31 citations · 120 across the 25 of their papers we have counts for
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Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N on Metal Oxide Nanocrystals: An Experimental and Theoretical Study
Daniel Maldonado-Lopez, Po-Wei Huang, Karla R. Sanchez-Lievanos +4
Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing…
MultiBinding Sites United in Covalent-Organic Frameworks (MSUCOF) for H Storage and Delivery at Room Temperature
Marcus Djokic, Jose L. Mendoza-Cortes
The storage of hydrogen gas (H) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitiou…
Obtaining transferable chemical insight from solving machine-learning classification problems: Thermodynamical properties prediction, atomic composition as good as Coulomb matrix
Leon Alday-Toledo, Roberto Bernal-Jaquez, Saul Zapotecas-Martinez +1
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual expe…
Relativistic Quantum Calculations to Understand the Contribution of f-Orbitals and Chemical Bonding of Actinides with Organic Ligands
Andy D. Zapata-Escobar, Srimanta Pakhira, Joaquin Barroso-Flores +2
The nuclear waste problem is one of the main interests of the rare earth and actinide elements chemistry. Studies of Actinide-containing compounds are at the frontier of the applic…
Using a High-Throughput Screening Algorithm and relativistic Density Functional Theory to Find Chelating Agents for Separation of Radioactive Waste
Ashley Gannon, Stephanie Marxsen, Kevin Mueller +2
Dangerous radioactive waste leftover from the Cold War era nuclear weapons production continues to contaminate sixteen sites around the United States. Although many challenges and…
Reaction Mechanism of the Selective Reduction of CO to CO by a Tetraaza [CoNH] Complex in the Presence of Protons
Alejandro J. Garza, Srimanta Pakhira, Alexis T. Bell +2
The tetraaza [CoNH] complex (\textbf{1}) is remarkable for its ability to selectively reduce CO to CO with 45\% Faradaic efficiency and a CO to H rat…