485 citations · 1.7k across the 31 of their papers we have counts for
34 papers
Maximum entropy distributions of wavefunctions at thermal equilibrium
Jacob T. Willson, Henrik J. Heelweg, Adam P. Willard
Statistical mechanics reveals that the properties of a macroscopic physical system emerge as an average over an ensemble of statistically independent microscopic subsystems, each o…
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.…
Deriving the Landauer Principle From the Quantum Shannon Entropy
Henrik J. Heelweg, Amro Dodin, Adam P. Willard
We derive an expression for the equilibrium probability distribution of a quantum state in contact with a noisy thermal environment that formally separates contributions from quant…
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…