Supercomputer modelling of advanced materials - POSTPONED

Daan Frenkel (1948) received his PhD in Physical Chemistry from the University of Amsterdam in 1977. Until 1980, he was as a postdoc at UCLA. After that, he worked at Shell Research (Amsterdam), the Universities of Utrecht and Amsterdam and at the FOM Institute for Atomic and Molecular Physics. In 2007, he was appointed 1968 Chair of Chemistry (Cambridge). Daan was Head of Cambridge Chemistry Department from 2011 to 2015. He is a Foreign Member of the Royal Society (London), of the American Academy of Arts & Sciences, of the US National Academy of Sciences (USA), of the Netherlands Academy of Sciences, of the Academia Europaea and of the World Academy of Sciences. He is an Honorary Fellow of Trinity College Cambridge. He received numerous international prizes (including the 20161 IUPAP Boltzmann Medal, the Aneesur Rahman Prize of the APS and the Alder-CECAM Prize of the EPS). 

Gabriele C. Sosso obtained his PhD in Nanostructures and Nanotechnologies from the University of Milano-Bicocca (Italy) in 2012, under the supervision of Professor Marco Bernasconi. He then moved to ETH Zurich (USI Campus Lugano, Switzerland) as a Postdoctoral Researcher within the group of Professor Michele Parrinello. He joined the group of Professor Angelos Michaelides at University College London in 2015 as a Postdoctoral Research Associate. His research deals chiefly with computer simulations of disordered systems and phase transitions, particularly crystal nucleation and growth. Relevant here is his work on the fast crystallization of chalcogenide phase change materials as well as his recent interest into heterogeneous ice nucleation.

Professor Julian Gale obtained his first degree from the University of Oxford in Natural Sciences (Chemistry), where he continued on to study for a DPhil in the Department of Chemical Crystallography. After a postdoctoral position at the Royal Institution of Great Britain he moved to Imperial College London as a Royal Society University Research Fellow and subsequently Reader in Theoretical and Computational Chemistry. In 2003 he moved to his current location, Curtin University, as a Premier’s Research Fellow and now holds the position of John Curtin Distinguished Professor of Computational Chemistry. Research interests include the development and application of computational techniques to problems in areas including materials science, geochemistry and mineralogy.

Professor M C Payne holds the Chair of Computational Physics in the University of Cambridge. He has worked on quantum mechanical total energy calculations since 1985, is the author of the first principles total energy pseudopotential code CASTEP and has been involved in the development of the linear scaling code ONETEP and the LOTF (Learn-On-The-Fly) hybrid modelling scheme. He has published more than 280 papers which have had over 35,000 citations. He was elected a Fellow of the Royal Society in 2008, Honorary Fellow of the Institute of Physics in 2011 and awarded the 2014 Swan Medal by the Institute of Physics. CASTEP and ONETEP are both sold commercially by Biovia.

Dr Kalpana Katti is a University Distinguished Professor in the Department of Civil and Environmental Engineering at North Dakota State University. She joined NDSU in 1997 after receiving a PhD from University of Washington in Materials Science and Engineering. At NDSU she has established a state-of-the-art materials characterization laboratory that houses advanced nanomechanical and infrared spectroscopic equipment as well as a Tissue Engineering Laboratory. She has served as PI on infrastructure development grants bringing new advanced electron microscopes with federal funding that have led to significant expansion of the Electron Microscopy facility at NDSU. She also spearheaded a new doctoral program in Materials and Nanotechnology at NDSU which is offered since 2006. Her research in the field of Nanomaterials and Biomaterials is nationally an internationally recognized and has led to several discoveries and made important contributions to the field. Dr Katti’s primary area of research is in tissue engineering, cancer scaffolds and biomimetics. The Katti group has developed novel nanoclay based nanocomposites for biomedical applications. In addition, experimental and modeling work done in this group has resulted in formulating the ‘altered phase theory’ of nanocomposites that describes the fundamental reasons of enhanced properties in nanoclay composites (polymer clay nanocomposites or PCNs). She has also led multiscale modeling and experimental studies on biological nanocomposite systems such as seashells and bone.

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David J Wales received his BA  from Cambridge University in 1985, PhD in 1988, and ScD in 2004. He was a Lindemann Trust Fellow at the University of Chicago in 1989, a Research Fellow at Downing College in 1990, a Lloyd's of London Tercentenary Fellow in 1991, and a Royal Society University Research Fellow from 1991 to 1998. In 1998 he was appointed to a Lectureship in Cambridge and is now Chair of the Theory Group. He was awarded the Cambridge University Norrish Prize for Chemistry and the Gonville and Caius College Schuldham Plate in 1985, the Meldola Medal and Prize in 1992 and the Tilden Prize in 2015, both by the Royal Society of Chemistry. He was a Baker Lecturer at Cornell University in 2005, the Inaugural Henry Frank Lecturer at the University of Pittsburgh in 2007, Distinguished Lecturer at NIST in 2018, and a Visiting Miller Professor at Berkeley in 2020. He was elected a Fellow of the Royal Society in 2016. His research primarily involves the exploration of energy landscapes, with applications to chemical biology, spectroscopy, machine learning, clusters, solids and surfaces.

Christian Schön studied theoretical physics at Bonn University and at the Massachusetts Institute of Technology (MS 1982 and PhD 1988). Following postdocs in the department of applied mathematics at San Diego State University and in the department of physics at Copenhagen University, he received his habilitation in theoretical inorganic chemistry at Bonn University (1997). Since 1999 he has been tenured senior research scientist at the Max Planck Institute for Solid State Research in Stuttgart, and since 2008 apl professor in the department of chemistry at Bonn University. He has been guest professor at LAAS in Toulouse and at Odense University. His research focus is on complex energy landscapes and their application in chemistry.

Dr Kim Jelfs is a Senior Lecturer and Royal Society University Research Fellow in the Department of Chemistry at Imperial College. Her group specialises in the use of computer simulations to assist in the discovery of supramolecular materials, particularly porous materials and organic electronics. This includes the development of software to automate the assembly and testing of materials, with the application of artificial intelligence techniques including an evolutionary algorithm. Kim completed her PhD in Computational Chemistry at UCL (UK) in 2010, studying the crystal growth of zeolitic materials. She worked as a PDRA conducting simulations across the experimental groups of Professor Andy Cooper and Professor Matt Rosseinsky at the University of Liverpool, before beginning her independent research at Imperial in 2013. She was awarded a 2018 Royal Society of Chemistry Harrison-Meldola Memorial Prize, a 2019 Philip Leverhulme Prize in Chemistry and holds an ERC Starting Grant.

Joachim Sauer received the Dr rer nat degree in Chemistry from Humboldt University in Berlin in 1974, and the Dr sc nat degree from the Academy of Sciences in (East) Berlin in 1985. Since 1993 he has been Professor of Theoretical Chemistry at the Humboldt University in Berlin, and since 2006 external member of the Fritz Haber Institute (Max Planck Society). He is member of the Berlin-Brandenburg (formerly Prussian) Academy of Sciences, the German National Academy Leopoldina, and the Academia Europaea. His research has explored the application of quantum chemical methods in chemistry, with emphasis on surface science, particularly adsorption and catalysis. He has published more than 330 research papers, notably in the area of modelling the structure and reactivity of transition metal oxide catalysts and zeolites, and he has given more than 380 invited lectures. From 1999 to 2011 he was chairman of the Collaborative Research Center of the German Research Foundation (DFG) "Aggregates of transition metal oxides – Structure, dynamics, reactivity" and he is co-founder and principal investigator of the DFG-funded Cluster of Excellence “Unifying concepts in catalysis” in Berlin.

Veronique Van Speybroeck is full professor at the Ghent University and head of the Center for Molecular Modelling (CMM, molmod.ugent.be), which is composed of about 35 researchers. She graduated as engineer in physics at the Ghent University in 1997 and obtained her Ph.D in 2001. Her current research is focussed on the kinetics of chemical reactions with state of the art molecular modelling techniques. In 2010, she received an ERC starting grant on the topic "First principle chemical kinetics in nanoporous materials". She is also an elected member of the Royal (Flemish) Academy for Science and the Arts of Belgium (KVAB).