Welcome to the Laboratory of Molecular Simulation
Latest News
Article in Nature
Elias’ four years of work is now published in Nature.The press release from Mediacom can be found here, and the one from Heriot-Watt University can be found here. Also interesting is this news item in ChemistryWorld.
3rd Edition of Understanding Molecular Simulation
D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 3rd ed. (Academic Press, San Diego, 2023)A copy can be obtained from the Elsevier website https://shop.elsevier.com/books/understanding-molecular-simulation/frenkel/9780323902922, and with the promo code “CHEM30” one can get a 30% reduction.
Cover of Digital Discovery
M. V. Gil, K. M. Jablonka, S. García, C. Pevida, and B. Smit, Biomass to energy: A machine learning model for optimum gasification pathways Digital Discovery 2, 929 (2023) http://dx.doi.org/10.1039/D3DD00079F
Latest publications
Thermal transport mechanisms in ZIFs
X. Q. Zhang, S. Barthel, Y. T. Li, B. Smit, and R. Cabriolu, Thermal transport mechanisms in ZIFs Nat Commun 16 (1) (2025) DOI: 10.1038/s41467-025-66510-4Abstract: Zeolitic imidazolate frameworks (ZIFs), a subclass of metal-organic frameworks (MOFs), exhibit tunable thermal conductivity, which is crucial for applications such as gas adsorption, catalysis, and energy storage. Despite its significance, (…)
Lead, Locked Away: Porous Zr–Phytate Coordination Polymers for Rapid and Selective Removal of Pb2+ from Water
N. Taheri, T. Schertenleib, T. M. O. Felder, L. Piveteau, B. Mouriño, B. Smit, M. K. NAazeeruddin, and W. L. Queen, Lead, Locked Away: Porous Zr–Phytate Coordination Polymers for Rapid and Selective Removal of Pb2+ from Water J. Am. Chem. Soc. (2025) doi: 10.1021/jacs.5c11825Abstract: Coordination polymers (CPs) often suffer from poor hydrolytic and chemical stability, limiting (…)
FFLAME: A Fragment-to-Framework Learning Approach for MOF Potentials
X. Zhang, Y. Li, X. Jin, and B. Smit, FFLAME: A Fragment-to-Framework Learning Approach for MOF Potentials Digital Discovery (2025)DOI: 10.1039/D5DD00321KAbstract: Metal–organic frameworks (MOFs) exhibit immense structural diversity and hold promise for applications ranging from gas storage and separation to energy storage and conversion. However, structural flexibility makes accurate and scalable property prediction difficult. While (…)