2021 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation II

Chair

Co-Chairs

Andrea Browning, Schrodinger, Inc.
Steven G. Arturo, The Dow Chemical Company
Phillip Westmoreland, North Carolina State University

Presentations

12:30 PM

(501a) Determining Optimal Solvents for High-Throughput Processing of Extreme-Strength Covalent Organic Frameworks
Emily Rankin, Emily Borza, Emil Sandoz-Rosado, Poornima Padmanabhan, Obioma Uche

01:10 PM

(501c) Computational Modeling of Aluminum Covetics for Improving Manufacturing Yields
Devyesh Rana, Steven Lustig

01:30 PM

(501d) Molecular Aspects of Temperature Swing Solvent Extraction for Brine Desalination Using Imidazole-Based Solvents.
Gabriel Barbosa, C. Heath Turner, Jason Bara, Steven Weinman

02:00 PM

(501f) Brownian Bridge Method for Studying Rare Events – an Approximation Scheme
Shiyan Wang, Anirudh Venkatesh, Pelin Su Bulutoglu, Doraiswami Ramkrishna, Vivek Narsimhan

02:30 PM

(501h) Development of Two Sequential Kmc Models to Describe Ligand Exchange and Charge Transport for CsPbBr3 Quantum Dots with Improved Stability and Charge Carrier Mobility
Niranjan Sitapure, Jiwon Roh, Sang Hwan Son, Junghwan Kim, Hyungtae Cho, Il Moon, Joseph Kwon

02:45 PM

(501i) Mechanism of Inorganic Phosphate Release Reaction in Actin Subunits
Gregory A. Voth, Sriramvignesh Mani