Matching of Crystal Structures and Gas Adsorption Isotherms of MOFs

Recent Publications

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

Recent Publications

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

Recent Publications

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

Recent Publications

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

Recent Publications

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?

Recent Publications

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 (…)

Common workflows for computing material properties using different quantum engines

Recent Publications

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. (…)

Publication in Nature Chemistry

News

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

Using collective knowledge to assign oxidation states of metal cations in MOF

Recent Publications

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-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

Recent Publications

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 theory‐based structural optimization methods were combined to screen computation‐ready experimental metal‐organic framework (MOF) database for the (…)