Member, Professor Paolo Falcaro, TU Graz, Austria.

Zeolitic Imidazolate Framework-8 (ZIF-8) is an archetypical Metal-Organic Framework that is often used to develop crystal engineering methods and explore new properties in porous materials. By developing new preparation protocols to control the ZIF structure (from amorphous to crystalline with specific phases), by imparting exogenous hierarchical porosity using templating agents, and by defining synthetic methods for the preparation of core-shell particles, ZIF-8 research will be able to further expand knowledge in porous materials and progress their practical applications. In a different research direction, the potential of ZIF-8 is currently under investigation by developing host–guest systems and composites; these include the integration of ZIFs with biomolecules, polymers, ceramics, and other porous materials. This selection of articles would point to the most recent development in engineering ZIF-8-based materials.

Read the full collection here

Browse some of the articles in the collection below:

Recovery of syringic acid from aqueous solution by magnetic Fe–Zn/ZIF and its slow release from the CA-coated carrier based on the 3Rs concept Huifang Zhao, Ting Wang, Dahuan Liu and Qingyuan Yang CrystEngComm, 2022, 24, 8427-8433
App-based quantification of crystal phases and amorphous content in ZIF biocomposites Michael R. Hafner, Laura Villanova and Francesco Carraro CrystEngComm, 2022, 24, 7266-7271
MOF/COF hybrids as next generation materials for energy and biomedical applications Cigdem Altintas, Ilknur Erucar and Seda Keskin CrystEngComm, 2022, 24, 7360-7371

Meet the Editor

Paolo Falcaro is Professor of Bio-based Materials Technology at Graz University of Technology, Graz, Austria. He received his PhD in Materials Engineering at the University of Bologna, Italy. Since then he has been working in the field of self-assembled materials, film deposition, and crystal engineering. During the first part of his career he used the sol-gel method to develop nanostructured materials for industry (Civen/Nanofab Italy). In 2009, he moved to an Australian national research organization (CSIRO) where he led a research team engineering porous materials and related inorganic- and bio-composites. In 2016 he joined Graz University of Technology (Institute of Physical and Theoretical Chemistry). Paolo is a recipient of several awards and grants including the “POPCRYSTAL” European Research Council consolidator grant. His research focuses on metal–organic frameworks (MOFs) for the fabrication of films, the development of positioning protocols (e.g. MOF patterns) and the synthesis of bio-composites.

We hope you enjoy these articles and the rest in the collection.