2019 AIChE Annual Meeting

Session: Spotlights in Thermodynamics and Computational Molecular Science (Invited Talks)

This session of invited talks is intended to highlight a selection of the diverse spectrum of researchers and research directions in thermodynamics and computational molecular sciences, with a particular focus on emerging ideas and leadership within the field.

Chair

M. Scott Shell, University of California Santa Barbara

Co-Chair

Coray Colina, University of Florida

Presentations

12:35 PM

(162a) The Outlook for Physically Informed Machine Learning in Computational Molecular Science
Paulette Clancy

12:55 PM

(162b) Exploiting Electronic Structure and Machine Learning Models for Discovery in Transition Metal Chemistry
Heather Kulik, Jon Paul Janet, Fang Liu, Aditya Nandy, Chenru Duan

01:15 PM

(162c) Thermodynamic and Data-Centric Computational Methods to Guide Nanoparticle Design
Reid Van Lehn, Bradley C. Dallin, Alex K. Chew, Atharva Kelkar

01:35 PM

(162d) Self-Assembly of Complex and Universal Crystal Structures
Julia Dshemuchadse

02:00 PM

(162e) Design of Components and Protocols for Inducing Protective Antibodies Against HIV
Kayla Sprenger, Joy Louveau, Simone Conti, Victor Ovchinnikov, Martin Karplus, Arup K. Chakraborty

02:20 PM

(162f) Toward Engineering the Self-Assembly of Rigid-Soft Multiblock Oligomers
Fernando A. Escobedo

02:40 PM

(162g) Molecular-Scale Experimental and Simulation Synergy to Improve Property Predictions
Michael P. Hoepfner, Rizwanur Rahman, Mahmoud Elmehlawy, Abdur Rahman Shazed