Berend Smit

Berend Smit is a Full Professor at the École Polytechnique Fédérale de Lausanne (EPFL), affiliated with the School of Basic Sciences (SB) and the Molecular Simulation Laboratory (LSMO). His research focuses on molecular simulation, metal-organic frameworks (MOFs), carbon capture technologies, and energy materials.

• Leads the LSMO, a lab specializing in computational chemistry and materials design.
• Advises 15+ PhD students in areas like CO2 capture, photocatalysis, and materials informatics.
• Develops algorithms like MOFChecker for MOF validation and PrISMa for holistic carbon capture assessment.

Research Interests:

• Design and evaluation of nanoporous materials for environmental applications.
• Integration of machine learning and high-throughput screening for material discovery.
• Process-informed approaches to carbon capture and DAC (direct air capture).

Recent Work:

Focuses on MOF-based CO2 capture, thermal transport in ZIFs, and AI-driven inverse design methods. His articles highlight advancements in adsorption modeling, lifecycle assessment for materials, and photocatalytic hydrogen generation.

Lab and Teams:

Directs the LSMO, collaborating with experimental and computational groups to bridge theory and application in energy and environmental materials.