Simons Center for Computational Physical Chemistry

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Frontiers in Computational Chemistry: The NYU Simons Center Inaugural Symposium

October 7, 2022 @ 9:00 am - 6:00 pm

NYU logoThe Simons Center for Computational Physical Chemistry at NYU will hold its Inaugural Symposium on Friday, October 7, 9:00 AM – 6:00 PM EDT. The day features talks by leading scholars in the field, networking opportunities, and a Poster Session.

All lecture Sessions will be held in the NYU Center for Genomics and Systems Biology (12 Waverly Place), Room G08.  Our Lunch and Poster Session will be in the Silver Center for Arts and Science (32 Waverly Place) in its adjoining Silverstein and Hemmerdinger Halls. 

Registration is now closed.

Our schedule:

Time (EDT) Event Presenter
8:30 Arrival –
Genomics Center, Room G08		  
     
 9:00 Welcoming Remarks Zlatko Bacic, Director, Simons Center
Andrew Hamilton, President, New York University
Antonio Merlo, Dean of the Faculty of Arts and Science
Gregory Gabadadze, Divisional Dean for Science
     
 9:25 Session I Chair:  Zlatko Bacic
    Arieh Warshel, University of Southern California
    Multiscale Simulations in Biology
 10:05   Sharon Hammes-Schiffer, Yale University
    Proton-Coupled Electron Transfer in Catalysis and Energy Conversion
10:45 Break –
Genomics Center Lobby		  
     
11:15 Session II Chair:  Tamar Schlick, Assoc. Director, Simons Center
    Kenneth Dill, SUNY at Stony Brook
    Darwinian evolution as a dynamical principle. What drives it? What started it?
11:55   Ivet Bahar, University of Pittsburgh
    Network Models in Structural Biology: Functional Impact of Contact Topology at Multiple Scale, from Proteins to Chromosomes
12:35  
Martin Head-Gordon, UC Berkeley
   
Density functional theory for simulating core spectroscopy: Problems, solutions and applications.
 1:15 Lunch & Poster Session –
Silverstein & Hemmerdinger Halls
Silver Center		  
     
2:30 Return to Genomics Center  
 2:45 Session III Chair:  Yingkai Zhang
    Laura Gagliardi, University of Chicago
    Engineering Metal-Organic Framework Functionalities for Water Harvesting and Catalysis
 3:25   Victor Batista, Yale University
    Tensor trains for quantum dynamics and quantum optimization
 4:05 Break – 
Genomics Center Lobby		  
     
 4:25 Session IV Chair: Mark Tuckerman
    Valeria Molinero, University of Utah
    Electrochemically Generated Nanobubbles
 5:05   Glen Hocky, New York University
    Clustering and learning reaction coordinates directly using atomic positions
 5:30   Stefano Martiniani, New York University
    Play. Pause. Rewind. Model-free measurement of local entropy production and extractable work in active matter
     
 5:55 Concluding Remarks Zlatko Bacic, New York University
     

 

Details

Date:
October 7, 2022
Time:
9:00 am - 6:00 pm