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Agenda

Friday, June 14
Elson S. Floyd Cultural Center


5:30-8:30 pm      Welcome reception and poster session

Saturday, June 15
Todd Hall – Room 276


8:30 am                 Introductory remarks


SESSION 1
8:35 am                 Yao Houndonougbo, Eastern Washington University
Role of Structural Dynamics in the Catalytic Activity of Inosine Triphosphate Pyrophosphatase (ITPA): A Molecular Dynamic Simulation Study

9:00 am                 Ryan Beck, University of Washington
Examination of Magnetism in a CrI3 Two-Dimensional Material

9:25 am                 Shichao Sun, University of Washington
Exploring Magnetic Responses of Heavy Elements 

9:50 am                 Michel Sassi, Pacific Northwest National Laboratory
Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles


10:15 am               Break


SESSION 2

10:30 am               Rebecca Hanscam, Montana State University
[Fe-S] Cluster Nests Of Peptides In Aqueous Solution: Models From Secondary Structure Analysis

10:55 am               Joseph Heindel, University of Washington
The many-body expansion for aqueous systems revisited 

11:20 am               Michael Servis, Washington State University
Community analysis of molecular protrusions at liquid/liquid interfaces 

11:45 am               Zhu Liu, Washington State University
Computational observation of structure and solvation of the octanol-water interface


12:10-1:40 pm       Lunch


SESSION 3
1:40 pm                 Andrew Valentine, University of Washington
Ultrafast Intersystem Crossing from Exact Two-Component TD-DFT: Application to a Platinum Dimer Complex 

2:05 pm                 Joseph Kasper, University of Washington
Natural Transition Orbitals for Complex 2-Component TDDFT 

2:30 pm                 Phillip Lotshaw, University of Oregon
Novel Phenomena in Quantum Thermodynamics: How to make Heat Flow from Cold to Hot 

2:55 pm                 Nicholas Bauman, Pacific Northwest National Laboratory
Downfolding of many-body Hamiltonians using active-space models 

3:20 pm     Break


SESSION 4
3:35 pm                 Hang Hu, University of Washington
A Relativistic Two-Component Multireference Configuration Interaction Method  

4:00 pm                 Pradeep Gurunathan, Pacific Northwest National Laboratory
Prediction of Preferential Ligand-Protein Binding Using Biomolecular Effective Fragment Potential Method

4:25 pm                 Reuben Szabo, Western Washington University
Characterizing screening methods for solar thermal fuel properties of norbornadiene 

4:50 pm                 Eric Beyerle, University of Oregon
Mode-Dependent Kinetic Analysis Of Le4pd Modes For Protein Dynamics Using Markov State Modeling


5:15 pm                 Concluding remarks and award presentation