Reinhard J. Maurer

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, Bálint Aradi, Volker Blüm et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

Quantum Dynamic, Engineering, Material Simulation +21

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko et al. · Nature Communications · 2019 · 468 citations · Full text

Roadmap on Machine learning in electronic structure

Heather J. Kulik, Thomas Hammerschmidt, Jonathan Schmidt et al. · Electronic Structure · 2022 · 175 citations · Full text

Artificial Intelligence, Materials Science, Engineering +12

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo‐Cisneros et al. · Progress in Surface Science · 2016 · 155 citations · Full text

Materials Science, Engineering, Surface Chemistry +11

Advances in Density-Functional Calculations for Materials Modeling

Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly et al. · Annual Review of Materials Research · 2019 · 131 citations · Full text

Materials Science, Df Calculations, Molecular Solid +15