3 citations · 3 across the 4 of their papers we have counts for
9 papers
Convergence Acceleration in Machine Learning Potentials for Atomistic Simulations
Dylan Bayerl, Christopher M. Andolina, Shyam Dwaraknath +1
Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional…
Atomistic mechanisms of binary alloy surface segregation from nanoseconds to seconds using accelerated dynamics
Richard B. Garza, Jiyoung Lee, Mai H. Nguyen +6
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect…
Revisiting Trends in the Exchange Current for Hydrogen Evolution
Timothy T. Yang, Rituja B. Patil, James R. McKone +1
Nørskov and collaborators proposed a simple kinetic model to explain the volcano relation for the hydrogen evolution reaction on transition metal surfaces in such that $ j_0= k_0 f…
Optimization of High Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis
Wissam A. Saidi, Waseem Shadid, Götz Veser
The successful synthesis of high entropy alloy (HEA) nanoparticles, a long-sought goal in materials science, opens a new frontier in materials science with applications across cata…
Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model
David J. Abramovitch, Wissam A. Saidi, Liang Z. Tan
Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI…
Response to Comment on "Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination"
Weibin Chu, Qijing Zheng, Oleg V. Prezhdo +2
Recently we proposed that defect tolerance in the hybrid perovskites is due to their characteristic low-frequency lattice phonon modes that decrease the non-adiabatic coupling and…