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Deadline for abstract submission: April 28th

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Will you be attending the free python workshop?


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Three hotels are available on/near USC's campus:

  • Courtyard by Marriott Columbia Downtown at USC, 630 Assembly Street, Columbia, SC 29201.
    Negotiated rate: $149 per night plus $10 per night parking. LINK
  • Graduate Columbia, 619 Pendleton St, Columbia, SC 29201. Phone: 1-803-779-779
    Negotiated rate: $139 per night LINK
  • Hilton Columbia Center, 924 Senate St, Columbia, SC 29201. Phone: 1-803-744-7800 (WEB)

Parking on/near USC's campus:

The conference will be held at two different buildings on the UofSC campus:
Jones Physical Science Center (MAP)
Science and Technology Building (STB) (MAP)
These buildings are situated across Main Street from each other. Note you can enter the Jones Physical Science Center from Main Street.
You can find a map of the university here: MAP
  • Paid parking is available near both buildings on Greene Street (north of Jones) and Devine Street (south of STB).
  • Additional paid metered parking can be found on College Street and Sumter Street, between College. These meters use the passport app.
  • There are also several paid parking garages available on campus such as HERE and HERE.
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Registration Fee

The registration fee for SETCA 2023 is set at $80. You have the option to pay this fee through the USC Campus Service website ahead of time (HERE) or in person when registering on-site.

MoISSI will be hosting a complimentary Python Data and Scripting Workshop (including lunch) on Thursday, May 11th (AGENDA). Attendance at this workshop does not require attending the conference or payment of the conference registration fees. To help us determine the number of attendees, kindly complete the abstract submission form on the website, leaving the abstract blank and specifying that you will be participating in the tutorial.

pic_usc
Southeastern Theoretical
Chemistry Association
2023 Meeting

We are pleased to announce that the 51st Southeast Theoretical Chemistry Association (SETCA) meeting will now be held at the University of South Carolina, Columbia, SC from May 11-13 of 2023. These SETCA conferences have been held annually since 1970. SETCA is a loose organization of theoretical and computational chemists from across the Southeastern United States. Since its inception in 1970 by Prof. Bruno Linder of Florida State University, its primary function has been an annual conference to give faculty, students, and postdoctoral researchers an opportunity to present their most recent research results. The SETCA 2023 meeting will begin with a Python workshop on Thrusday for undergraduates, and will run through noon on Saturday. We are looking forward to a vibrant mix of invited and contributed talks, poster presentations and scientific discussions.

Thursday, May 11, 2023

10:00 am - 5:30 pm

Free MoISSI python workshop (lunch provided) Click here for the schedule: AGENDA

Science and Technology Building (MAP)

Friday, May 12, 2023

8:00 am - 9:00 am

Arrival and on-site registration

Jones Physical Sciences Center (MAP)

List of talks can be found here: TALKS

9:00 am - 12:00 pm

Morning Session

Jones Physical Sciences Center (MAP)

9:00 am - 9:10 am

Introduction and welcome by the organizers

Vitaly Rassolov, Ting Ge, and Chris Sutton

9:10 am - 9:50 am

Machine Learning for Quantum Chemistry

Adrian E. Roitberg (UF)

9:50 am - 10:20 am

Persistent Homology as a Tool for Chemical Machine Learning: A Story of Birth and Death

Konstantinos Vogiatzis (UT)

10:20 am - 10:30 am

Coffee break

10:30 am - 11:00 am

High throughput atomistic modeling in industry: Merits and challenges

Alexandr Fonari (Schrodinger)

11:00 am - 11:30 am

Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent

Jacek Jakowski (ORNL)

11:30 am - 12:10 pm

Potential Energy Surface as a Tool for Understanding Dynamical Behavior of Molecules

Elena Jakubikova (NC State)

12:10 pm - 2:00 pm

Lunch and Poster Session I (POSTERS)

Science and Technology Building (MAP)

2:00 pm - 6:00 pm

Afternoon Session

Jones Physical Sciences Center

2:00 pm - 2:20 pm

Factorized Electron-Nuclear Dynamics with an Effective Complex Potential

Julian Stetzler (USC)

2:20 pm - 2:40 pm

Electronic structure calculations of the reaction of the methylidyne radical CH with vinylacetylene H2CCHCCH

Galiya Galimova (FIU)

2:40 pm - 2:50 pm

Coffee Break

2:50 pm - 3:20 pm

On the Collective Behaviors of Oligomers: Implications for Copolymer Sequences

Kateri H. DuBay (UVa)

3:20 pm - 3:40 pm

Chromatin organization and compaction regulated by active loop extrusion

Brian Chan (Duke)

3:40 pm - 4:10 pm

Design of Soft Materials: Where Theory, Simulations and Experiments Meet

Andrey Dobrynin (UNC)

4:10 pm - 4:30 pm

Prediction of Stable Triangular Lattice Magnetic Skyrmion Textures in Ferromagnetic MnSi

Adolph Beyerlein (Clemson)

4:30 pm - 5:00 pm

Theoretical investigation of the electronic structure for superconducting infinite-layer nickelates

Chunjing Jia (UF)

5:00 pm - 5:30 pm

DNA-scaffolded synthetic enzymes for tunable high performance catalysis

Valerie Welborn (VT)

5:30 pm - 5:50 pm

Exploring the Topology of Electron Correlation with Graph Neural Networks

Grier M. Jones (UT)

6:00 pm - 7:00 pm

Reception

Science and Technology Building

7:00 pm

Poster Session II (POSTERS)

Science and Technology Building

Saturday, May 13, 2023

9:00 am - 12:00 pm

Morning Session

Jones Physical Sciences Center

9:00 am - 9:40 am

Reduced-Scaling Coupled Cluster Theory in the Frequency and Time Domains

T. Daniel Crawford (VT)

9:40 am - 10:10 am

Loop Dynamics and Catalysis in Protein Tyrosine Phosphatases

Caroline Lynn Kamerlin (GT)

10:10 am - 10:30 am

Exploring Exact Solutions of the Schrodinger Equation for a Three-Body System

Shengli Zou (UCF)

10:30 am - 10:40 am

Coffee break

10:40 am - 11:00 am

Performance Analysis of Diverse Coulomb and Exchange Matrix Algorithms

David Poole (GT)

11:00 am - 11:20 am

Propagation of Maximally-Localized Wannier Functions in RT-TDDFT

Chris Shepard (UNC)

11:20 am - 11:40 am

Computational Approach to Crystal Engineering of Acentric Organic Materials

A. E. Masunov (UCF)

11:40 am

Closing remarks

Vitaly Rassolov, Ting Ge, and Chris Sutton

End of conference

12:15 pm - 12:30 pm

Business meeting to select future sites of SETCA