485 citations · 1.7k across the 31 of their papers we have counts for
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Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
Yoonjae Park, Adam P. Willard
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap.…
The influence of solvent on surface adsorption and desorption
Ardavan Farahvash, Mayank Agrawal, Adam P. Willard +1
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these pro…
A theory of phonon induced friction on molecular adsorbates
Ardavan Farahvash, Adam P. Willard
In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational moti…
Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
Ardavan Farahvash, Mayank Agarwal, Andrew Peterson +1
The atomic vibrations of a solid surface can play a significant role in the reactions of surface-bound molecules, as well as their adsorption and desorption. Relevant phonon modes…
Water Dynamics around T0 vs. R4 of Hemoglobin from Local Hydrophobicity Analysis
Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard +2
The local hydration around tetrameric Hb in its T and R conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (…
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin
Marco Pezzella, Krystel El Hage, Michiel J. M. Niesen +4
The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found…
Nonequilibrium dynamics of localized and delocalized excitons in colloidal quantum dot solids
Elizabeth M. Y. Lee, William A. Tisdale, Adam P. Willard
Self-assembled quantum dot (QD) solids are a highly tunable class of materials with a wide range of applications in solid-state electronics and optoelectronic devices. In this pers…
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…
A Model of Charge Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects
Chee Kong Lee, Liang Shi, Adam P. Willard
In this letter we explore how the microscopic dynamics of charge transfer (CT) excitons are influenced by the presence of an external magnetic field in disordered molecular semicon…
Water exchange at a hydrated platinum electrode is rare and collective
David T. Limmer, Adam P. Willard, Paul A. Madden +1
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid an…
Can disorder enhance incoherent exciton diffusion?
Elizabeth M. Y. Lee, William A. Tisdale, Adam P. Willard
Recent experiments aimed at probing the dynamics of excitons have revealed that semiconducting films composed of disordered molecular subunits, unlike expectations for their perfec…