Search Results - "Willard, Adam"

Instantaneous Liquid Interfaces by Willard, Adam P, Chandler, David

“…We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse-grained density field is…”
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A theory of phonon-induced friction on molecular adsorbates by Farahvash, Ardavan, Willard, Adam P

“…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…”
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Photoswitching topology in polymer networks with metal–organic cages as crosslinks by Gu, Yuwei, Alt, Eric A., Wang, Heng, Li, Xiaopeng, Willard, Adam P., Johnson, Jeremiah A.

“…Polymer networks can have a range of desirable properties such as mechanical strength, wide compositional diversity between different materials, permanent…”
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Water’s Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface–Water Interactions by Shin, Sucheol, Willard, Adam P

“…The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we…”
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Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic by Limmer, David T., Willard, Adam P., Madden, Paul, Chandler, David

“…We have applied molecular dynamics and methods of importance sampling to study structure and dynamics of liquid water in contact with metal surfaces. The…”
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Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces by Shin, Sucheol, Willard, Adam P.

“…The hydration shells of proteins mediate interactions, such as small molecule binding, that are vital to their biological function or in some cases their…”
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Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation by Dwelle, Kaitlyn A, Willard, Adam P

“…In this manuscript, we present a model for simulating active electrochemical systems using a classical molecular dynamics framework. We describe a…”
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Bayesian data analysis reveals no preference for cardinal Tafel slopes in CO2 reduction electrocatalysis by Limaye, Aditya M., Zeng, Joy S., Willard, Adam P., Manthiram, Karthish

“…The Tafel slope is a key parameter often quoted to characterize the efficacy of an electrochemical catalyst. In this paper, we develop a Bayesian data analysis…”
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Characterizing Hydration Properties Based on the Orientational Structure of Interfacial Water Molecules by Shin, Sucheol, Willard, Adam P

“…In this work, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic…”
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Nonequilibrium Work Relations and Response Theories in Ensemble Quantum Systems by Dodin, Amro, Willard, Adam P.

“…We develop a nonequilibrium response theory for macroscopic quantum systems that separates the contributions of ensemble heterogeneity and intrinsic quantum…”
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Modeling Interfacial Electron Transfer in the Double Layer: The Interplay between Electrode Coupling and Electrostatic Driving by Limaye, Aditya M, Willard, Adam P

“…In this manuscript, we present a theoretical model for studying the population dynamics of electrochemical systems within the region of the electrical double…”
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Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics by Jailaubekov, Askat E., Willard, Adam P., Tritsch, John R., Chan, Wai-Lun, Sai, Na, Gearba, Raluca, Kaake, Loren G., Williams, Kenrick J., Leung, Kevin, Rossky, Peter J., Zhu, X-Y.

“…Photocurrent generation in organic photovoltaics (OPVs) relies on the dissociation of excitons into free electrons and holes at donor/acceptor…”
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Representing the Molecular Signatures of Disordered Molecular Semiconductors in Size-Extendable Models of Exciton Dynamics by Lee, Chee Kong, Willard, Adam P

“…This manuscript presents an approach to developing size-extendable phenomenological site-based models for simulating exciton dynamics in disordered organic…”
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Highly branched and loop-rich gels via formation of metal–organic cages linked by polymers by Zhukhovitskiy, Aleksandr V., Zhong, Mingjiang, Keeler, Eric G., Michaelis, Vladimir K., Sun, Jessie E. P., Hore, Michael J. A., Pochan, Darrin J., Griffin, Robert G., Willard, Adam P., Johnson, Jeremiah A.

“…Gels formed via metal–ligand coordination typically have very low branch functionality, f , as they consist of ∼2–3 polymer chains linked to single metal ions…”
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Modeling Surface Vibrations and Their Role in Molecular Adsorption: A Generalized Langevin Approach by Farahvash, Ardavan, Agrawal, Mayank, Peterson, Andrew A., Willard, Adam P.

“…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…”
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Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems by Dodin, Amro, Provazza, Justin, Coker, David F, Willard, Adam P

“…The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of…”
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Three-Body Hydrogen Bond Defects Contribute Significantly to the Dielectric Properties of the Liquid Water–Vapor Interface by Shin, Sucheol, Willard, Adam P

“…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…”
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Water Dynamics Around Proteins: T- and R‑States of Hemoglobin and Melittin by Pezzella, Marco, El Hage, Krystel, Niesen, Michiel J. M, Shin, Sucheol, Willard, Adam P, Meuwly, Markus, Karplus, Martin

“…The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin (Hb) and dimeric melittin. For the T0 to R0…”
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Microscopic dynamics of charge separation at the aqueous electrochemical interface by Kattirtzi, John A., Limmer, David T., Willard, Adam P.

“…We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid…”
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Second-Harmonic Generation Provides Insight into the Screening Response of the Liquid Water Interface by Ray, Kamal K., Limaye, Aditya, Ng, Ka Chon, Saha, Ankur, Shin, Sucheol, Biswas, Biswajit, Gaigeot, Marie-Pierre, Pezzotti, Simone, Willard, Adam P., Allen, Heather C.

“…We use second-harmonic generation (SHG), molecular dynamics simulation, and theoretical modeling to study the response of the neat liquid water–air interface…”
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