2 papers
physics.chem-ph2023
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…
physics.chem-ph2020
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…