Methods and applications of crystal structure prediction Faraday Discussion

 Sarah (Sally) Price started deriving models for intermolecular forces during her PhD in Theoretical Chemistry, Cambridge under the supervision of Anthony Stone. After one year’s PDRA in Chicago, she returned to Cambridge to work on using distributed multipole analysis for modelling intermolecular interactions for small rigid organic molecules. On getting a lectureship at UCL, she started work on the code DMACRYS which evolved into early crystal structure prediction (CSP) studies. Soon after promotion to a chair, she led an interdisciplinary team in the Basic Technology project “Control and Prediction of the Organic Solid State” (www.cposs.org.uk) which confronted and developed CSP through collaboration with developing experimental screening and solid form characterisation work. She was awarded the RSC Interdisciplinary prize in 2015, and elected as a Fellow of the Royal Society in 2017.

  

Artem R. Oganov graduated from Moscow State University (Russia) in 1997 with summa cum laude, and in 2002 obtained a PhD in Crystallography from University College London (U.K.) under the supervision of G. David Price. In 2002-2003 he was a PDRA at University College London, in 2003-2008 a group leader at ETH Zurich, and then moved to Stony Brook University (USA) where he was an Associate Professor in 2008-2010 and Full Professor in 2010-2017. Since 2015 he is a Full Professor at Skolkovo Institute of Science and Technology (Russia).
Oganov’s research focuses on development of new methods of crystal structure prediction, and their application to high-pressure chemistry, planetary sciences, and computational materials discovery. He has developed the evolutionary algorithm USPEX for crystal structure prediction, and his USPEX code is widely used by academic researchers and companies.
Oganov is a laureate of several prestigious awards, in 2013 was elected Fellow of the Mineralogical Association of America, in 2015 elected Professor of the Russian Academy of Sciences, and in 2017 became a member of Academia Europaea. Since 2017 Oganov is a member of the Presidential Council for Science and Education, and is the founding Chairman of the Commission on Crystallography of Materials of the IUCr. He has published over 200 peer-reviewed articles, which are cited over 14000 times, h-index 59 (Google Scholar).

 

Claire Adjiman is Professor of Chemical Engineering at Imperial College London. She holds an MEng from Imperial College and a PhD from Princeton University, both in Chemical Engineering. Her research interests lie in the area of integrated process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She works extensively with industry, particularly across the oil and gas sector and the pharmaceuticals and agrochemicals sector, and has licensed modelling software for industrial use. She is the recipient of several prizes including a RAEng-ICI Fellowship (1998-2003), the Philip Leverhulme Prize for Engineering (2009), the SCI Armstrong Lecture (2011). She holds an EPSRC Leadership Fellowship (2012-2017) and is a Fellow of the Royal Academy of Engineering, the Institution of Chemical Engineers and the Royal Society of Chemistry. She has co-authored over 150 refereed publications. She co-edited a book on Molecular Systems Engineering published by Wiley-VCH. She is a member of the editorial boards of Molecular Systems Design and Engineering, Computers and Chemical Engineering and Fluid Phase Equilibria, and an associate editor of the Journal of Global Optimization. At Imperial, she is a Founding Co-Director of the Institute for Molecular Science and Engineering and Director of the Centre for Process Systems Engineering. She is a member of several advisory bodies, in the UK (EPSRC Strategic Advisory Network), Germany (MPI Magdeburg) and Singapore (CARES-C4T).

Dr. Yanming Ma (http://mym.calypso.cn) received his Ph.D in Jilin University, China, in 2001, and then spent several years abroad in National research council of Canada and ETH of Zurich for postdoctoral researches. He is currently a distinguished Changjiang Professor and Dean of College of Physics in Jilin University. His research interests mainly focus on development of simulation methods on structure prediction and large-scale electronic structure calculations, and the use of these developed methods to explore phase structures and exciting physics of condensed matters under high pressure. Dr. Ma has published >300 papers in refereed journals and given more than 100 invited talks in conferences and universities. He won the Jamieson Award designed for young scientist in high-pressure research field, and the Walter Kohn prize dedicated to scientists in areas of the quantum mechanics simulations.

Andy Cooper is a Nottingham graduate (1991), also obtaining his Ph.D there in 1994. After his Ph.D, he held a 1851 Fellowship and a Royal Society NATO Fellowship at the University of North Carolina at Chapel Hill, USA, and then a Ramsay Memorial Research Fellowship at the Melville Laboratory for Polymer Synthesis in Cambridge. In 1999, he was appointed as a Royal Society University Research Fellowship in Liverpool.  He is the founding Director of the Centre for Materials Discovery, established in 2007, and was Head of Chemistry and then the first Head of the School of Physical Sciences in the period 2007-2012.  He led the UK RPIF bid to establish the Materials Innovation Factory and is its first Academic Director. He is also the Director of the Leverhulme Centre for Functional Materials Design. He was elected to the Royal Society in 2015.
 
Andy’s research interests are polymeric materials, porous materials, supramolecular chemistry, and materials for energy production and storage. He also has a strong technical interest in high-throughput materials discovery methods.  He has been awarded the Macro Group Young Researchers Award (2002), the RSC Award in Environmentally Friendly Polymers (2005), the McBain Medal (2007), the Corday-Morgan Prize (2009), the Macro Group Award (2010), a Royal Society Wolfson Research Merit Award, and the Tilden Prize (2014).  In 2011, he was named in a Thomson Reuters list as one of the Top 100 materials scientists of the last decade, one of eight UK scientists so listed.

Yi Li received his Ph.D. degree from Jilin University in 2006, and joined the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry at Jilin University as a lecturer. He was promoted to associate professor in 2009 and full professor in 2014. He has coauthored 100+ peer-reviewed papers in high-profile journals, such as Chem. Rev., Nat. Commun., Chem, Angew. Chem. Int. Ed., etc. He received the Second Prize of National Natural Science Award in 2012 (the 4th awardee), and the National Science Fund for Excellent Young Scholars in 2016. His main research interest includes the computational prediction of the structures and properties of inorganic materials, software and database development for inorganic structures, and the informatics approaches to investigate the structure-property relationship for inorganic functional materials.