496 Practical Applications of Computational Chemistry and Molecular Simulations II

Thursday, November 19, 2020: 8:00 AM - 9:00 AM
Computational Molecular Science and Engineering Forum (21) (PreRecorded+)

Description:
This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)
Chair:
Phillip R. Westmoreland Email: prwestmo@ncsu.edu
Co-chairs:
Jonathan D. Moore Email: jmoore2@dow.com
Martin Sanborn Email: Martin.Sanborn@ineos.com
Joseph Golab Email: jgolab@imsa.edu


(496a) Determining the Structure of Organic Rosette Nanotubes Using Multi-Scale Molecular Modeling: Ring Stack Vs Helical Tube
Arthur A. Gonzales III, Takeshi Yamazaki and Hicham Fenniri


(496c) Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
Vyshnavi Vennelakanti, Rimsha Mehmood, Helena Qi and Heather J. Kulik


(496d) Solubility Prediction of Organic Molecules Using Atomistic Simulations
Vikram Khanna, Michael F. Doherty and Baron Peters


(496e) Mechanistic Insights into the Enantiotropic Layer Slip Polymorphic Transition in Paracetamol
Richard Hong, Leslie Vogt-Maranto, Eric Chan, Alessandra Mattei, Ahmad Sheikh and Mark E. Tuckerman


(496f) Molecular Dynamics Simulation Based Approach to Study Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
Tibo Duran, Bruna Minatovicz, Hossein Mohammadiarani and Bodhisattwa Chaudhuri


(496g) Optimizing the Solvent for Extreme-Strength Two-Dimensional Polymers
Emily Rankin, Emily Borza, Emil Sandoz-Rosado, Poornima Padmanabhan and Obioma Uche


(496h) Understanding the Specific Conductance of NaCl Solutions in Water at Elevated Temperatures and Pressures
Tae Jun Yoon, Patel A. Lara, Matthew J. Vigil, Katie A. Maerzke, Alp T. Findikoglu and Robert P. Currier


(496j) Near-Infrared-Absorbing Open-Shell Donor-π-Acceptor Metal-Free Conjugated Dyes for Dye-Sensitized Solar Cells
Md Abdus Sabuj and Neeraj Rai


(496k) Molecular Dynamics Study on CO2 Absorption Using Deep Eutectic Solvents
Dhawal Shah and Dina Kussainova
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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