Agenda for Workshop: XANES Spectroscopy - Data Collection, Analysis and Simulation
When: Wednesday, October 3rd, 2007
Location: SLAC Kavli Building 51, 3rd Floor Conference Room
Organizers: Serena DeBeer-George (SSRL – debeer@stanford.edu) & Robert Szilagyi (MSU – szilagyi@montana.edu)
Administrative Contact: Jackie Robleto
Wednesday, October 3rd 2007
| 8:00 am | Registration and Refreshments | |
| 9:00 am | Introduction to X-ray Absorption Edge Spectroscopy, Experimental Aspects and Theoretical Approaches: Britt Hedman, SSRL | presentation |
| 10:00 am | Finding a Way from the Organismal to the Atomic Using X-ray Spectroscopy: Pat Frank, SSRL/Stanford University | presentation |
| 10:40 am | Break | |
| 11:00 am | Description of the StoBe DFT Package from an Experimentalists Point of View with Applications to Water: Dennis Nordlund, SSRL | |
| 11:30 am | A Detailed Picture of Water-Metal Bonding Painted with Measured and StoBe-deMon DFT Computed XAS Spectra: Theanne Schiros, SSRL | |
| 12:00 pm | Lunch | |
| 1:00 am | Time-Dependent Density Functional Calculations of XAS Pre-edges: Applications to Ligand and Metal K-edges: Serena DeBeer George, SSRL | presentation |
| 1:30 pm | Pre-edge and Rising-edge Features Analyzed by ab initio and Density Functional Theories: Robert Szilagyi, MSU | presentation |
| 2:00 pm | Quantitative XANES Analysis by the MXAN Code: Applications to Time Resolved Experiments and Metalloproteins: Stefano Della Longa, Università degli Studi dell'Aquila | presentation |
| 2:40 pm | Ab initio Calculations of XANES: John Rehr, U. Washington | presentation |
| 3:20 pm | Break | |
| 3:40 pm | Towards a Unified Theory of X-ray Absorption Spectroscopy? – Frank de Groot, Utrecht U | presentation |
| 4:20 pm | Biogeochemical and Environmental Applications: Satish Myneni, Princeton U | |
| 5:00 pm | Theoretical Modeling of Core Excitation Spectra: Eric Shirley, NIST | presentation |
| 5:40 pm | Panel Discussion |
