4 papers · 1 filter
Multi-Task Graph Neural Network Predictions of Auger-Electron and X-ray Photoelectron Spectroscopy
Adam E. A. Fouda, Patrick Phillips, Phay J. Ho
Auger-electron spectroscopy has long accompanied x-ray photoelectron spectroscopy as a second modality to resolve chemical states with overlapping core-electron binding energies. H…
Graph Neural Network Predictions of Carbon 1s Binding Energies with Near-Experimental Accuracy
Adam E. A. Fouda, Joshua Zhou, Rodrigo Ferreira +10
Graph neural networks are promising architectures for fast, accurate and transferable predictions of core-electron binding energies, which depend on the local bond environment. Her…
Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
Adam E. A. Fouda, Bhavnesh Jangid, Eetu Pelimanni +4
Efficiently and accurately computing molecular Auger electron spectra for larger systems is limited by the increasing complexity of the scaling in the number of doubly ionized fina…
Quantum Molecular Charge-Transfer Model for Multi-step Auger-Meitner Decay Cascade Dynamics
Adam E. A. Fouda, Stephen H. Southworth, Phay J. Ho
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering…