Thursday, May 19, 2022

5:00 p.m. - 6:00 p.m. Registration and informational reception Molecular Sciences and Engineering Building
6:00 p.m. - 7:30 p.m. Poster session 1 Molecular Sciences and Engineering Building

 

Friday, May 20, 2022

8:00 a.m. - 9:00 a.m. Breakfast and registration Academy of Medicine
9:00 a.m. - 12:00 p.m. Morning Session
Chair: Greg Tschumper		 Academy of Medicine
9:00 a.m. - 9:15 a.m. David Sherrill
Georgia Tech		 Welcome and reflections on a half-century of SETCA meetings
9:15 a.m. - 9:45 a.m. Rodney Bartlett
University of Florida		 Three methods for 'dark' doubly excited states in the Equation-of-Motion Coupled-Cluster theory
9:45 a.m. - 10:15 a.m. Sharani Roy
University of Tennessee		 Bridging the pressure gap in theoretical models of gas-solid adsorption
10:15 a.m. - 10:30 a.m. Coffee break  
10:30 a.m. - 11:00 a.m. Daniel Nascimento
University of Memphis		 Perturbative density-functional-based approaches for simulating resonant-inelastic x-ray scattering maps in transition-metal complexes
11:00 a.m. - 11:30 a.m. Raphael Ribeiro
Emory University		 Excited-state energy transport under strong light-matter interactions
11:30 a.m. - 12:00 p.m. Ting Ge
University of South Carolina		 Molecular modeling of ring polymer mechanics - Expanding applicability of topological polymer chemistry
12:00 p.m. - 1:30 p.m. Lunch On your own
1:30 p.m. - 4:15 p.m. Afternoon Session
Chair: Francesco Evangelista		 Academy of Medicine
1:30 p.m. - 2:00 p.m. Edward Valeev
Virginia Tech		 Computing optimal real-space orbitals for correlated methods
2:00 p.m. - 2:30 p.m. Yosuke Kanai
University of North Carolina at Chapel Hill		 Real-time TDDFT study of nonadiabatic Thouless pumping of electrons
2:30 p.m. - 2:45 p.m. Coffee break  
2:45 p.m. - 3:15 p.m. Kade Head-Marsden
Washington University in St. Louis		 Quantum algorithms for the non-unitary time evolution of quantum systems
3:15 p.m. - 3:35 p.m. Eugene DePrince
Florida State University		 Ab initio cavity quantum electrodynamics
3:35 p.m. - 3:55 p.m. Fang Liu
Emory University		 Machine learning aided quantum chemical discovery in realistic environments
3:55 p.m. - 4:15 p.m. Nathan DeYonker
University of Memphis		 Residue interaction networks and the cheminformatics of atomic-level enzyme models
4:30 p.m. - 6:00 p.m. Poster Session 2 Marcus Nanotechnology Building
6:30 p.m. - 8:00 p.m. Banquet Academy of Medicine

 

Saturday, May 21, 2022

8:30 a.m. - 9:00 a.m. Breakfast Academy of Medicine
9:00 a.m. - 11:55 a.m. Morning Session
Chair: TBD		 Academy of Medicine
9:00 a.m. - 9:30 a.m. Samer Gozem
Georgia State University		 Spectroscopy in the condensed phase: Connecting theory and experiments
9:30 a.m. - 10:00 a.m. Valerie Vaissier Welborn
Virginia Tech		 Coupling of electrostatic preorganization and structural dynamics in enzymes: insights from electric field calculations
10:00 a.m. - 10:30 a.m. Mary Van Vleet
Spelman College		 Systematically improvable first-principles force fields: Case studies on water and benzene
10:30 a.m. - 10:45 a.m. Coffee break  
10:45 a.m. - 11:15 a.m. Lyudmila Slipchenko
Purdue University		 Modeling excitation energy transfer in photosynthesis with polarizable QM/MM
11:15 a.m. - 11:35 a.m. James Baird
University of Alabama at Huntsville		 Analytic solution to a previously unintegrable rate law governing autocatalysis and epidemiology
11:35 a.m. - 11:55 a.m. Victor Fung
Oak Ridge National Laboratory		 Atomic structure generation from structural fingerprints
11:55 a.m. - 12:00 p.m. Business meeting to select upcoming SETCA sites