LSMO – Laboratory of Molecular Simulation

Chemical Reviews: Machine learning and MOFs

The recent review of Kevin, Mohamad, and Daniele can be found here:K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Big-Data Science in Porous Materials: Materials Genomics and Machine Learning Chem Rev  (2020) http://dx.doi.org/10.1021/acs.chemrev.0c00004 

Andres’s work on the cover of Chem Mat

Article on CO2 capture in Nature

This has been a big effort of many people in LSMO. So proud of the work:P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, (…)

Big-Data Science in Porous Materials

K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Big-Data Science in Porous Materials: Materials Genomics and Machine Learning Chem Rev  (2020) http://dx.doi.org/10.1021/acs.chemrev.0c00004 AbstractBy combining metal nodes with organic linkers we can potentially synthesize millions of possible metal–organic frameworks (MOFs). The fact that we have so many materials opens many exciting avenues but also (…)

Removing chromium from water

B. Valizadeh, T. N. Nguyen, S. Kampouri, D. T. Sun, M. D. Mensi, K. Stylianou, B. Smit, and W. L. Queen, A novel integrated Cr(vi) adsorption–photoreduction system using [email protected] composite beads J Mater Chem A  (2020) http://dx.doi.org/10.1039/D0TA01046DAbstract: Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world water samples (…)

Geometric Landscapes for Material Discovery

S. M. Moosavi, H. Xu, L. Chen, A. Cooper, and B. Smit, Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps Chem Sci  (2020) DIO: 10.1039/D0SC00049CAbstract Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal-organic frameworks (MOFs). (…)