2020 Virtual AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulations II

Chair

Westmoreland, P. R., North Carolina State University

Co-Chairs

Golab, J., Illinois Mathematics and Science Academy

Presentations

08:00 AM

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

08:15 AM

(496c) Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
Mehmood, R., Qi, H., Kulik, H., Vennelakanti, V.

08:30 AM

(496d) Solubility Prediction of Organic Molecules Using Atomistic Simulations
Khanna, V., Doherty, M. F., Peters, B.

08:45 AM

(496e) Mechanistic Insights into the Enantiotropic Layer Slip Polymorphic Transition in Paracetamol
Hong, R., Vogt-Maranto, L., Chan, E., Mattei, A., Sheikh, A., Tuckerman, M. E.

09:00 AM

(496f) Molecular Dynamics Simulation Based Approach to Study Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
Duran, T., Minatovicz, B., Mohammadiarani, H., Chaudhuri, B.

09:15 AM

(496g) Optimizing the Solvent for Extreme-Strength Two-Dimensional Polymers
Uche, O., Padmanabhan, P., Sandoz-Rosado, E., Rankin, E., Borza, E.

09:30 AM

(496h) Understanding the Specific Conductance of NaCl Solutions in Water at Elevated Temperatures and Pressures
Lara, P. A., Yoon, T. J., Vigil, M. J., Maerzke, K. A., Findikoglu, A. T., Currier, R. P.

09:45 AM

(496j) Near-Infrared-Absorbing Open-Shell Donor-?-Acceptor Metal-Free Conjugated Dyes for Dye-Sensitized Solar Cells
Sabuj, M. A., Rai, N.