Author Archive

CrystEngComm 2024 Cover Gallery

 

Issue 46

doi.org/10.1039/D4CE00811A

Issue 47

doi.org/10.1039/D4CE00957F

Issue 48

doi.org/10.1039/D4CE00892H

Issue 42– Inside Front Cover

doi.org/10.1039/D4CE00826J

Issue 43

doi.org/10.1039/D4CE00865K

Issue 44

doi.org/10.1039/D4CE00827H

Issue 39

doi.org/10.1039/D4CE00696H

Issue 40

doi.org/10.1039/D4CE00551A

Issue 42 Outside Front Cover

doi.org/10.1039/D4CE00663A

Issue 36

doi.org/10.1039/D4CE00600C

Issue 37

doi.org/10.1039/D4CE00771A

Issue 38

doi.org/10.1039/D4CE00603H

Issue 33

doi.org/10.1039/D4CE00341A

Issue 34

doi.org/10.1039/D3CE01172K

Issue 35

doi.org/10.1039/D3CE01306E

Issue 31 – Inside Front Cover

doi.org/10.1039/D4CE00557K

Issue 32 Outside Front Cover

doi.org/10.1039/D4CE00637B

Issue 32 – Inside Front Cover

doi.org/10.1039/D4CE00616J

Issue 30 Outside Front Cover

doi.org/10.1039/D4CE00611A

Issue 30 – Inside Front Cover

doi.org/10.1039/D4CE00492B

Issue 31 Outside Front Cover

doi.org/10.1039/D4CE00340C

Issue 27

doi.org/10.1039/D4CE00373J

Issue 28

doi.org/10.1039/D4CE00344F

Issue 29

doi.org/10.1039/D4CE00416G

Issue 25

doi.org/10.1039/D4CE00237G

Issue 26

doi.org/10.1039/D4CE00310A

Issue 26

doi.org/10.1039/D4CE00191E

Issue 22

doi.org/10.1039/D4CE00266K

Issue 23

doi.org/10.1039/D4CE00166D

Issue 24

doi.org/10.1039/D4CE00268G

Issue 18

doi.org/10.1039/D4CE00255E

Issue 19

doi.org/10.1039/D4CE00114A

Issue 21

doi.org/10.1039/D4CE00179F

Issue 16

doi.org/10.1039/D4CE00123K

Issue 17 

doi.org/10.1039/D4CE00038B

Issue 17

doi.org/10.1039/D4CE00200H

Issue 15

doi.org/D4CE00126E

Issue 14

doi.org/D3CE01091K

Issue 9

doi.org/D3CE01241G

Issue 7

doi.org/10.1039/D3CE01298K

Issue 6

doi.org/10.1039/D3CE01173A

Issue 5

doi.org/10.1039/d3ce00987d


Issue 5

doi.org/10.1039/D3CE01029E

Issue 4

doi.org/10.1039/D3CE01096A

Issue 3

doi.org/10.1039/D3CE01056B

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CrystEngComm Outstanding Paper Award, 2023

We are delighted to announce the winner of the CrystEngComm Outstanding Paper Award, 2023!

First launched in 2022, the Outstanding Paper Award is an 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 2023, as selected by the Editorial Board, for their work on Spontaneous resolution of two chiral metal–organic frameworks through local geometric and lattice frustration effects: Hunter J. Windsor, Cameron J. Kepert and Lauren K. Macreadie.

The authors presented two chiral metal–organic frameworks that are differentiated by their Cd-centred helical twists and are prepared by spontaneous chiral resolution from rigid, aliphatic, and achiral precursors.

 

Read the full outstanding article:

Spontaneous resolution of two chiral metal–organic frameworks through local geometric and lattice frustration effects

Hunter J. Windsor, Cameron J. Kepert and Lauren K. Macreadie

CrystEngComm, 2023, 25, 5428-5435

 

Meet the authors of this Outstanding Paper

 Hunter J. Windsor

Hunter Windsor received his PhD in chemistry in 2022 from the University of Sydney. His research involved exploring spin crossover metal–organic frameworks and modulation of their magnetic properties through guest confinement. He is currently a postdoctoral research associate for Professor Les Field at the University of New South Wales where he is investigating the reactivity of small molecules such as carbon dioxide and acetylene with ruthenium-centred organometallic complexes. Hunter is passionate about teaching crystallography and is interested in developing new methods for crystallising reactive species that have otherwise eluded characterisation.

 

 

Cameron J. Kepert

Cameron Kepert is a Professor in the School of Chemistry at the University of Sydney. He received his B.Sc. (Hons) from the University of Western Australia, PhD from the Royal Institution of Great Britain/University of London and was a Junior Research Fellow at the University of Oxford from 1995-1998. He is a recipient of the Australian Prime Minister’s Prize for Physical Scientist of the Year, the Le Fèvre Memorial Prize of the Australian Academy of Science, the Burrows Award and Rennie Medal of the Royal Australian Chemical Institute. His research interests include nanoporous metal—organic framework materials, spin-crossover, molecular magnets, molecular conductors, and negative thermal expansion materials.

 

Lauren K. Macreadie

Dr Lauren Macreadie is an ARC DECRA fellow and a UNSW Scientia Fellow at the University of New South Wales and investigates how porous materials can be used to solve our key energy questions around hydrogen storage and transport, and chemical separations. Following the completion of her PhD at the CSIRO and Monash University in 2016, she worked at Trinity College in Dublin, Ireland, on water splitting MOF systems, followed by research with the CSIRO in Melbourne on MOFs as adsorbents for respiratory canisters with the Defense Science and Technology group. Lauren then became a lecturer at Massey University in New Zealand in 2020. In 2021 she began her DECRA fellowship at the University of Sydney and moved to UNSW in 2022.

 

Please join us in congratulating this year’s winners!

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The Articles behind the covers

We are delighted to share with you our latest collection showcasing the articles behind the 2024 CrystEngComm covers.

This latest collection of recently published articles brings together all the cover articles published so far this year, which showcases the wide range of research found in the journal. Further articles will be added to this collection as they are published.


Full collection

 

Here is  a selection of some of the articles in the collection:

Nitro group and K+-based secondary building units for the self-assembly of 3D coordination polymers built on dinuclear dianionic helicate connectors

Raúl Mendoza-Báez, Alan Molina-Renteria and Juan Olguín

CrystEngComm, 2024, 26, 2346-2352


Outside front cover of issue 18
Pure organic TPB single crystal for direct X-ray detection

Kai Jiang, Lingyan Xu, Rongjin Shang, Lu Liang, Yingming Wang, Zhentao Qin and Wanqi Jie

CrystEngComm, 2024, 26, 2241-2247


Inside front cover of issue 17

Effect of grain coalescence on dislocation and stress in GaN films grown on nanoscale patterned sapphire substrates

Zuojian Pan, Zhizhong Chen, Yiyong Chen, Haodong Zhang, Han Yang, Ling Hu, Xiangning Kang, Ye Yuan, Chuanyu Jia, Zhiwen Liang, Qi Wang, Guoyi Zhang and Bo Shen

CrystEngComm, 2024,26, 620-630

Outside back cover of issue 5

We hope you enjoy these articles and the rest in the collection. Read these articles for free until 15th July 2024.

Have you thought about highlighting your work on one of our covers? *

Covers provide a unique opportunity to amplify your research:

 Achieve greater visibility:

  • Your article will be free to access for 6 weeks.
  • We will give prominence to your article in the issue.
  • We will give your research group additional promotion via our networks.
  • We will include your article in the covers collection and in the cover gallery on our blog.

Showcase your research:

  • We will highlight your cover on the journal table of contents.
  • Your cover is included as the first page of your article PDF.
  • We will share a high-resolution version of the cover for you to use in presentations or display at your institution.

If you are interested in showcasing your research on one of our covers, once your article has been accepted for publication please do contact the Editorial Team for further information: Crystengcomm@rsc.org

* Please note that authors are required to pay a fee for this service. Front covers are currently being offered at a reduced rate of just £250, while a back cover is typically £1000 (plus applicable taxes).

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Announcing the new Editors-in-Chief of CrystEngComm

We are delighted to announce that Christian Doonan (University of Adelaide, Australia) and C. Malla Reddy (Indian Institute of Technology, Hyderabad, India) have been appointed as Co-Editors-in-Chief of CrystEngComm. They succeed Pierangelo Metrangolo who served as the journal’s Chair for six years. We would like to thank Pierangelo for his unwavering support of the journal during his term and look forward to working with Christan and Malla over the years ahead.

This joint appointment, the first in the journal’s history, will enable us to draw upon the expertise and networks of two world-leading researchers in the fields of crystal engineering and functional materials.

Under their leadership, the journal will seek to expand into new and exciting areas of research. CrystEngComm will highlight key advances in the fields of crystal engineering and crystal growth and provide a vital forum for the development of innovating crystalline materials science.

Having both served the journal as Associate Editors for many years, their knowledge of the journal will be used to build upon its history and strengthen its position and scope over the coming years.

Christian and Malla share their views on the current research landscape and their enthusiasm to work together to lead the journal into new and exciting areas:

Crystal Engineering concepts are ubiquitous in the chemical sciences and underpin breakthroughs in a broad range of research areas. Over many years CrystEngComm has developed an international reputation for the publication of innovative scientific research and maintaining exceptional standards of scientific rigor. I am delighted to have the opportunity to work with Professor Reddy, and an exceptionally dedicated and accomplished editorial  team, to ensure that CrystEngComm is the primary destination for high-impact science focussed on the design and understanding of crystalline materials and to identify and develop new areas of growth for the journal.” Christian Doonan, January 2024

Crystal Engineering is now a mature field, providing exciting opportunities for the design of novel materials using sustainable routes, thanks to the progress made over last three to four decades. With the ever-expanding database of crystal structures and growing influence of computational tools supported by artificial intelligence and machine learning, we are here to witness unprecedented levels of predictive power to find novel materials. It is an absolute delight for me to join Professor Doonan, the board members and editorial team of the journal. Utilising CrystEngComm’s strong roots in the community, we will together steer its growth to reach new heights.” C. Malla Reddy, January 2024

C. Malla Reddy is the first researcher based in India to serve as an Editor-in-Chief of an RSC journal, and we are looking forward to working with Malla to continue to support all researchers, in India and beyond, to publish their best science.

Christian Doonan’s expertise and international collaborations complement those of Malla and, taken together, will enable us to understand and respond to the needs of our global readership and authorship, encouraging submissions from leaders in the field.

Take a look at recent work from both Christian and Malla:

A high Z′ structure of an organic salt with unusually high phase stability, nanoindentation, and mechano and vapo-fluorochromism

 
CrystEngComm, 2023,25, 3164-3170

Understanding the structural landscape of Mn-based MOFs formed with hinged pyrazole carboxylate linkers

 
CrystEngComm, 2023,25, 6539-6548

   
   

 

 

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CrystEngComm: Highlights of 2023

What a year 2023 was! CrystEngComm celebrated 25 volumes, over 1.2 million article downloads, over 575 articles published, including 23 Highlight review articles and 59 Communications, from 47 countries with three themed collections and four Editor’s Collections.

A celebration of 25 volumes of CrystEngComm

The publication of the 25th volume of CrystEngComm in 2023 was 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 forward with increasing submissions, from being a journal with no issues, to monthly, then bimonthly and finally weekly publication, publishing almost 15,000 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 in 2023 a collection of articles and highlights, representing some of the most highly-cited work across the areas of research published in CrystEngComm over the years was collated. Read the collection here.

 

 

Editorial Board

We were delighted to welcome two new members to the Editorial Board in 2023: Professor Bin Zhao, Nankai University, China and Professor Changquan Calvin Sun, University of Minnesota, USA.

Changquan Calvin Sun is Professor of Pharmaceutics at the University of Minnesota, USA, from which he received his PhD. in Pharmaceutics in 2000.  After spending 8 years in the pharmaceutical industry, he joined the Department of Pharmaceutics as an Assistant Professor and was promoted to Full Professor in 2017.  Professor Sun’s research focuses on efficient formulation design of high-quality tablet products through the appropriate application of materials science and engineering principles. Two main areas of his current research are 1) crystal and particle engineering for superior pharmaceutical properties; and 2) fundamental understanding of pharmaceutical processes, including powder compaction.  He is a Fellow of the American Association for the Advancement of Science (AAAS), a Fellow of the American Association of Pharmaceutical Scientists (AAPS), and a Fellow of the Royal Society of Chemistry (RSC).   Professor Sun received the 2019 Ralph Shangraw Memorial Award from the International Pharmaceutical Excipient Council (IPEC) and the 2022 David J. W. Grant Distinguished Scholar Award in Basic Pharmaceutics from the National Institute of Pharmaceutical Technology and Education (NIPTE).

Bin Zhao is a Distinguished Professor at Nankai University. He received his PhD degree from Nankai University in 2004 and has worked as a Full Professor at the Department of Chemistry since 2009. His current research interests focus on the construction of complicated metal clusters and structure, luminescence and catalysis of cluster-based coordination polymers, as well as their applications in the fields of energy, environment and health, such as the conversion and utilization of CO2, water splitting, luminescent probes etc. The related research won the support of the National Outstanding Youth Science Fund. Bin Zhao has published over 180 research papers and has won various awards including the National Hundred Outstanding Doctoral Dissertation Award (2006), the Chinese Chemical Society Prize for Young Scientists (2006), the Program for New Century Excellent Talents in University (2007) and the Youth Science and Technology Innovation Leader (2017).

 

CrystEngComm Outstanding Paper Award

 

The first Outstanding Paper Award was awarded in 2023 and 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.

 

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, were 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.

Read the article here

 

CrystEngComm themed collections in 2023

Data Driven Crystal Engineering

This collection, guest edited by Professor Dongfeng Xue and Dr Haitao Zhao, aims to develop the ‘Fourth Paradigm’; revolutionizing crystalline materials R&D methods using advanced data-driven approaches to crystalline materials discovery.

Biomolecular Crystal Engineering

This collection, guest edited by Professor Claudia Pigliacelli and CrystEngComm Editorial Board Chair Professor Pierangelo Metrangolo, features work covering several aspects of crystallization processes involving biomolecules, from the production of single crystals up to their applications as materials in several high-end fields, ranging from catalysis to nanomedicine.

Crystal Engineering in Africa

This collection guest edited by Professor Susan Bourne, Professor Delia Haynes and Professor Patrice Kenfack Tsobnang celebrates the diversity and excellence of research in crystal engineering being carried out across Africa.

 

Two of our most popular articles published in 2023

 

 

A to Z of polymorphs related by proton transfer

Amy Woods-Ryan, Cheryl L. Doherty and Aurora J. Cruz-Cabeza

CrystEngComm, 2023,25, 2845-2858

 

 

Polymorph prediction through observed structural isomorphism leading to a new crystalline form of cannabidiol

Hannah E. Straker, Lynn McMillan, Lina Mardiana, Glen R. Hebberd, Elle Watson, Paul G. Waddell, Michael R. Probert and Michael J. Hall

CrystEngComm, 2023,25, 2479-2484

 CrystEngComm Editor’s Collections, 2023

 Curated by Advisory Board members, these collections highlight a number of previously published articles from the journal which the Guest Editor has personally chosen to showcase a specific area of research. The Editor’s Collections published in 2023 are:

Editor’s Collection: Engineering zeolitic imidazolate framework-8-based materials: This 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.

Editor’s Collection: The application of quantum crystallography to solid-state pharmaceuticals: This collection of recently published articles 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, 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.

Editor’s Collection: Advances in nanocrystal heterojunctions: This collection of recently published articles focusing on nanocrystal heterojunctions has been handpicked by CrystEngComm Advisory Board Member, Professor Georg Garnweitner, Technische Universität Braunschweig, Germany.

Editor’s Collection: Non-classical crystallization processes: This collection of recently published articles focusing on non-classical crystallization processes has been handpicked by CrystEngComm Advisory Board Member, Associate Professor Franca Jones, Curtin University, Australia.

 

From all the CrystEngComm team, we thank you for your continued interest in and support of the journal.

 

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CrystEngComm Outstanding Paper Award, 2022

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!

 

 

 

 

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A celebration of 25 volumes of CrystEngComm!

 

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

The publication of the 25th 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!

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Editor’s Collection: The application of quantum crystallography to solid-state pharmaceuticals

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

 

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Editor’s Collection: Engineering zeolitic imidazolate framework-8-based materials

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.

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Host‒Guest chemistry: in honour of Luigi Nassimbeni’s 9th decade

The latest CrystEngComm themed collection, HostGuest chemistry: in honour of Luigi Nassimbeni’s 9th decade is now online! Guest edited by Associate Editor, Professor Susan Bourne, University of Cape Town, South Africa; Professor Len Barbour, University of Stellenbosch, South Africa and Professor Nikoletta Bathori, Cape Peninsula University of Technology, South Africa, this collection aims to pay tribute to the remarkable achievements of Luigi Nassimbeni as he enters his 9th decade, and to celebrate him as an esteemed mentor, whose ideas and advancement of host-guest chemistry live on in successive generations of supramolecular chemists.

Host-guest chemistry has developed into a broad and exciting field of study, expanding rapidly from its early beginnings in the 1980s. From the study of inclusion compounds, this area of endeavour has evolved to encompass polymorphism, solid-state reactivity, multicomponent crystals, and mechanochemistry, with applications in separation, catalysis, chemical sensors and nanotechnology.

Luigi Nassimbeni has been highly influential in the development of this field, from early studies on hydrogen-bonded synthons, to advances in the separation of closely related organic compounds. Over the years, Luigi Nassimbeni has mentored many students who have gone on to establish their own independent careers in the field. He has played a significant role in the development of solid-state chemistry in South Africa, particularly with regard to X-ray diffraction, and through his early application of thermal analysis to the study of inclusion compounds. He was ahead of his time when he proposed, during the 1980’s, that it might be possible to activate some molecular crystals to yield porous structures for guest inclusion. This collection highlights his recent publications in CrystEngComm, as well as other recent articles on the topic of host-guest chemstry, along with new submissions from colleagues around the world.

See the full collection here

If you have primary research in the area of HostGuest chemistry ready for publication submit to CrystEngComm – see our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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