22 citations · 75 across the 13 of their papers we have counts for
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User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
Samuel Mattoso, Jing Yang, Florian Deißenbeck +5
Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of m…
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
Zhenyu Wang, Mira Todorova, Christoph Freysoldt +1
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer…
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
Jing Yang, Bingxin Li, Samuel Mattoso +3
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial c…