X-ray absorption spectroscopy (XAS) has become an essential tool for scientists investigating the fate of contaminants and nutrients in soils, sediments, surface waters and marine settings by providing information on the chemical form of these elements. Classical and ab initio molecular modeling, when combined with XAS, enables identification of chemical species in heterogeneous settings and opens the pathway to identify mechanisms by which contaminants and nutrients are transformed in solution and at natural interfaces. This workshop brings together scientists to discuss how the environmental community can utilize combined spectroscopy and computational analysis to enhance our understanding of key biogeochemical processes that control the speciation, distribution and fate of contaminants and nutrients.

Organizers:

Riti Sarangi

Sharon Bone

Jocelyn Richardson

Agenda:

8:00-8:20 Riti Sarangi (SLAC) - Combining DFT and X-ray Spectroscopy for Deeper Insights from Biological and Environmental Systems 

8:20-8:50 Pieter Glatzel (ESRF) - Photon-in/photon-out spectroscopy: experiment and theory

8:50-9:20 Stosh Kozimor(LANL) - Evaluating covalency for plutonium and other f elements

9:20-9:30 Break

9:30-10:00 Robert Szilagyi (Montana State University) - A Paradigm Shift in Fe-S Chemistry Monitored by X-ray Spectroscopy and Electronic Structure Calculations

10:00-10:15 Meiyuan Guo (SLAC) - Restricted active space simulations of X-ray spectra of transition metal complexes

10:15-10:30 Peter Eckert (ORNL) - Computational and Spectroscopic Characterization of Mercury Complexation by Methanobactins from Methylocystis SB2

10:30-10:45 Eugene Ilton (PNNL)  - Resolving configurational disorder for impurities and dopants

10:45-11:05 Sharon Bone (SLAC) - Environmental Applications of Advanced Spectroscopy Techniques

11:05-11:15 Break

11:15-12:00 Discussion