Learn how to use theory and modeling—such as density functional theory and molecular dynamics—in the interpretation of extended X-ray absorption fine structure/X-ray absorption spectroscopy data
Photo of the Stanford Synchrotron Radiation Lightsource user facility.
The Stanford Synchrotron Radiation Lightsource (SSRL) and the Environmental Molecular Sciences Laboratory (EMSL) user facilities are hosting a half-day workshop titled "Spectroscopy and Modeling for Molecular Insight into Environmental Processes" on January 26, 2021. The focus is to encourage and provide help getting started with the use of theory and modeling—such as density functional theory and molecular dynamics—in the interpretation of extended X-ray absorption fine structure/X-ray absorption spectroscopy data.
This workshop is part of a U.S. Department of Energy, Office of Science, Biological and Environmental Research (BER) program outreach initiative to help BER-funded researchers learn more about SSRL’s X-ray imaging and spectroscopy beamlines. Interested users and research groups are encouraged to participate. Register by clicking here.
X-ray absorption spectroscopy (XAS) is 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 use 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 : Sharon Bone (Chair, SSRL), Amity Andersen (EMSL), Nancy Hess (EMSL), Niri Govind (PNNL), Jocelyn Richardson (SSRL), Ritimukta Sarangi (SSRL)
8:00 – 8:10 AM Introduction
8:10 – 8:40 AM Sharon Bone & Amity Andersen
8:40 – 9:00 AM Niri Govind
9:00 - 9:20 AM Amity Andersen
9:20 – 9:40 AM Jasquelin Peña
9:40 – 10:00 AM Ludmilla Aristilde
10:00 – 10:20 AM Break + Becoming an SSRL User
10:20 – 10:40 AM Graham George
10:40 – 11:00 AM Ravi Kukkadapu
11:00 – 11:20 AM Tamas Varga
11:20 – 11:40 AM Sam Webb
11:40 – 12:00 PM Eugene Ilton
12:00 – 12:10 PM Break
12:10 – 12:30 PM Becoming an EMSL User
12:30 – 1:00 PM Discussion based on survey
1:00 – 2:00 PM Discussion: Combining Spectroscopy and Theory