Category: Recent Publications
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 – (…)
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/s41557-022-00910-7 Abstract: 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 (…)
Matching of Crystal Structures and Gas Adsorption Isotherms of MOFs
D. Ongari, L. Talirz, K. M. Jablonka, D. W. Siderius, and B. Smit, Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks J. Chem. Eng. Data (2022) doi: 10.1021/acs.jced.1c00958 abstract: Porous metal–organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the (…)
Making Molecules Vibrate
K. M. Jablonka, L. Patiny, and B. Smit, Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy J. Chem. Educ. (2022) doi: 10.1021/acs.jchemed.1c01101. Abstract: Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the (…)
Diversifying Databases of MOFs for High-Throughput Computational Screening
S. Majumdar, S. M. Moosavi, K. M. Jablonka, D. Ongari, and B. Smit, Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening ACS Appl. Mater. Interfaces (2021) doi: 10.1021/acsami.1c16220 Abstract: By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases (…)
Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based MOF
F. P. Kinik, A. Ortega-Guerrero, F. M. Ebrahim, C. P. Ireland, O. Kadioglu, A. Mace, M. Asgari, and B. Smit, Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal–Organic Frameworks ACS Appl. Mater. Interfaces (2021) doi: 10.1021/acsami.1c16464 Abstract: Metal–organic frameworks (MOFs) are promising materials for the photocatalytic H2 evolution reaction (HER) from water. To find (…)
Trends in Atomistic Simulation Software Usage
L. Talirz, L. M. Ghiringhelli, and B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0] Living J. Comp. Mol. Sci. 3 (1) (2021) doi: 10.33011/livecoms.3.1.1483 Abstract: Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This (…)
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 (…)