Publications
Two-dimensional interaction parameter histograms as a simple and versatile nanoporous material representation for machine learning prediction of adsorption properties
T. G. de Vilas*, F. Fajardo-Rojas*, O. Mansurovac, R. Devaishera, E. Toberer, D. A. Gómez-Gualdrón (* Equal contribution)
Mol. Syst. Des. Eng., 2026, Advance Article
Machine learning to design metal–organic frameworks: progress and challenges from a data efficiency perspective
D. Gómez-Gualdrón, T. G. de Vilas, K. Ardila, F. Fajardo-Rojas, A. Pak
Mater. Horiz., 2026, 13, 1694–1715
Expert-Guided LLM Approach for Sequence-Aware Extraction of MOF Synthesis
X. Zhao, F. Fajardo-Rojas, J. Furst, K. Ardila, K. Langlois, Y. An, X. Hu, F. Uribe-Romo, D. Gómez-Gualdrón, J. Greenberg
ChemRxiv
Data-Driven Insights on the Impact of Functionalization on Metal–Organic Framework Free Energies
F. Fajardo-Rojas, R. Anderson, M. Li, R. Chang, D. A. Gómez-Gualdrón
Chem. Mater. 2025, 37, 15, 5502–5514
Interactions of Common Synthesis Solvents with MOFs Studied via Free Energies of Solvation: Implications on Stability and Polymorph Selection
F. Fajardo-Rojas*, R. Anderson, K. Ardila, A. Pak, D. A. Gómez-Gualdrón
ChemRxiv (Accepted in Chemistry of Materials)
MOFs to Enhance Green NH3 Synthesis in Plasma Reactors: Hierarchical Computational Screening Enhanced by Iterative Machine Learning
T.W. Liu, F. Fajardo-Rojas, S. Addish, E. Martinez, D. A. Gómez-Gualdrón
ACS Appl. Mater. Interfaces 2024, 16, 49, 68506–68519
Active learning of alchemical adsorption simulations; towards a universal adsorption model
E. Osaro, F. Fajardo-Rojas, G. Cooper, D. A. Gómez-Gualdrón, Y. J. Colón
Chem. Sci., 2024, 15, 17671–17684
Framework-Topology-Controlled Singlet Fission in Metal–Organic Frameworks
S. Rajasree, J. Yu, F. Fajardo-Rojas, H. C. Fry, R. Anderson, X. Li, W. Xu, J. Duan, S. Goswami, K. Maindan, D. A. Gómez-Gualdrón, P. Deria
J. Am. Chem. Soc. 2023, 145, 32, 17678–17688
Novel biosurfactants: Rationally designed surface-active peptides and in silico evaluation at the decane-water interface
J. Pérez-Bejarano, F. Fajardo-Rojas, O. Alvarez, J. Burgos, L. Reyes, D. Pradilla
Process Biochem. 125, 84–95
Theoretical assessments of Pd–PdO phase transformation and its impacts on H2O2 synthesis and decomposition pathways
M. Vyas, F. Fajardo-Rojas, D. A. Gómez-Gualdrón, S. Kwon
Catal. Sci. Technol., 2023, 13, 3828–3848
Deviation from Equilibrium Thermodynamics of an Asphaltene Model Compound during Compression–Expansion Experiments at Fluid–Fluid Interfaces
F. Fajardo-Rojas, O. Alvarez, J. Samaniuk, D. Pradilla
Langmuir 2021, 37, 5, 1799–1810
Probing Interfacial Structure and Dynamics of Model and Natural Asphaltenes at Fluid–Fluid Interfaces
F. Fajardo-Rojas, D. Pradilla, O. Alvarez, J. Samaniuk
Langmuir 2020, 36, 27, 7965–7979