Simons Center for Computational Physical Chemistry

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Simons Center Postdoctoral Research Symposium

September 6 @ 8:30 am - 6:30 pm

NYU logoThis all-day, in-person event will showcase the work of postdoctoral researchers within the Simons Center and the larger NYU Theoretical Chemistry area.

Click to view Symposium Abstracts  organized alphabetically by presenter.

Note venue change:  All presentations will take place at 5 Washington Place, Room 101, starting at 9:00 AM.  

Click here for a pdf of the Symposium Agenda.

Please Register using the form at the bottom of this page.  Registration is required, although there is no registration fee.

 

Agenda

8:30 am Continental Breakfast 5 Washington Place, Lounge
9:00 am Opening Remarks Zlatko Bačić, Center Director
 
Session I:  Rui Wang, Chair
9:10 am Rhiannon Zarotiadis  
  Ab-initio Quantum Electrodynamics – Lighting the way to Photonic Qubits
9:35 am
Patricia Vindel-Zandbergen
  
  HF trimer: A new full-dimensional potential energy surface and rigorous 12D quantum calculations of vibrational states
10:00 am Stephanie Portillo-Ledesma  
  Exploring chromatin and gene architecture with a nucleosome-resolution mesoscale model
  Muhammad Hasyim
10:25 am Excursions in Polaritonic Chemistry: Relaxation and Reaction Kinetics
10:50 am Lunch Lounge
 
Session II:  Federica Maschietto, Chair
12:10 pm
Mathias Casiulis
  
  Spectral optimization for functional materials
12:35 pm Irén Simkó  
  Water trimer: Intermolecular vibrational states and tunneling splittings from rigorous 12D quantum calculations
1:00 pm Michael Kilgour  
  Multi-Type Point Cloud Autoencoder: A Complete Equivariant Embedding for Molecule Conformation and Pose
1:25 pm Rui Wang
  Computational Topology-Driven Machine Learning Models for Protein-Protein Binding Free Energy and RNA-like Structure Predictions
1:50 pm Break Lounge
 
Session III:  Philipp Hoellmer, Chair
2:05 pm Yuanqing Wang  
  Non-convolutional Graph Neural Networks
2:30 pm Joseph Lawrence  
  Semiclassical instanton theory for reaction rates at all temperatures
2:55 pm Yuchen Wang  
  Debye length effects on FSCV sensitivity of catecholamines
 3:20 pm Federica Maschietto
  Decoding Allosteric Function Through Structural and Environmental Parameters
3:45 pm  Break Lounge
  Session IV:  Rhiannon Zarotiadis, Chair
4:00 pm Michael Chen  
  Machine learning modeling of ab initio potential energy surfaces: enabling high-level PIMD simulations of candidate redox flow battery electrolytes
4:25 pm Xiaolin Pan  
  Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solutions via Siamese Network
4:50 pm Philipp Hoellmer  
  Efficiently Exploring Basins of Attractions to Sample Entropy
5:15 pm Jinggang Lan  
  Dynamics of the charge transfer to solvent process in aqueous iodide
5:40 pm Closing Remarks  Zlatko Bačić, Center Director
6:00 pm Reception Josie Woods Pub, 11 Waverly Pl.

Details

Date:
September 6
Time:
8:30 am - 6:30 pm