290 citations · 979 across the 24 of their papers we have counts for
26 papers
Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force Metric
Barbara Sumić, Ria Vasdev, Sudheesh Kumar Ethirajan +8
Accurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force e…
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…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Understanding atom probe's analytical performance for iron oxides using correlation histograms and ab initio calculations
Se-Ho Kim, Shalini Bhatt, Daniel K. Schreiber +4
Field evaporation from ionic or covalently bonded materials often leads to the emission of molecular ions. The metastability of these molecular ions, particularly under the influen…
A machine learning framework for quantifying chemical segregation and microstructural features in atom probe tomography data
Alaukik Saxena, Nikita Polin, Navyanth Kusampudi +7
Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the q…