Functional Materials Science
The Functional Materials Science group are a cross-functional team working to enhance CCDC software and data to facilitate research in the fields of catalytic, porous, electronic, and magnetic molecular materials.
Scientists working in these areas can benefit from the CSD access and research tools available in our CSD-Core package.
Research Focus Areas
Explore our Functional Materials Research SolutionsPorous Materials
Our fully curated database features over 100,000 experimentally determined structures of metal-organic frameworks and other porous crystalline materials. We develop advanced tools for visualizing and characterizing voids, to unlock new possibilities in gas capture and storage, drug delivery, and moisture harvesting.
Catalysis
Our database contains over half a million metal-containing entries with 3D parameters. We develop tools to visualize and analyse the geometry around metal centres, uncovering trends and gaining insights into the relationship between structure and reactivity.
Magnetic and Electronic
We expand the CSD and its research software to allow for the exploration of structure-property relationships in magnetic, optical, and electronic molecular materials. The CSD can be exploited for mining structural information for materials used in flexible electronics, organic semiconductors, quantum computing, and non-linear optics, amongst other applications.
Selected Publications
Augmented Reality for Enhanced Visualization of MOF Adsorbents
Lawson T. Glasby, Rama Oktavian, Kewei Zhu, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam
DigiMOF: A Database of Metal–Organic Framework Synthesis Information Generated via Text Mining
Lawson T. Glasby, Kristian Gubsch, Rosalee Bence, Rama Oktavian, Kesler Isoko, Seyed Mohamad Moosavi, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam
High-throughput Computational Workflow for Ligand Discovery in Catalysis with the CSD
Aromatic Interactions in the Cambridge Structural Database: Comparison of interaction geometries and investigation of molecular descriptors as an indicator of strong interactions
Elna Pidcock, Ghazala Sadiq, Joanna Stevens, Rob Willacy
The Behaviour of Occupied and Void Space in Molecular Crystal Structures at High Pressure
Cameron J. G. Wilson, Tomas Cervenka, Peter A. Wood, Simon Parsons
The launch of a freely accessible MOF CIF collection from the CSD
Aurelia Li, Rocio Bueno Perez, Seth Wiggin, Suzanna C. Ward, Peter A. Wood, David Fairen-Jimenez
Enabling efficient exploration of metal-organic frameworks in the Cambridge Structural Database
Aurelia Li, Rocio Bueno-Perez, Seth Wiggin, David Fairen-Jimenez
Targeted classification of metal-organic frameworks in the Cambridge Structural Database (CSD)
Peyman Z. Moghadam, Aurelia Li, Xiao-Wei Liu, Shu-Dong Wang, Seth B. Wiggin, Peter A. Wood, David Fairen-Jimenez