Category: Recent Publications
FFLAME: A Fragment-to-Framework Learning Approach for MOF Potentials
X. Zhang, Y. Li, X. Jin, and B. Smit, FFLAME: A Fragment-to-Framework Learning Approach for MOF Potentials Digital Discovery (2025)DOI: 10.1039/D5DD00321K Abstract: Metal–organic frameworks (MOFs) exhibit immense structural diversity and hold promise for applications ranging from gas storage and separation to energy storage and conversion. However, structural flexibility makes accurate and scalable property prediction difficult. (…)
Correspondence on “The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture”
X. Jin, S. Garcia, and B. Smit, Correspondence on “The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture” ACS Cent. Sci. (2025) doi: 0.1021/acscentsci.5c00255 Abstract: This Correspondence provides a brief commentary on a recent ACS Central Science article that identifies metal–organic frameworks for direct air capture and suggests that the recommended structures (…)
Anisotropic node distortions in amorphous MOFs
T. Schertenleib, M. Asgari, B. Mouriño, V. V. Karve, T. M. O. Felder, D. Stoian, V. Bon, J. Hao, A. Ortega-Guerrero, E. Oveisi, K. V. Agrawal, B. Smit, S. Kaskel, S. J. L. Billinge, and W. L. Queen, Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots Chem, 102619 (2025) doi: 10.1016/j.chempr.2025.102619 (…)
Exploring the Chemical Design Space of Metal-Organic Frameworks for Photocatalysis
B. Mouriño, S. Majumdar, X. Jin, F. McIlwaine, J. Van Herck, A. Ortega-Guerrero, S. García, and B. Smit, Exploring the Chemical Design Space of Metal-Organic Frameworks for Photocatalysis Chem. Sci. (2025) doi: 0.1039/D5SC01100K Abstract In this work, we introduce a combined DFT and machine learning approach to obtain insights into the chemical design of metal-organic (…)
MOFChecker: A Package for Validating and Correcting Metal-Organic Framework (MOF) Structures
X. Jin, K. M. Jablonka, E. Moubarak, Y. Li, and B. Smit, MOFChecker: A Package for Validating and Correcting Metal-Organic Framework (MOF) Structures Digit Discov (2025) doi: 10.1039/D5DD00109A Abstract: Metal-organic frameworks are promising porous materials for applications like gas adsorption, separation, transportation, and photocatalysis, but their large-scale computational screening requires high-quality, computation-ready structural data. (…)
Nonuniform Chiralization of Metal–Organic Frameworks Using Imine Chemistry
B. Á. Novotny, S. Majumdar, A. Ortega-Guerrero, K. M. Jablonka, E. Moubarak, N. Gasilova, N. P. Domingues, R.-A. Kessler, E. Oveisi, F. M. Ebrahim, and B. Smit, Nonuniform Chiralization of Metal–Organic Frameworks Using Imine Chemistry ACS Mater. Au (2025) doi: 10.1021/acsmaterialsau.4c00139 Abstract: Homochiral metal–organic frameworks (MOFs) are exceptional media for heterogeneous enantiodifferentiation processes. Modifying available achiral (…)
Assessment of fine-tuned large language models for real-world chemistry and material science applications
J. Van Herck, M. V. Gil, K. M. Jablonka, A. Abrudan, A. S. Anker, M. Asgari, B. Blaiszik, A. Buffo, L. Choudhury, C. Corminboeuf, H. Daglar, A. M. Elahi, I. T. Foster, S. Garcia, M. Garvin, G. Godin, L. L. Good, J. Gu, N. Xiao Hu, X. Jin, T. Junkers, S. Keskin, T. P. J. (…)
A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks
Y. Li, X. Jin, E. Moubarak, and B. Smit, A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks J. Chem. Theory Comput. 20 (23), 10540 (2024) http://dx.doi.org/10.1021/acs.jctc.4c01113 Abstract: Metal–organic frameworks (MOFs) exhibit promise as porous materials for carbon capture due to their design versatility and large pore sizes. The generic (…)
Stability Assessment in Aqueous and Organic Solvents of Metal-Organic Framework PCN 333
X. Liu, A. Ortega-Guerrero, N. P. Domingues, M. J. Pougin, B. Smit, L. Hosta-Rigau, and C. Oostenbrink, Stability Assessment in Aqueous and Organic Solvents of Metal-Organic Framework PCN 333 Nanoparticles through a Combination of Physicochemical Characterization and Computational Simulations Langmuir 40 (42), 21976 (2024) doi: 10.1021/acs.langmuir.4c01684 Abstract: Mesoporous metal–organic frameworks (MOFs) have been recognized as powerful (…)
A holistic platform for accelerating sorbent- based carbon capture
C. Charalambous, E. Moubarak, J. Schilling, E. Sanchez Fernandez, J.-Y. Wang, L. Herraiz, F. Mcilwaine, Shing Bo Peh, Matthew Garvin, K. M. Jablonka, S. M. Moosavi, J. Van Herck, Aysu Yurdusen Ozturk, Alireza Pourghaderi, A.-Y. Song, G. Mouchaham, C. Serre, Jeffrey A. Reimer, A. Bardow, B. Smit, and S. Garcia, A holistic platform for accelerating (…)