Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

Richard Catlow is Professor of Computational Chemistry at University College London and Cardiff University, UK, having previously held positions as the Director of the Davy-Faraday Research Laboratory, and Wolfson Professor of Natural Philosophy at the Royal Institution. He served both as Head of Department of Chemistry and Dean of Mathematical and Physical Sciences at UCL. He was elected Fellow of the Royal Society (he UK Academy of Sciences in 2004 and of the German National Science Academy (The Leopoldina) in 2020. He received his BA in Chemistry from Oxford University in 1970 before securing his PhD in Chemistry from the same institution in 1973. Professor Catlow co-founded the UK Catalysis Hub at Harwell in 2013 and has served as Foreign Secretary and Vice-President for the Royal Society from 2016-21. In 2020 he was awarded a knighthood in the Queen’s Birthday Honours for services to leadership in science and research. He is series editor for the Elsevier Methods in Molecular and Materials Modelling book series which started in 2022. Veronique Van Speybroeck is full professor at the Ghent University and head of the Center for Molecular Modeling. She built up a large expertise in first principle kinetics in nanoporous materials in the frame of an ERC starting grant, awarded in 2009. Her current research focusses on first principle molecular dynamics simulations of complex chemical transformations in nanoporous materials, for which she received an ERC Consolidator grant in 2015. Rutger van Santen is full professor in Catalysis. He received his Ph.D. from Leiden University in 1971. In 1971/72 he was a postdoctoral fellow at SRI, Menlo, California in the Molecular Physics Department. From 1990 until 2001 he was scientific director of the Schuit Institute of Catalysis in Eindhoven and from 1992 until 2000 the first scientific director of the Netherlands Graduate School of Catalysis Research NIOK. He is recipient of the gold medal of the Royal Dutch Chemical Society (1981), the Ciapetta Lectureship of the North American Catalysis Association (1991) and the Bourke lectureship of the Royal Society of Chemistry (1996), Spinoza award (1997, NWO) and the Alwin-Mittasch Medal (Dechema, 2001). In 2004 he was awarded Academy Professor of the Royal Dutch Academy of Sciences and Arts. In 2001 until 2005 he was chairman of the Royal Dutch Chemical Society and Arts and Rector Magnificus of the TU/e. In 2005 he became director of the Schuit Institute of Catalysis and scientific director of the National Research School Combination Catalysis Controlled by Chemical Design (NRSC-C). Since 2008 he is member of the Board of the Institute for Complex Molecular Systems.

1. Structure Prediction of Microporous Materials

2. Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments
3. Modeling of Diffusion in MOFs
4. Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks

5. Theory of Zeolite Catalysis: An Introductory Account
6. Entropy Contributions to Transition State Modeling
7. Lewis Acid Catalysis by Zeolites
8. Modeling Hydrocarbon Oxidation Mechanisms Catalyzed by Microporous Materials
9. Ab Initio Modeling of Hydrogen Bond Interaction at Silica Surfaces With Focus on Silica/Drugs Systems