Welcome to our October newsletter bringing you news and updates from the home of structural science. This month, we are excited to share our latest video, which summarizes our mission and how we support scientists globally. You can register for our "What's Up" webinar and our new series of virtual workshops below. We also included links to several insightful blogs, including our Crystal Structure Prediction (CSP) Blind Test structure reveal. Additional blogs contain helpful resources, like a recording of a talk on how to use computational methods in novel MOF design, links to a MOF-related analysis tool and a free data subset, and a free and open toolkit for implementing the FAIR Data Principles.
The CCDC team
What does the CCDC do?
We help scientists learn from data, discover new drugs, develop new materials, and answer fundamental questions in chemistry. Watch the video and visit our website to discover more about the CCDC and how we serve the scientific community.
Join the What's Up Webinar: 18 November
Discover the new features and updates to CSD-CrossMiner. We have improved its visibility, flexibility, and usability. Also, learn what has changed with DASH for solving structures from powder diffraction data.
MOFs Talk and Networking Event: recording, presentation, and more!
We recently hosted Dr Peyman Moghadam from The University of Sheffield. He presented a talk on "High-throughput Computational Screening for MOF Materials Discovery." He focused on using computational techniques to develop MOFs with applications in areas like energy storage, catalysis, and CO2 sequestering. Here you can view his presentation, a recording of the talk, and links to MOF-related analysis tools, data sets, and more!
CSP Blind Test Structure Reveal Target XXVII— optoelectronic system
Can modern CSP methods generate crystal structures from a 2D chemical diagram? The CSP Blind Test asks scientists from industry and academia to do just that! In this blog, we release another of the test 2D structures. It's the first time since the initial CSP Blind Test in 1999 that we have released the 2D chemical structure online! View the structure and learn more about the challenge these researchers face.
Why should industry care about the FAIR Data Principles?
“FAIR” is an acronym for the Findability, Accessibility, Interoperability, and Reusability of data—for both humans and machines. In this Q&A-style blog, Carmen Nitsche, CCDC US general manager, answers common questions about how the FAIR Data Principles can help solve real-world challenges in industry. She also links to a free toolkit that can help your organization adopt the Principles.
CSD in Action: achieving the largest possible mobility of organic semiconductors
In this blog, we highlight a paper in which researchers used the CSD to identify high-mobility compounds for use in semiconductors and present a scalable computational approach for discovering new materials. The approach leverages approximations that enable the calculation of all the important properties for thousands of molecular semiconductors stored in the CSD. This constitutes a two-order magnitude expansion of the commonly computable landscape.