Welcome to the Laboratory of Molecular Simulation
Latest News
Nature Materials: The data-only illusion in materials discovery
Susana Garcia and I were asked by the editors of Nature Materials to write a comment on the future of AI and materials discovery.
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.
Latest publications
Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst
B. Mouriño, A. Alvertis, A. Smith, N. P. Domingues, F. M. Ebrahim, A. Champagne, J. B. Neaton, and B. Smit, Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst Nat Commun (2026) doi: 10.1038/s41467-026-76097-zAbstract: Metal-organic frameworks (MOFs) have potential for light-harvesting applications owing to their tunable optoelectronic properties via building block selection. The presence of bound (…)
Pore Geometry–Driven Capture of Trace Aromatic Volatile Organic Compounds in Al-Based MOFs
A. Blokhina, Y. Li, I. Dovgaliuk, D. Chakraborty, A. Ozturk, N. P. Domingues, X. Zhang, F. M. Ebrahim, B. Baumgartner, C. Serre, G. Mouchaham, and B. Smit, Pore Geometry–Driven Capture of Trace Aromatic Volatile Organic Compounds in Al-Based MOFs ACS Nano 20 (27), 19548 (2026) doi: 10.1021/acsnano.6c05710Abstract: Aromatic volatile organic compounds (VOCs) are toxic air (…)
Tunable Microporous Bimetallic Carboxylate-Pyrazolate Metal–Organic Frameworks for CO2 Capture
A. Yurdusen, P. Malik, A. Mansouri, I. Dovgaliuk, M. Garvin, A.-Y. Song, A. Pourghaderi, X. Jin, L. Stuart, D. Chakraborty, S. Nandi, L. A. Fernando, A. Beauvois, V. Briois, J. A. Reimer, S. Garcia, B. Smit, G. Mouchaham, and C. Serre, Tunable Microporous Bimetallic Carboxylate-Pyrazolate Metal–Organic Frameworks for CO2 Capture J. Am. Chem. Soc. 148 (…)