2 citations · 2 across the 5 of their papers we have counts for
5 papers
Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite Interfaces
Sruthy K. Chandy, Mauricio Lopez Luna, Nykita Z. Rustad +6
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison t…
Greater Transferability and Accuracy of Norm-conserving Pseudopotentials using Nonlinear Core Corrections
Wan-Lu Li, Kaixuan Chen, Elliot Rossomme +2
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across…
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…
An Isolated Water Droplet in the Aqueous Solution of a Supramolecular Tetrahedral Cage
Federico Sebastiani, Trandon A. Bender, Simone Pezzotti +7
Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures which…
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…