Preprints
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Zhao, X., Fajardo-Rojas, J.F., Furst, J., Ardila, K.A., Langlois, K., An, Y., Hu, X., Uribe-Romo, F., Gómez-Gualdrón, D.A., Greenberg, J.
Expert-Guided LLM Approach for Sequence-Aware Extraction of MOF Synthesis, ChemRxiv, 2025.
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Rubungo, A.N.*, Fajardo-Rojas, J.F.*, Gómez-Gualdón, D.A., Dieng, A.B.
Highly Accurate and Fast Prediction of MOF Free Energy Via Machine Learning, ChemRxiv, 2025. Under review in JACS. *Authors with equal contribution.
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Fajardo-Rojas, J.F., Anderson, R., Ardila, K.A., Pak, A., Gómez-Gualdón, D.A.
Interactions of Common Synthesis Solvents with MOFs Studied via Free Energies of Solvation: Implications on Stability and Polymorph Selection, ChemRxiv, 2025. Under review in Chem. Mater.
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An, Y., Greenberg, J., Hu, X., Kalinowski, A., Fang, X, Zhao, X, McCLellan, S., Uribe-Romo, F.J., Langlois, K., Furst, J., Gómez-Gualdrón, D.A., Fajardo-Rojas, J.F., Ardila, K., Saikin, S.K., Harper, C.A., Daniel, R.
Exploring pre-trained language models to build knowledge graph for metal-organic frameworks (mofs), IEEE International Conference on Big Data, 2022.
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An, Y., Greenberg, J., Zhao, X, Hu, X., McCLellan, S., Kalinowski, A., Uribe-Romo, F.J., Langlois, K., Furst, J., Gómez-Gualdrón, D.A., Fajardo-Rojas, J.F., Ardila, K.
Building open knowledge graph for metal-organic frameworks (mof-kg): Challenges and case studies, arXiv, 2022.
Journal Papers
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Fajardo-Rojas, J.F., Anderson, R., Li, M., Chang, R., Gómez-Gualdrón, D. A.
Data-Driven Insights on the Impact of Functionalization on Metal–Organic Framework Free Energies, Chem. Mater., 2025. DOI: 10.1021/acs.chemmater.5c00129
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Liu, T.W., Fajardo-Rojas, J.F., Addish, S., Martinez, E., Gómez-Gualdrón, D.A.
MOFs to Enhance Green NH3 Synthesis in Plasma Reactors: Hierarchical Computational Screening Enhanced by Iterative Machine Learning, ACS Appl. Mater. Interfaces, 2024. DOI: 10.1021/acsami.4c11396
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Osaro, E., Fajardo-Rojas, J.F., Cooper, G.M., Gómez-Gualdrón, D.A., Colón, Y.J.
Active learning of alchemical adsorption simulations; towards a universal adsorption model, Chem. Sci., 2024. DOI: 10.1039/D4SC02156H
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Rajasree, S.S., Yu, J., Fajardo-Rojas, J.F., Fry, H.C., Anderson, R., Li, X., Xu, W., Duan, J., Goswami, S., Maindan, K., Gómez-Gualdrón, D.A., Deria, P.
Framework-Topology-Controlled Singlet Fission in Metal–Organic Frameworks, JACS, 2023. DOI: 10.1021/jacs.3c03918
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Perez-Bejarano, J.V., Fajardo-Rojas, J.F., Alvarez, O., Burgos, J.C., Reyes, L.H., Pradilla, D.
Novel biosurfactants: Rationally designed surface-active peptides and in silico evaluation at the decane-water interface, Process Biochem., 2023. DOI: 10.1016/j.procbio.2022.11.012
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Vyas, M., Fajardo-Rojas, J.F., Gómez-Gualdrón, D.A., Kwon, S.
Theoretical assessments of Pd–PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways, Catal. Sci. Technol., 2023. DOI: 10.1039/D3CY00404J
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Fajardo-Rojas, J.F., Alvarez, O., Samaniuk, J.R., Pradilla, D.
Deviation from equilibrium thermodynamics of an asphaltene model compound during compression–expansion experiments at fluid–fluid interfaces, Langmuir, 2021 DOI: 10.1021/acs.langmuir.0c03151
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Fajardo-Rojas, J.F., Pradilla, D., Alvarez, O., Samaniuk, J.R.,
Probing Interfacial Structure and Dynamics of Model and Natural Asphaltenes at Fluid-Fluid Interfaces, Langmuir, 2020 DOI: 10.1021/acs.langmuir.0c01320