16 papers
Revealing Wavelength- and Size-Dependent CO2 Reduction Selectivity via Operando Scanning Photo-Electrochemical Microscopy
Fatemeh Kiani, Milad Sabzehparvar, Priscila Vensaus +6
Controlling product selectivity in plasmonic catalysis, particularly in CO2 reduction (CO2R), remains a central unsolved challenge with direct implications for light-driven fuel an…
Chirality-Induced Spin Selectivity: Nonlinear Spin Response from Electron-Phonon Scattering
Mayank Gupta, Andrew Grieder, Mayada Fadel +4
Chirality-induced spin selectivity (CISS) generates spin-polarized currents in nonmagnetic materials from structural chirality alone, yet its microscopic origin remains debated. Us…
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Nima Karimitari, Jacob Clary, Derek Vigil-Fowler +3
Once trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the tra…
Development of machine-learned interatomic potentials to predict structure, transport, and reactivity in platinum-based fuel cells
Kamron Fazel, Sam Brown, Jacob Clary +5
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent sys…
Photogalvanic currents from first-principles real-time density-matrix dynamics
Junting Yu, Andrew Grieder, Jacopo Simoni +3
The photogalvanic effect is the generation of a second-order direct current by illumination of a non-centrosymmetric material. In this work, we develop a first-principles real-time…
Alkali Intercalation of Moire Heterostructures for Low-Loss Plasmonics
Ali Ghorashi, Nicholas Rivera, Ravishankar Sundararaman +3
Two-dimensional metals generically support gapless plasmons with wavelengths well below the wavelength of free-space radiation at the same frequency. Typically, however, this subst…