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
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 (…)
Correspondence on “The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture”
X. Jin, S. Garcia, and B. Smit, Correspondence on “The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture” ACS Cent. Sci. (2025) doi: 0.1021/acscentsci.5c00255Abstract: This Correspondence provides a brief commentary on a recent ACS Central Science article that identifies metal–organic frameworks for direct air capture and suggests that the recommended structures are (…)
Anisotropic node distortions in amorphous MOFs
T. Schertenleib, M. Asgari, B. Mouriño, V. V. Karve, T. M. O. Felder, D. Stoian, V. Bon, J. Hao, A. Ortega-Guerrero, E. Oveisi, K. V. Agrawal, B. Smit, S. Kaskel, S. J. L. Billinge, and W. L. Queen, Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots Chem, 102619 (2025) doi: 10.1016/j.chempr.2025.102619Abstract: (…)