Professor Berend Smit stands as a distinguished scholar whose pioneering work has established foundational methodologies in computational molecular science. He currently serves as Full Professor of Chemical Engineering at École Polytechnique Fédérale de Lausanne where he directs the Laboratory of Molecular Simulation. His academic journey began with dual MSc degrees in Chemical Engineering and Physics from the Technical University in Delft, followed by a PhD in Chemistry from Utrecht University completed cum laude in 1990. Smit's distinguished career trajectory includes fifteen years as a Research Physicist at Shell Research, Professorship at the University of Amsterdam, Directorship of the European Center of Atomic and Molecular Computations, and professorship at UC Berkeley before assuming his current leadership role at EPFL since 2014.
Smit's groundbreaking contributions to molecular simulation techniques have fundamentally reshaped how scientists approach energy-related materials design and discovery. His seminal textbook Understanding Molecular Simulations, co-authored with Daan Frenkel and now in its third edition published in 2023, has become the definitive reference for computational scientists worldwide, establishing rigorous frameworks for simulation methodologies. His highly influential 2008 Chemical Reviews paper on molecular simulations of zeolites, with over 900 citations, transformed understanding of adsorption and diffusion in nanoporous materials. Smit has pioneered computational approaches to carbon capture and sequestration, authoring another authoritative textbook on the subject and developing innovative simulation techniques for identifying optimal metal-organic frameworks for direct air capture applications as evidenced by his recent publications in Nature and ACS Central Science.
Beyond his research achievements, Professor Smit has been instrumental in advancing computational chemistry through his leadership roles and community-building initiatives. His election as Foreign Member of both the Royal Netherlands Academy of Arts and Sciences and the Royal Holland Society of Sciences and Humanities underscores his international recognition and scholarly impact. Smit continues to push the boundaries of computational materials science through his laboratory at EPFL, where his team develops novel machine learning approaches combined with molecular simulations to address pressing energy challenges. His current research on nano-porous materials for carbon capture represents a critical pathway toward sustainable technological solutions, ensuring his continued influence as one of the field's most methodical and visionary contributors well into the future.
