CrystEngComm Blog

Following the Editor’s collection on Computer Aided Solid Form Design published in 2020, we are delighted to share with you a further, recently commissioned collection of articles also focusing on Computer Aided Solid Form Design, again guest edited by Editorial Board Member Susan Reutzel-Edens, The Cambridge Crystallographic Data Centre, UK.

These articles are free to access until February 28^th 2022 and we hope you enjoy reading them.

Selected articles:

Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor
Imanuel Bier, Dana O’Connor, Yun-Ting Hsieh, Wen Wen, Anna M. Hiszpanski, T. Yong-Jin Han and Noa Marom
CrystEngComm, 2021, 23, 6023-6038. DOI: 10.1039/ D1CE00745A

First global analysis of the GSK database of small molecule crystal structures
Leen N. Kalash, Jason C. Cole, Royston C. B. Copley, Colin M. Edge, Alexandru A. Moldovan, Ghazala Sadiq and Cheryl L. Doherty
CrystEngComm, 2021, 23, 5430-5442. DOI: 10.1039/ D1CE00665G

The trimorphism of 3-hydroxybenzoic acid: an experimental and computational study
Doris E. Braun
CrystEngComm, 2021, 23, 2513-2519. DOI: 10.1039/ D1CE00159K

Read the full collection here

Meet the Editor

Susan Reutzel-Edens was a senior research advisor in Small Molecule Design & Development at Eli Lilly and Company and adjunct professor at Purdue University. She earned her PhD at the University of Minnesota (1991) under the direction of the late Professor Margaret C. Etter. After, she joined Eli Lilly where she founded the solid form design programme. In 2021, she joined the CCDC as Head of Science.
For two decades she led a team of cross-functional scientists charged with finding commercially-viable crystalline forms for small-molecule drug products. She has contributed to the development of more than 150 compounds, is a named inventor on 12 US patents, and has published over 50 papers and book chapters on key aspects of solid form development.
Susan’s research interests include crystal polymorphism, materials design and engineering, crystal nucleation and growth, structure-property relationships, crystal structure prediction and digital design of drug products. She was elected Fellow of the Royal Society of Chemistry in 2018 and currently serves on the CrystEngComm Editorial Board. She is a member of the Editorial Advisory Board of Crystal Growth & Design and Journal of Pharmaceutical Sciences.

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 and give your work the global visibility it deserves.

Submit your research now

To keep up to date with the latest articles and other journal news, sign up to the e-alerts.

We are delighted to share with you our latest collection of recently published articles focusing on Rare Earth Materials handpicked by Associate Editor, Dongfeng Xue, Multiscale Crystal Materials Research Center, Shenzhen Institute of Advanced Technology, CAS, China

Rare earth materials play a key role in many practical applications such as catalysts, lasers, luminescence, magnetism, and sensors, which are of great interest to the community. Crystallisation involves two continuous stages (including nucleation and crystal growth) when preparing rare earth materials, therefore, crystal engineering strategies may stimulate much more innovative ideas when using rare earth elements as powerful functional sources or modifiers in the scale of the whole system. Rare earth elements have f-orbitals and f-electrons that possess specific coordination abilities with a wide range of coordination numbers from 2 to 16, which provide many opportunities to create novel structures and functions.

These articles are all free to access until January 31st, 2022 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Trends in rare earth thiophosphate syntheses: Rb3Ln(PS4)2 (Ln = La, Ce, Pr), Rb3−xNaxLn(PS4)2 (Ln = Ce, Pr; x = 0.50, 0.55), and RbEuPS4 obtained by molten flux crystal growth Logan S. Breton, Mark D. Smith and Hans-Conrad zur Loye CrystEngComm, 2021, 23, 5241-5248
From [B6O13]8− to [GaB5O13]8− to [Ga{B5O9(OH)}{BO(OH)2}]2−: synthesis, structure and nonlinear optical properties of new metal borates Qi-Ming Qiu and Guo-Yu Yang CrystEngComm, 2021, 23, 5200-5207
Bridgman growth and characterization of a HoCa4O(BO3)3 crystal Xinchao He, Zhigang Sun, Xiaoniu Tu, Sheng Wang, Kainan Xiong, Hongbing Chen, Xiaoyan Zhang, Liming Shen and Yanqing Zheng CrystEngComm, 2021, 23, 4833-4839

Read the full collection here

Meet the Editor

Dongfeng Xue is a Professor at the Multiscale Crystal Materials Research Center, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, China. He received his PhD in inorganic chemistry at Changchun Institute of Applied Chemistry, CAS, in 1998. Following postdoctoral studies at the Universität Osnabrück, University of Ottawa and the National Institute for Materials Science in Tsukuba, he was promoted to full professor in 2001 at Dalian University of Technology, China. In 2011, he returned to Changchun Institute of Applied Chemistry to assume his professorship in materials chemistry, as the director of State Key Laboratory of Rare Earth Resource Utilization during 2015-2019. In 2020, he moved to Shandong University as the director of State Key Laboratory of Crystal Materials. In 2021, he created Multiscale Crystal Materials Research Center at Shenzhen Institute of Advanced Technology. His research interests focus on multiscale crystallization of inorganic matter for energy and optical applications. He has published more than 500 papers and book chapters, and holds around 20 patents. He is a Fellow of the Royal Society of Chemistry, a Corresponding Member of the European Academy of Arts, Sciences and Humanities (EAASH, Paris).

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.

To keep up to date with the latest articles and other journal news, sign up to the e-alerts.

We are delighted to share with you our latest collection of recently published articles focusing on Bioapplications of MOFs, handpicked by Associate Editor, Professor Christian Doonan, The University of Adelaide, Australia.

All of these articles are free to access until March 31^st, 2021 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Mechanochemical approaches towards the in situ confinement of 5-FU anti-cancer drug within MIL-100 (Fe) metal–organic framework
Barbara E. Souza and Jin-Chong Tan
CrystEngComm, 2020,22, 4526-4530

Fabrication of a dual-emitting RhB@Zn-1 composite as a recyclable luminescent sensor for sensitive detection of nitrofuran antibiotics
Qian-Qian Tu, Ling-Ling Ren, Ai-Ling Cheng and  En-Qing Gao
CrystEngComm, 2021,23, 629-637

Synthesis of fluorescent MOFs: live-cell imaging and sensing of a herbicide
Aurobinda Mohanty, Udai P. Singh, R. J. Butcher, Neeladrisingha Das and  Partha Roy
CrystEngComm, 2020,22, 4468-4477

Read the full collection here

Meet the Editor

Christian Doonan is Professor of chemistry at the University of Adelaide. He received his PhD at the University of Melbourne and carried out post-doctoral work with Professor Omar Yaghi at the University of California, Los Angeles. His research group focuses on the design and synthesis of Metal-organic Framework materials for application to biotechnology and catalysis.

Christian is a member of the international MOF commission and his research has been recognised through several awards including, an Australian Research Council Future Fellowship, a distinguished lectureship award from the Chemical Society of Japan and a Double Hundred Talent Professorship at Qingdao University.

We are delighted to share with you our latest collection of recently published articles focusing on Metal Organic Framework based catalysts for water splitting and CO₂ reduction, handpicked by Editorial Board Member Professor Tong-Bu Lu, Tianjin University of Technology, China.

All of these articles are free to access until December 31^st, 2020 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Covalently anchoring cobalt phthalocyanine on zeolitic imidazolate frameworks for efficient carbon dioxide electroreduction
Zhongjie Yang, Xiaofei Zhang, Chang Long, Shuhao Yan, Yanan Shi, Jianyu Han, Jing Zhang, Pengfei An, Lin Chang and Zhiyong Tang
CrystEngComm, 2020, 22, 1619-1624.

Polymorphs of a copper coordination compound: interlinking active sites enhance the electrocatalytic activity of the coordination polymer compared to the coordination complex
Pandi Muthukumar, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Dohyun Moon and Savarimuthu Philip Anthony
CrystEngComm, 2020, 22, 425-429.

Understanding metal–organic frameworks for photocatalytic solar fuel production
J. G. Santaclara, F. Kapteijn, J. Gascon and M. A. van der Veen
CrystEngComm, 2017, 19, 4118-4125.

Read the full collection here

Meet the Editor

Tong-Bu Lu was born in 1964. He graduated in Chemistry from Lanzhou University in 1993, and then moved to Sun Yat-Sen University as a Postdoc. joining the Faculty and then becoming Professor of Chemistry in 2000. He moved to Tianjing University of Technology in 2016. He worked as a postdoc. in F. Albert Cotton’s group at Texas A&M University in 1998 and 2002. His research interests focus on crystal engineering, including macrocyclic chemistry, MOFs and pharmaceutical polymorphs and co-crystals. He currently focuses on the study on homogeneous and heterogeneous catalysts for water splitting and CO2 reduction. He obtained the National Natural Science Foundation for Distinguished Youth Scholar award in 2006. He has over 200 scientific publications and an h-index of 43. He is currently a fellow of the Royal Society of Chemistry (FRSC), is on the Editorial Board of CrystEngComm, the Editorial Advisory Board of Current Green Chemistry and Current Pharmaceutical Design and is a co-editor of Acta Crystallographica Section C.

We are delighted to share with you our latest collection of recently published articles focusing on Zirconium based MOFs for catalysis, handpicked by Editorial Board Member Omar K. Farha, Northwestern University, USA.

These articles are free to access until September 30^th, 2020 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Single crystal structure and photocatalytic behavior of grafted uranyl on the Zr-node of a pyrene-based metal–organic framework
Julia G. Knapp, Xuan Zhang, Tatyana Elkin, Laura E. Wolfsberg, Sylvia L. Hanna, Florencia A. Son, Brian L. Scott and Omar K. Farha
CrystEngComm, 2020, 22, 2097-2102

Ferrocenecarboxylic acid: a functional modulator for UiO-66 synthesis and incorporation of Pd nanoparticles
Zheng Deng, Xinsheng Peng and Yu-Jia Zeng
CrystEngComm, 2019, 21, 1772-1779

Synthesis, characterization, and post-synthetic modification of a micro/mesoporous zirconium–tricarboxylate metal–organic framework: towards the addition of acid active sites
Carolina Ardila-Suárez, Ana M. Díaz-Lasprilla, Laura A. Díaz-Vaca, Perla B. Balbuena, Víctor G. Baldovino-Medrano and Gustavo E. Ramírez-Caballero
CrystEngComm, 2019, 21, 3014-3030

Read the full collection here

Meet the Editor

Omar K. Farha is an associate professor of chemistry at Northwestern University, Distinguished Adjunct Professor at King Abdulaziz University, president of NuMat Technologies, and Associate Editor for ACS Applied Materials & Interfaces. His research accomplishments have been recognized by several awards and honours including the Royal Society of Chemistry “Environment, Sustainability and Energy Division Early Career” Award; the American Chemical society “The Satinder Ahuja Award for Young Investigators in Separation Science; and an award established by the Department of Chemistry at Northwestern University in his honour: the Omar Farha Award for Research Leadership “awarded for stewardship, cooperation and leadership in the finest pursuit of research in chemistry” and given annually to an outstanding research scientist working in the department. His current research spans diverse areas of chemistry and materials science ranging from energy to defence related challenges. Specifically, his research focuses on the rational design of metal–organic frameworks (MOFs) and porous-organic polymers for sensing, catalysis, storage, separations and light harvesting. Professor Farha has more than 300 peer-reviewed publications, holds 13 patents, and has been named a “Highly Cited Researcher” by Thomson Reuters in 2014, 2015, 2016 and 2017.

We are delighted to share with you our latest collection of recently published articles focusing on Computer Aided Solid Form Design, handpicked by Editorial Board Member Susan Reutzel-Edens, Eli Lilly and Company.

These articles are free to access until July 31^st 2020 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber, Tarak Karmakar, Marco Mazzotti and Michele Parrinello
CrystEngComm, 2019, 21, 3280-3288.
DOI: 10.1039/C9CE00380K

Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
Luc M. LeBlanc and Erin R. Johnson
CrystEngComm, 2019, 21, 5995-6009.
DOI: 10.1039/C9CE00895K

Cocrystal design by network-based link prediction
Jan-Joris Devogelaer, Sander J. T. Brugman, Hugo Meekes, Paul Tinnemans, Elias Vlieg and René de Gelder
CrystEngComm, 2019, 21, 6875-6885.
DOI: 10.1039/C9CE01110B

Read the full collection here

Meet the Editor

Susan Reutzel-Edens is a senior research advisor in Small Molecule Design & Development at Eli Lilly and Company and adjunct professor at Purdue University. After earning her PhD at the University of Minnesota (1991) under the direction of the late Professor Margaret C. Etter, she joined Eli Lilly, where she founded the solid form design programme and for two decades led a team of cross-functional scientists charged with finding commercially-viable crystalline forms for small-molecule drug products. She has contributed to the development of more than 150 compounds, is a named inventor on 12 US patents, and has published over 50 papers and book chapters on key aspects of solid form development. Her research interests include crystal polymorphism, materials design and engineering, crystal nucleation and growth, structure-property relationships, crystal structure prediction and digital design of drug products. She was elected Fellow of the Royal Society of Chemistry in 2018, and currently serves on the CrystEngComm Editorial Board, as a topic editor for Crystal Growth and Design, and is a member of the Editorial Advisory Board of Journal of Pharmaceutical Sciences and the Scientific Advisory Board of the Cambridge Crystallographic Data Centre.

We are delighted to share with you our latest collection of recently published articles focusing on Mechanochemistry, handpicked by Editorial Board Member Elena Boldyreva.

These articles are free to access until April 13^th 2020 and we hope you enjoy reading them.

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

Submit your research now

Selected articles:

Dynamic behaviour in nonporous hybrid metal–organic materials via mechanochemical and gas–solid reactions
Fang Guo, Hao-Cheng Wang, Antonino Famulari, Hai-Dong Lu and Javier Martí-Rujas
CrystEngComm, 2018, 20, 6721-6726. DOI: 10.1039/C8CE01287C

On the kinetics of solvate formation through mechanochemistry
Dritan Hasa, Mariana Pastore, Mihails Arhangelskis, Benjamin Gabriele, Aurora J. Cruz-Cabeza, Gabriela Schneider Rauber, Andrew D. Bond and William Jones
CrystEngComm, 2019, 21, 2097-2104. DOI: 10.1039/C8CE00871J

Cocrystal formation by ionic liquid-assisted grinding: case study with cocrystals of caffeine
Arijit Mukherjee, Robin D. Rogers and A. S. Myerson
CrystEngComm, 2018, 20, 3817-3821. DOI: 10.1039/C8CE00859K

Read the full collection here

Meet the Editor

Editorial Board Member Professor Dr Elena Boldyreva is currently employed by Boreskov Institute of Catalysis Siberian Branch of Russian Academy of Sciences and is the Head of the Chair of Solid State Chemistry of the Novosibirsk State University. Elena Boldyreva is an Honorary Doctor of Sciences of the University of Edinburgh, a Corresponding Member of the Academy of Sciences and Arts of Slovenia and a Member of the Academia Europea. She was a Humboldt Fellow and has spent many research terms in Germany, UK, Italy, France. She served as a member of the Executive Committee of the IUCr in 2008–2014.