5 papers
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…
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…
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…
Nonlinear reversal of photo-excitation on the attosecond time scale improves ultrafast x-ray diffraction images
Anatoli Ulmer, Phay J. Ho, Bruno Langbehn +28
The advent of isolated and intense sub-femtosecond X-ray pulses enables tracking of quantummechanical motion of electrons in molecules and solids. The combination of X-ray spectros…
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…