TriMolS 2023 Symposium

Location: Dabney Hall room 124

2620 Yarbrough Dr, Raleigh, NC 27607

 Live Schedule Here

Schedule

9-10 am Early check-in and breakfast (Merve and Kiriko)

10:15 am-12:15 pm Morning talks (Grace O’Neill and Logan Ritter)

10:15-10:30 am Matthew Mostrom

Assessing Many-Body van der Waals Contributions in Model Sorption Environments

10:30-10:45 am Luliia Mandzhieva

Ab initio calculations of chemical shifts and J-couplings

10:45-11:00 am Dr. Kunran Yang

High-throughput screening of phase transition CO2 sorbents: first-principles calculations and experimental validations

11:00-11:15 am Dr. James Weng

Structural characterization of disordered materials

11:15-11:30 am Jacob Williams

Localized orbital scaling correction in materials: Linear-response curvature and unit-cell periodicity

11:30-11:45 am Logan Ritter

Modeling Sorption and Separation in a Dispersion Dominated Environment

11:45-12:00 pm Dr. Jianhang Xu

Simulating electronic excitation induced intra-molecular proton transfer in heterogeneous environments

12:00-12:15 pm Asawari Paragare

Can a single ligand-receptor sensor simultaneously sense multiple environmental variables?

12:15-1:30 pm Keynote speech by Dr. David Mobley
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Introduction by Dr. Adam Hogan and Dr. Brian Space

Improving binding free energy calculations to help guide pharmaceutical drug discovery

1:30-2:45 pm Lunch (Jasmin & Olivz, Adam Hogan)

2:45-3:00 pm “The Ballad of Anees Rahman” by the Space Cadets

3:00-3:45 Afternoon talks  (Grace O’Neill and Logan Ritter)

3:00-3:15 pm Gregory Curtin

Extended 𝜋-conjugated ligands tune excited-state energies of iron(II) polypyridine dyes

3:15-3:30 pm Sabila Pinky

Role of Solvents and Surfactants in Controlling Polyfluorene Emulsion Properties: An Atomistic Approach

3:30-3:45 pm Andrew Cannon

Computational prediction of refractive index for protein-based materials

3:45-4:00pm Poster setup

4:00-6:00 pm Poster session

Parking

NC State does not enforce parking restrictions on weekends, anywhere in yellow is a recommended area to park, the symposium will be held in Dabney hall marked in green.

Dabney Hall floor map