For pioneering the development of computational methods for guiding the discovery of functional molecular crystals.
Materials with specific properties are needed in many areas of our lives, and to address societal challenges such as gas capture, energy and data storage, and healthcare. To address these, we need to accelerate the process of discovering materials with targeted properties. Many materials are crystalline and their properties depend strongly on the mutual arrangement of atoms or molecules. Professor Day鈥檚 research develops computational chemistry methods to predict the structures of molecular crystals and their resulting properties. His research aims to create methods for discovering new materials. As well as the development of new computational methods, his current research applies these methods in a range of applications, including porous materials, organic semiconductors, energetic materials, photocatalysts and pharmaceuticals.
Biography
Professor Graeme Day graduated from Saint Mary鈥檚 University, Halifax, Canada, with combined honours in chemistry and mathematics/computing science in 1996. He then completed an MSc in theoretical chemistry at the University of Oxford. He studied for a PhD at University College London under the supervision of Professor Sally Price, where he developed computational methods for modelling lattice dynamics of molecular crystals. Graeme then moved to the University of Cambridge for postdoctoral research with Professor Bill Jones and Dr Sam Motherwell (Cambridge Crystallographic Data Centre). Graeme was awarded a Royal Society University Research Fellowship in 2005, which he held in Cambridge until 2012. During this time, his research involved crystal structure prediction and its applications in pharmaceutical materials, terahertz spectroscopy of molecular materials, and NMR crystallography. In 2012, he moved to the University of Southampton as a reader and was promoted to Professor of Chemical Modelling in 2014. Much of his recent research focuses on developing crystal structure prediction into a tool for guiding materials discovery. He has served on the editorial board of CrystEngComm, the Faraday standing committee, and the advisory board of Molecular Systems Design & Engineering (MSDE). Graeme is also associate editor of Chemical Science.
Q&A with Professor Graeme Day
How did you first become interested in chemistry?
I had a high school teacher who made chemistry interesting and fun. I also did well in maths at school, but wasn鈥檛 interested in studying it on its own. So it was when I started learning about computational chemistry and performed my first molecular orbital calculations that I found what I really wanted to do. The idea that the structures of molecules could fall out of a set of equations was really exciting to me.What motivates you? I like trying out new ideas and tackling challenging problems. Predicting crystal structures from first principles was a problem that quite a few people considered unsolvable at around the time that I was doing my PhD. I was drawn to working on something like that.
There鈥檚 also something exciting about seeing the structure of new material for the first time.
Especially now that we鈥檙e often making use of calculations predictively, we get to see crystal structures on the computer before a molecule has been synthesised, crystallised and the structure is realised experimentally. That feeling of exploration and seeing something that鈥檚 never been seen before is a part of what I really like about my research.What advice would you give to a young person considering a career in chemistry? Read broadly and work on problems that you find interesting. Oh, and learn to code! It鈥檚 important beyond the specialism of computational chemistry.Why do you think teamwork is important in science? There are a lot of interesting challenges at the boundaries between disciplines and these need a combination of skills to solve. Collaboration and teamwork make it possible to tackle those problems. Finding the right collaborators has been one of the most important things for me 鈥� people who I enjoy exchanging ideas with and where there鈥檚 enough understanding and trust to challenge each other鈥檚 ideas.