Maurer, Reinhard J.

1. Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
   2025/02/21 by Radova, Mariia, Stark, Wojciech G., Allen, Connor S. +2 · 18 citations
   #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
2. Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
   2020/10/11 by Box, Connor L., Zhang, Yaolong, Yin, Rongrong +2 · 4 citations
   #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
3. Roadmap on Advancements of the FHI-aims Software Package
   2025/04/30 by Joseph W. Abbott, Carlos Mera Acosta, Abbott, Joseph W. +405 · 3 voices · 7 citations
   #cond-mat.mtrl-sci #physics.chem-ph
4. 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 · 3 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)
5. Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
   2024/10/07 by Riley J. Preston, Preston, Riley J., Yaling Ke +11 · 7 citations
   Engineering · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Quantum Physics (quant-ph) #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
6. First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
   2024/01/04 by Gang Meng, Meng, Gang, James E. Gardner +7 · 3 citations
   Energy · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #CO2 Reduction Techniques and Catalysts #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Quantum Chemical Studies
7. Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
   2024/09/25 by Shayantan Chaudhuri, Reinhard J. Maurer, Chaudhuri, Shayantan +1 · 4 citations
   Engineering · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electrodeposition and Electroless Coatings #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena
8. Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities
   2023/05/18 by Stark, Wojciech G., Westermayr, Julia, Douglas-Gallardo, Oscar A. +3 · 2 citations
   #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
9. Machine Learning and Data-Driven Methods in Computational Surface and Interface Science
   2025/03/25 by Hörmann, Lukas, Stark, Wojciech G., Maurer, Reinhard J. · 4 citations
   #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
10. Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
    2024/03/22 by Stark, Wojciech G., van der Oord, Cas, Batatia, Ilyes +4 · 1 citation
    #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
11. Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
    2024/08/23 by Box, Connor L., Hertl, Nils, Stark, Wojciech G. +1 · 2 citations
    #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
12. Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centered orbitals
    2021/11/30 by Connor L. Box, Wojciech G. Stark, Box, Connor L. +3 · 1 citation
    Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Superconductivity in MgB2 and Alloys #Surface and Thin Film Phenomena
13. Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
    2025/01/27 by Box, Connor L., Maurer, Reinhard J., Shang, Honghui +4 · 1 citation
    #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
14. Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
    2025/08/20 by Qian, Chen, Vitartas, Valdas, Kermode, James +1 · 3 citations
    #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)