6 papers
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…
Roadmap on Attosecond Science
Rocio Borrego Varillas, Pierre Agostini, Fernando Ardana-Lamas +108
Twenty-five years have passed since the first experimental demonstration of attosecond pulses, marking the advent of our ability to resolve and control electron motion in real time…
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…
Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br and IBr
Nivedita Bhat, Yeonsig Nam, Linda Young +2
Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this stu…
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…