203 citations · 1.6k across the 43 of their papers we have counts for
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The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra
Benedikt Klein, Samuel J. Hall, Reinhard J. Maurer
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of mate…
Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
Connor L. Box, Yaolong Zhang, Rongrong Yin +2
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal…
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
M. Gastegger, A. McSloy, M. Luya +2
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be d…