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
Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120
X. Jin, Y. Li, K. D. M. Gaedecke, X. Zhang, and B. Smit, Machine learning potential for modelling dynamic hydrogen bond networks in MOF MIL-120 Chem. Sci. (2026) doi: 10.1039/D5SC09058J Abstract: Metal-organic frameworks (MOFs) are porous materials with the potential for gas adsorption and separation technologies due to their tunable structural and chemical characteristics. However, (…)
Peer Review and AI: Your (Human) Opinion Is What Matters
J. M. Buriak, D. Akinwande, N. Artzi, S. Bals, E. M. Carreira, Y. Chai, W. C. W. Chan, C. J. Chang, C. Y. Chen, X. D. Chen, C. Crudden, V. Dusastre, M. C. Hersam, A. Ho-Baillie, T. Hu, P. V. Kamat, K. Kataoka, I. D. Kim, Y. Li, X. Y. Ling, L. M. Liz-Marzan, M. (…)
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, (…)