Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water
The connection between specific spectrum features in the water X-ray absorption (XAS) and X-ray emission (XES) spectra and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics
2018
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| Online Access: | http://eprints.nottingham.ac.uk/50560/ http://eprints.nottingham.ac.uk/50560/ http://eprints.nottingham.ac.uk/50560/ http://eprints.nottingham.ac.uk/50560/1/final-submitted.pdf |