Reuter, Karsten
- A foundation model for atomistic materials chemistry
2023/12/29 by Ilyes Batatia, Batatia, Ilyes, Philipp Benner +182 · 5 voices · 184 citations
Decision Sciences · Materials Science · Physics and Astronomy · #physics.chem-ph #cond-mat.mtrl-sci
- Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
2020/01/24 by Stuke, Annika, Kunkel, Christian, Golze, Dorothea +5 · 12 citations
#Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
- Implicit Solvation Methods for Catalysis at Electrified Interfaces
2021/08/05 by Stefan Ringe, Nicolas G. Hörmann, Ringe, Stefan +5 · 12 citations
Chemistry · Energy · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electrocatalysts for Energy Conversion #Electrochemical Analysis and Applications #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies
- Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations
2021/04/13 by Juhan Matthias Kahk, Kahk, Juhan Matthias, Georg S. Michelitsch +7 · 5 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci)
- wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
2023/06/20 by Gelžinytė, Elena, Wengert, Simon, Stenczel, Tamás K. +4 · 6 citations
#Computational Physics (physics.comp-ph) #FOS: Physical sciences
- Roadmap on Advancements of the FHI-aims Software Package
2025/04/30 by Joseph W. Abbott, Abbott, Joseph W., Carlos Mera Acosta +405 · 3 voices · 10 citations
Physics and Astronomy · #cond-mat.mtrl-sci #physics.chem-ph
- A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified Interfaces
2023/07/19 by Simeon D. Beinlich, Beinlich, Simeon D., Georg Kastlunger +5 · 1 citation
Chemistry · Engineering · Materials Science · #Chemical Physics (physics.chem-ph) #Conducting polymers and applications #Electrochemical Analysis and Applications #FOS: Physical sciences #Molecular Junctions and Nanostructures
- Converging Divergent Paths: Constant Charge vs. Constant Potential Energetics in Computational Electrochemistry
2023/12/01 by Nicolas G. Hörmann, Hörmann, Nicolas G., Simeon D. Beinlich +3 · 1 citation
Chemistry · Energy · Materials Science · #Chemical Physics (physics.chem-ph) #Conducting polymers and applications #Electrocatalysts for Energy Conversion #Electrochemical Analysis and Applications #FOS: Physical sciences
- Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
2025/05/26 by Nicolas Bergmann, Bergmann, Nicolas, Nicéphore Bonnet +7 · 1 voice · 2 citations
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
- Piece-wise Multipole-expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes
2021/08/26 by Jakob Filser, Filser, Jakob, Karsten Reuter +3 · 1 citation
Biochemistry, Genetics and Molecular Biology · Engineering · #Chemical Physics (physics.chem-ph) #DNA and Nucleic Acid Chemistry #Electrowetting and Microfluidic Technologies #FOS: Physical sciences #Microwave and Dielectric Measurement Techniques