Workshop Summary:  This workshop is on the application of quantum chemical methods to x-ray absorption and  x-ray emission spectroscopy methods. Specifically, the workshop we will focus on the application of DFT and TD-DFT methods to the spectral regions that are rich in electronic transitions to glean information on the bonding and other molecular level details of the systems under investigation. This two-part workshop will be focused on scientific presentations from various research areas (~50% of the workshop) and a hands-on demonstration of the quantum chemical package ORCA, combined with the post-processing tool MOAnalyzer (~50% of the workshop, taught by Prof. Mario Delgado Jaime) that can be used to quantitatively interpret spectral transitions and obtain molecular level understanding of spectral differences.

Participants are strongly encouraged to download and install the MATLAB version of the MOanalyzer package prior to the workshop, https://sourceforge.net/projects/moanalyzer/

See installation instructions:  https://drive.google.com/file/d/1h4Pa_tz3pCuw0dxjbeBz1_dzEEwdAJDK/view?usp=sharing

This is primarily an in-person workshop, but some talks will be available remotely (522119):  https://stanford.zoom.us/j/96452998074?pwd=UXMySkRCcXhocVlLcEJ5emQvNFJxdz09

LOCATION: SLAC Building 40, Sycamore Conference Room 

Organizers: Thomas Kroll, Stanford/SLAC/SSRL; Riti Sarangi, Stanford/SLAC/SSRL; Macon Abernathy, Stanford/SLAC/SSRL;
Arun Asundi, Stanford/SLAC/SSRL; Mario Delgado-Jaime, University of Guadalajara

Scientific Program: 

8:00 - 8:25   Thomas Kroll, "X-ray spectroscopy at SSRL"

8:25 - 8:50   Augustin Braun, "Time-dependent density functional theory for metal K-pre-edges: benefits and limits"

8:50 - 9:15   Arun Asundi, "Structure and Bonding in Dicobalt Complexes"

9:15 - 9:40   Macon Abernathy, "Applying spectroscopy and theory to understand a biological Zinc-mediated Fe(III) spin-transition"

9:40 - 10:00  Break

MOanalyzer tutorial:

10:00 - 10:30 Mario Delgado, "Introduction to MOanalyzer"

10:30 - 11:00 Mario Delgado, "Practical example, part 1”

11:00 - 11:10 Break

11:10 - 12:00 Mario Delgado, "Practical example, part 2"

12:00 pm  Lunch Break (registered attendees can pick up lunch at the SLAC SUSB Building 053)