Reinhard J. Maurer
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
2020/03/23 by B. Hourahine, Bálint Aradi, Volker Blüm +36 · 22 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #nanoparticles nucleation surface interactions
- Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions
2019/06/24 by Kristof T. Schütt, Michael Gastegger, Schütt, K. T. +7 · 12 citations
Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Protein Structure and Dynamics
- 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 · 7 citations
#cond-mat.mtrl-sci #physics.chem-ph
- Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations
2021/04/13 by Juhan Matthias Kahk, Georg S. Michelitsch, Kahk, Juhan Matthias +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)
- Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
2024/10/07 by Riley J. Preston, Yaling Ke, Preston, Riley J. +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
- First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
2024/01/04 by Gang Meng, James E. Gardner, Meng, Gang +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
- Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
2024/09/25 by Shayantan Chaudhuri, Chaudhuri, Shayantan, Reinhard J. Maurer +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
- 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