65 citations · 65 across the 2 of their papers we have counts for
3 papers · 1 filter
The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends
Wan-Lu Li, Christianna N. Lininger, Valerie Vaissier Welborn +4
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevan…
Interplay of Water and a Supramolecular Capsule for Catalysis of Reductive Elimination Reaction from Gold
Valerie Vaissier Welborn, Wan-Lu Li, Teresa Head-Gordon
Supramolecular assemblies have gained tremendous attention due to their apparent ability to catalyze reactions with the efficiencies of natural enzymes. Using Born-Oppenheimer mole…
Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase
Valerie Vaissier Welborn, Teresa Head-Gordon
We report the effect of conformational dynamics on the fluctuations of electric fields in the active site of the enzyme Ketosteroid Isomerase (KSI). While KSI is considered rigid w…