107 citations · 171 across the 3 of their papers we have counts for
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Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO by CuPt/TiO
Vaidish Sumaria, Takat B. Rawal, Young Feng Li +6
The photoconversion of CO to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate cri…
Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
Vaidish Sumaria, Dilip Krishnamurthy, Venkatasubramanian Viswanathan
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correla…
Maximal predictability approach for identifying the right descriptors for electrocatalytic reactions
Dilip Krishnamurthy, Vaidish Sumaria, Venkatasubramanian Viswanathan
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics o…