Smit, Berend - University of California, Berkeley - Chemical & Biomolecular Engineering

个人简介

Education MSc (1987) Chemical Engineering-Delft University of Technology, The Netherlands MSc (1988) Physics-Delft University of Technology, The Netherlands PhD (1990) Chemistry- Utrecht University, The Netherlands Career 1987-1997 (Senior) Research Physicist - Royal Dutch Shell Laboratories, Amsterdam, The Netherlands 1997-2007 Professor of Computational Chemistry University of Amsterdam, The Netherlands 2004-present Director of the European Center of Atomic and Molecular Computations (CECAM (link is external)) Lyon, France Awards 1997 Gold Medal of the Royal Dutch Chemical Society 1998 Dutch Research Council PIONIER grant award 2006 Marie Cure Excellence Grant of the European Community

研究领域

Molecular simulations, multi-scale modeling, catalysts, soft-condensed matter, biological membranes, clays Since the early days of molecular simulations computers have become 10 orders of magnitude more efficient. This, in addition, to even more impressive developments algorithms allow us to obtain unique insights in the molecular behavior of many systems of scientific and technological interest. A central theme in our research is trying to understand how the environment influences the properties of these systems of interest. Experimentally it is very difficult to obtain information on molecules adsorbed in the nano-pores of a zeolite. From a scientific point of view it is important to understand how the environment is influencing the properties of these molecules. For these applications we have developed accurate models of the interactions between the molecules that allow us to mimic the experimental situation and to predict experimental properties, like, diffusion coefficients or adsorption isotherms. As the majority of the constituents of many everyday materials, from gasoline to a plastic PET bottle, have seen the inside of a zeolite catalyst, providing these molecular insights is not only of scientific importance. Proteins or peptides in a membrane have a very different environment from proteins in the cell. To understand how proteins interact in a membrane, multi-scale computational approaches are developed that allow us to study the effects of changes in the membrane structure on the collective behavior of these molecules.

近期论文

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Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds S. Jawahery, N. Rampal, S. M. Moosavi, M. Witman, and B. Smit, Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds J. Chem. Theory Comput. (2019) http://dx.doi.org/10.1021/acs.jctc.9b00135… A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks V. J. Witherspoon, R. Mercado, E. Braun, A. K. Mace, J. E. Bachman, J. R. Long, B. Blümich, B. Smit, and J. A. Reimer, A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks… Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances A. A. Sutanto, V. I. E. Queloz, I. Garcia-Benito, K. Laasonen, B. Smit, M. K. Nazeeruddin, O. A. Syzgantseva, and G. Grancini, Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances… Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, and K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor… Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Framework M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, and O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks J Am Chem Soc (2019) http://dx.doi.org/10.1021/jacs.8b13667…Mar 27, 2019 DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure B. Meyer, S. D. Barthel, A. K. Mace, L. Vannay, B. Guillot, B. Smit, and C. Corminboeuf, DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure J Phys Chem Lett (2019) …Mar 15, 2019 An automated multi-scale approach to predict self-diffusion from a potential energy field A. K. Mace, S. D. Barthel, and B. Smit, An automated multi-scale approach to predict self-diffusion from a potential energy field J. Chem. Theory Comput. (2019) 15 (4), 2127–2141 http://dx.doi.org/10.1021/acs.jctc.8b01255…Feb 28, 2019 Capturing chemical intuition in synthesis of metal-organic frameworks S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, and B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks Nat Commun 10 (1), 539 (2019) http://dx.doi.org/10.1038/s41467-019-08483-9…Feb 1, 2019 Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, and B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials J. Chem. Theory Comput. 15 (1), 382 (2019) http://dx.doi.org/10.1021/acs.jctc.8b00669… Nov 17, 2018 Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, and K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation Adv Funct Mater, 28, 1806368 (2018) … Nov 5, 2018 Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules M. Witman, N. A. Mahynski, and B. Smit, Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules J Chem Theory Comput 14 (12), 6149 (2018) http://dx.doi.org/10.1021/acs.jctc.8b00534… Oct 10, 2018 A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility A. Gładysiak, K. S. Deeg, I. Dovgaliuk, A. Chidambaram, K. Ordiz, P. G. Boyd, S. M. Moosavi, D. Ongari, J. A. R. Navarro, B. Smit, and K. C. Stylianou, A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility… Sep 24, 2018 Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Zuttel, B. Smit, and K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts… Aug 20, 2018 Generating carbon schwarzites via zeolite-templating E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, and B. Smit, Generating carbon schwarzites via zeolite-templating Proc Natl Acad Sci USA 115 (35), EB116 (2018) http://dx.doi.org/10.1073/pnas.1805062115… Aug 14, 2018 Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited E. Braun, S. M. Moosavi, and B. Smit, Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited J Chem Theory Comput. 14 (10), 5262 (2018) http://dx.doi.org/10.1021/acs.jctc.8b00446 Abstract The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theorem, affecting both structural and dynamic properties. … Aug 4, 2018 High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites Y. Lee, S. D. Barthel, P. Dlotko, S. M. Moosavi, K. Hess, and B. Smit, High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites J Chem Theory Comput 14 (8), 4427 (2018) …Jul 10, 2018 In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications R. Mercado, R.-S. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, and B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications Chem Mat. 30 (15), 5069 (2018) http://dx.doi.org/10.1021/acs.chemmater.8b01425… Jun 21, 2018 Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids S. M. Moosavi, P. G. Boyd, L. Sarkisov, and B. Smit, Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids ACS Central Sci. 4 (7), 832 (2018) http://dx.doi.org/10.1021/acscentsci.8b00157 Abstract: Metal–organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. … Jun 20, 2018 Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column B. Valizadeh, T. N. Nguyen, B. Smit, and K. C. Stylianou, Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column Adv Funct Mater, 28 (30), 1801596 (2018) http://dx.doi.org/10.1002/adfm.201801596… Jun 6, 2018 Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields T. N. Nguyen, G. Capano, A. Gladysiak, F. Ebrahim, S. Eliseeva, A. Chidambaram, B. Valizadeh, S. Petoud, B. Smit, and K. Stylianou, Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields…Mar 26, 2018