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Perspective in Nature Chemistry: Pancakes and Chemical Data
See the press release: https://actu.epfl.ch/news/chemical-data-management-an-open-way-forward-6/ Kevin and Luc have written their vision on Open Science and Chemical Data in: K. M. Jablonka, L. Patiny, and B. Smit, Making the collective knowledge of chemistry open and machine actionable Nat Chem 14 (4), 365 (2022) http://dx.doi.org/10.1038/s41557-022-00910-7
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 (…)
Latest publications
Characterization of Chemisorbed Species and Active Adsorption Sites in Mg–Al Mixed Metal Oxides
A. Lund, G. V. Manohara, A.-Y. Song, K. M. Jablonka, C. P. Ireland, L. A. Cheah, B. Smit, S. Garcia, and J. A. Reimer, Characterization of Chemisorbed Species and Active Adsorption Sites in Mg–Al Mixed Metal Oxides for High-Temperature CO2 Capture Chem. Mater. (2022) doi:n10.1021/acs.chemmater.1c03101Abstract: Mg–Al mixed metal oxides (MMOs), derived from the decomposition of (…)
Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials
H. Xu, R. Cabriolu, and B. Smit, Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials J. Chem. Theory Comput. (2022) doi: 10.1021/acs.jctc.2c00094Abstract: If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved, and hence, the number of degrees of freedom is set to 3N – 3. (…)
Making the collective knowledge of chemistry open and machine actionable
K. M. Jablonka, L. Patiny, and B. Smit, Making the collective knowledge of chemistry open and machine actionable Nat Chem 14 (4), 365 (2022) doi: 10.1038/s41557-022-00910-7Abstract: Large amounts of data are generated in chemistry labs—nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways (…)