Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF
N. P. Domingues, S. M. Moosavi, L. Talirz, K. M. Jablonka, C. P. Ireland, F. M. Ebrahim, and B. Smit, Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF Commun Chem 5 (1), 170 (2022) doi: 0.1038/s42004-022-00785-2 Abstract: The synthesis of metal-organic frameworks (MOFs) is often complex and the desired structure is not always (…)
J. Young, F. McIlwaine, B. Smit, S. Garcia, and M. van der Spek, Process-informed adsorbent design guidelines for direct air capture Chem Eng J, 141035 (2022) doi: 10.1016/j.cej.2022.141035 Abstract: Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the (…)
Mechanically robust mesoporous merged-net MOFs
H. Jiang, S. M. Moosavi, J. Czaban-Jóźwiak, B. Torre, A. Shkurenko, Z. O. Ameur, J. Jia, N. Alsadun, O. Shekhah, E. Di Fabrizio, B. Smit, and M. Eddaoudi, Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks Matter-Us (2022) doi: 10.1016/j.matt.2022.10.004 Abstract: Access to metal-organic frameworks (MOFs) with enhanced mechanical stability (…)
Publication in Nature Materials
A subtitle of this work: Machine learning without data! S. M. Moosavi, B. Á. Novotny, D. Ongari, E. Moubarak, M. Asgari, Ö. Kadioglu, C. Charalambous, A. Ortega-Guerrero, A. H. Farmahini, L. Sarkisov, S. Garcia, F. Noé, and B. Smit, A data-science approach to predict the heat capacity of nanoporous materials Nat Mater (2022) http://dx.doi.org/10.1038/s41563-022-01374-3 (…)
A data-science approach to predict the heat capacity of nanoporous materials
S. M. Moosavi, B. Á. Novotny, D. Ongari, E. Moubarak, M. Asgari, Ö. Kadioglu, C. Charalambous, A. Ortega-Guerrero, A. H. Farmahini, L. Sarkisov, S. Garcia, F. Noé, and B. Smit, A data-science approach to predict the heat capacity of nanoporous materials Nat Mater (2022) doi: 10.1038/s41563-022-01374-3 Abstract: The heat capacity of a material is a (…)
SELFIES and the future of molecular string representations
M. Krenn, Q. Ai, S. Barthel, N. Carson, A. Frei, N. C. Frey, P. Friederich, T. Gaudin, A. A. Gayle, K. M. Jablonka, R. F. Lameiro, D. Lemm, A. Lo, S. M. Moosavi, J. M. Nápoles-Duarte, A. Nigam, R. Pollice, K. Rajan, U. Schatzschneider, P. Schwaller, M. Skreta, B. Smit, F. Strieth-Kalthoff, C. Sun, G. (…)
Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor”
S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, and K. C. Stylianou, Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor” Nat Commun 13 (1), 4486 (2022) doi: 10.1038/s41467-022-30193-y REPLYING TO (…)
xtal2png: A Python package for representing crystal structure
Sterling G. Baird, Kevin M. Jablonka, Michael D. Alverson, Hasan M. Sayeed, Mohammed Faris Khan, Colton Seegmiller, Berend Smit, and T. D. Sparks, xtal2png: A Python package for representing crystal structure as PNG files J. Open Source Softw. 7 (76), 4528 (2022) doi: 10.21105/joss.04528 Abstract: The latest advances in machine learning are often in natural language (…)
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.1c03101 Abstract: Mg–Al mixed metal oxides (MMOs), derived from the decomposition (…)
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.2c00094 Abstract: 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 – (…)