3.1k citations · 6.9k across the 71 of their papers we have counts for
72 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…
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…
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…
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…
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…
Spatiotemporal spin transport from first principles
Mayada Fadel, Joshua Quinton, Mani Chandra +4
Manipulating spin for quantum information and spintronic devices requires quantitative prediction of quantum transport over long time and length scales. We introduce a computationa…
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…
Nanomolding single-crystalline CoIn3 and RhIn3 nanowires
Nghiep Khoan Duong, Christian D. Multunas, Thomas Whoriskey +8
Intermetallic compounds containing transition metals and group III-V metals tend to possess strong correlations and high catalytic activities, both of which can be enhanced via red…
Surface-dominant transport in Weyl semimetal NbAs nanowires for next-generation interconnects
Yeryun Cheon, Mehrdad T. Kiani, Yi-Hsin Tu +20
Ongoing demands for smaller and more energy efficient electronic devices necessitate alternative interconnect materials with lower electrical resistivity at reduced dimensions. Des…
Magnetic-field dependence of spin-phonon relaxation and dephasing due to g-factor fluctuations from first principles
Joshua Quinton, Mayada Fadel, Junqing Xu +4
The electron spin decay lifetime in materials can be characterized by relaxation (T1) and irreversible (T2) and reversible (T2*) decoherence processes. Their interplay leads to a c…
Spin Dynamics in Hybrid Halide Perovskites -- Effect of Dynamical and Permanent Symmetry Breaking
Kejun Li, Junqing Xu, Uyen N. Huynh +7
The hybrid organic-inorganic halide perovskite (HOIP), for example MAPbBr3, exhibits extended spin lifetime and apparent spin lifetime anisotropy in experiments. The underlying mec…
Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes
Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar +2
Exploring nonequilibrium hot carriers from plasmonic metal nanostructures is a dynamic field in optoelectronics, driving photochemical reactions such as solar fuel generation. The…
Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
Daniel Weinberg, Olivia A. Hull, Jacob M. Clary +3
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately descri…
BEAST DB: Grand-Canonical Database of Electrocatalyst Properties
Cooper Tezak, Jacob Clary, Sophie Gerits +12
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent…
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Michelle M. Kelley, Joshua Quinton, Kamron Fazel +3
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functiona…
Challenges and Opportunities in Searching for Rashba-Dresselhaus Materials for Efficient Spin-Charge Interconversion at Room Temperature
Zixu Wang, Zhizhong Chen, Rui Xu +3
Spintronic logic devices require efficient spin-charge interconversion: converting charge current to spin current and spin current to charge current. In spin-orbit materials that a…
1D-confined crystallization routes for tungsten phosphides
Gangtae Jin, Christian D. Multunas, James L. Hart +9
Topological materials confined in one-dimension (1D) can transform computing technologies, such as 1D topological semimetals for nanoscale interconnects and 1D topological supercon…
Interfacial Hot Carrier Collection Controls Plasmonic Chemistry
Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar +3
Harnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photo…
Quantum-mechanical effects in photoluminescence from thin crystalline gold films
Alan R. Bowman, Álvaro Rodríguez Echarri, Fatemeh Kiani +6
Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. Howe…
First-principles molten salt phase diagrams through thermodynamic integration
Tanooj Shah, Kamron Fazel, Jie Lian +3
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate inter…
A fully ab initio approach to inelastic atom-surface scattering
Michelle M. Kelley, Ravishankar Sundararaman, Tomás A. Arias
We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key…
Improving the reliability of machine learned potentials for modeling inhomogenous liquids
Kamron Fazel, Nima Karimitari, Tanooj Shah +2
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological process…
Highly-confined and tunable plasmonics based on two-dimensional solid-state defect lattices
Ali Ghorashi, Nicholas Rivera, Bowen Shi +4
Plasmons, collective excitations of electrons in solids, are associated with strongly confined electromagnetic fields, with wavelengths far below the wavelength of photons in free…
Circular Dichroism of Crystals from First Principles
Christian Multunas, Andrew Grieder, Junqing Xu +2
Chiral crystals show promise for spintronic technologies on account of their high spin selectivity, which has led to significant recent interest in quantitative characterization an…