Publications
No. of Publications: 70
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Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
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
Physically inspired deep learning of molecular excitations and photoemission spectra
Julia Westermayr, Reinhard J. Maurer, Chemical Science 12, 10755-10764 (2021)