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 MetalâOrganic Frameworks J. Chem. Eng. Data (2022) doi: 10.1021/acs.jced.1c00958 abstract: Porous metalâorganic 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 MetalâOrganic Frameworks ACS Appl. Mater. Interfaces (2021) doi: 10.1021/acsami.1c16464 Abstract: Metalâorganic 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? BoletĂn del Grupo Español del CarbĂłn 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 (…)
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. PoncĂ©, 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. (…)
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 metalâorganic frameworks Nat Chem (2021) http://dx.doi.org/10.1038/s41557-021-00717-y
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 metalâorganic frameworks Nat Chem (2021) doi: 10.1038/s41557-021-00717-y Abstract: 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 (…)
Screening MOFs for natural gas purificatiom
Z. Li, Y. Zhang, B. Liu, G. Chen, and B. Smit, Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification AIChE J., e17279 (2021) doi: 10.1002/aic.17279 Abstract In this study, traditional Monte Carlo simulation and density functional theoryâbased structural optimization methods were combined to screen computationâready experimental metalâorganic framework (MOF) database for the (…)