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Publication in Nature Chemistry
Kevin, Daniele and Mohamad inspired by one of the life lines of “How to become a millionaire” for a model to predict oxidation states of MOFs.Interested:K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks Nat Chem (2021) http://dx.doi.org/10.1038/s41557-021-00717-y
Cover of JACS
The perspective of Mohamad and Kevin on a cover of JACS.S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials J Am Chem Soc (2020) http://dx.doi.org/10.1021/jacs.0c09105 One out of a million; each data point represents a metal–organic framework used to discover novel materials for carbon (…)
Cover of ACS Central Science
The perspective of Daniele and Leopold on the cover of ACS Central Science.D. Ongari, L. Talirz, and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution ACS Cent. Sci. (2020) http://dx.doi.org/10.1021/acscentsci.0c00988Evaluating the properties and performances of nanoporous materials from their crystal structure is a long-standing puzzle for (…)
Latest publications
Can we screen millions of structures for cost-effective carbon capture?
C. Charalambous, F. Mcilwaine, E. Moubarak, B. Smit, and S. Garcia, Can we systematically screen millions of chemical structures for cost-effective carbon capture? Boletín del Grupo Español del Carbón 61, 14 (2021)Abstract: Finding the optimal solid adsorbent to capture CO2 for a given source of CO2 and sink (destination) of CO2 is an interesting scientific (…)
Common workflows for computing material properties using different quantum engines
S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G.-M. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, and G. (…)
Using collective knowledge to assign oxidation states of metal cations in MOF
K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks Nat Chem (2021) doi: 10.1038/s41557-021-00717-yAbstract: Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories (…)