95 citations · 134 across the 4 of their papers we have counts for
4 papers
Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy
Tim Hsu, Tuan Anh Pham, Nathan Keilbart +6
Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does n…
Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111) surface alloys
Stephen E. Weitzner, Ismaila Dabo
The catalytic performance of multimetallic electrodes is often attributed to a beneficial combination of ligand, strain, and ensemble effects. Understanding the influence of the el…
Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals
Stephen E. Weitzner, Ismaila Dabo
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects…
Quantum-continuum simulation of underpotential deposition at electrified metal-solution interfaces
Stephen E. Weitzner, Ismaila Dabo
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the a…