485 citations · 1.7k across the 31 of their papers we have counts for
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Three-body Hydrogen Bond Defects Contribute Significantly to the Dielectric Properties of the Liquid Water-Vapor Interface
Sucheol Shin, Adam P. Willard
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties o…
Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules
Sucheol Shin, Adam P. Willard
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this…
The Enhancement of Interfacial Exciton Dissociation by Energetic Disorder is a Nonequilibrium Effect
Liang Shi, Chee Kong Lee, Adam P. Willard
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppo…
Exciton Trapping Is Responsible for the Long Apparent Lifetime in Acid-Treated MoS2
Aaron J. Goodman, Adam P. Willard, William A. Tisdale
Here, we show that deep trapped "dark" exciton states are responsible for the surprisingly long lifetime of band-edge photoluminescence in acid-treated single-layer MoS2. Temperatu…
Including surface ligand effects in continuum elastic models of nanocrystal vibrations
Elizabeth M. Y. Lee, A. Jolene Mork, Adam P. Willard +1
The measured low frequency vibrational energies of some quantum dots (QDs) deviate from the predictions of traditional elastic continuum models. Recent experiments have revealed th…
Microscopic dynamics of charge separation at the aqueous electrochemical interface
John A. Kattirtzi, David T. Limmer, Adam P. Willard
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have…