699 citations · 1.3k across the 25 of their papers we have counts for
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physics.chem-ph2019★ 2 cited
A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
Edoardo Aprà, Ashish Bhattarai, Eric Baxter +3
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate…
physics.chem-ph2019★ 14 cited
Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory
Yu Zhang, Uwe Bergmann, Robert W. Schoenlein +2
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now bec…