No. of Publications: 70
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Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
Shayanthan Chaudhuri, Samuel J. Hall, Benedikt P. Klein, Marc Walker, Andrew J. Logsdail, Julie V. Macpherson, Reinhard J. Maurer, Communications Materials 3, 6 (2022)
"Here, we determine the oxygenation state of the (110) surface using a combination of density functional theory calculations and X-ray photoelectron spectroscopy experiments. We report the fabrication of the highest-quality (100)-oriented diamond crystal surface to date. We further propose a mechanism for the formation of the hybrid carbonyl-ether phase and rationalize its high stability. "
Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations
Core Electron Binding Energies in Solids from Periodic All-Electron Delta-Self-Consistent-Field Calculations
J. Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer, Karsten Reuter, Johannes Lischner, J. Phys. Chem. Lett. 12, 9353-9359 (2021)
"We present an approach to calculate accurate core electron binding energies of a variety of materials based on Delta-self-consistent-field calculations that are referenced to the valence band maximum. We further show that the resulting simulations provide excellent agreement with experimental X-ray photoemission spectroscopy data."
Physically inspired deep learning of molecular excitations and photoemission spectra
Julia Westermayr, Reinhard J. Maurer, Chemical Science 12, 10755-10764 (2021)