Chemical Reviews: Machine learning and MOFs

News

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  

Big-Data Science in Porous Materials

Recent Publications

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   Abstract By 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 (…)

 Ortega-Guerrero (2020)

Andres’s work on the cover of Chem Mat

News

Removing chromium from water

Recent Publications

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/D0TA01046D Abstract:  Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world (…)

Geometric Landscapes for Material Discovery

Recent Publications

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/D0SC00049C Abstract 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 (…)

Charge transfer of a porphyrin ruthenium MOF

Recent Publications

A. Ortega-Guerrero, M. Fumanal, G. Capano, I. Tavernelli, and B. Smit, Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based Metal-Organic Framework Chem Mater  (2020) DOI: 10.1021/acs.chemmater.0c00356 Abstract: Metal-organic frameworks (MOFs) have attracted significant attention in the field of solar-driven photo-catalysis. Recently, a porphyrin ruthenium-based MOF (Ru-TBP-Zn) has shown highly efficient co-catalyst-free (…)

Discovery of COFs for carbon capture

Recent Publications

K. S. Deeg, D. Damasceno Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, and B. Smit, In silico discovery of covalent organic frameworks for carbon capture ACS Appl. Mater. Interfaces  (2020) http://dx.doi.org/10.1021/acsami.0c01659 Abstract: We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using (…)

Taking Lanthanides out of isolation

Recent Publications

S. Anderson, D. Tiana, C. Ireland, G. Capano, M. Fumanal, A. Gladysiak, S. Kampouri, A. Rahmanudin, N. Guijarro, K. Sivula, K. Stylianou, and B. Smit, Taking Lanthanides out of isolation: tuning the optical properties of metal-organic frameworks Chem Sci  (2020) DOI: 10.1039/D0SC00740D Abstract: Metal organic frameworks (MOFs) are increasingly used in applications that rely on the (…)

Sustainable Hydrogenation of Nitroarenes to Anilines

Recent Publications

F. P. Kinik, T. N. Nguyen, M. Mensi, C. P. Ireland, K. C. Stylianou, and B. Smit, Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in-situ Generated Copper Nanoparticles ChemCatChem  (2020) DOI: 10.1002/cctc.202000150 Abstract Metal nanoparticles (NPs) are usually stabilized by a capping agent, a surfactant, or a support material, to maintain their integrity. (…)

MOFs as kinetic modulators for branched selectivity

Recent Publications

G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, and M. Ranocchiari, Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation Nat Commun 11 (1), 1059 (2020) DOI: 10.1038/s41467-020-14828-6 Abstract: Finding heterogeneous catalysts that are superior to homogeneous ones for selective catalytic transformations is a major challenge (…)