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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