Skip to main content Skip to navigation

Publications

No. of Publications: 66

See also Google Scholar


Select tags to filter on

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)

"In this work, we present a deep neural network that predicts charged quasiparticle excitations for large and complex organic molecules with a rich elemental diversity and a size well out of reach of accurate many body perturbation theory calculations."