433 Practical Applications of Computational Chemistry and Molecular Simulation I

Tuesday, November 17, 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
Chair:
Phillip R. Westmoreland Email: prwestmo@ncsu.edu
Co-chairs:
Joseph Golab Email: jgolab@imsa.edu
Jonathan D. Moore Email: jmoore2@dow.com
Martin Sanborn Email: Martin.Sanborn@ineos.com


(433a) High-Throughput Screening of Small-Molecule Libraries in Search of New Antibiotics
Shikha Nangia and Yinghui Dai


(433b) Binding Free Energy Calculation on Human Beta Defensin Type 1 (hBD-1) and Type 3 (hBD-3) on Bacterial Membrane
Rabeta Yeasmin and Liqun Zhang


(433c) Quantum-Based Modeling of Radiation Damage in Siloxane Polymers
Matthew P. Kroonblawd, Nir Goldman, Amitesh Maiti and James Lewicki


(433d) Understanding V2+/V3+ Complexation and Reaction on Glassy Carbon in Acidic Electrolytes from First Principles
Jacob Florian, Harsh Agarwal, Nirala Singh and Bryan R. Goldsmith


(433e) A Molecular Model for Reactive Fouling in Steam-Cracker Separation Trains
Michael Forsuelo, Hao-Wei Pang, Duminda Ranasinghe and William H. Green


(433f) Theoretical Studies on Poisoning of Ni Catalyst in Methane Steam Reforming
Sai Sharath Yadavalli, Michail Stamatakis and Glenn Jones


(433g) Surface Acidity Characterization of Metal-Doped Amorphous Silicates Via Py-FTIR and 15n NMR Simulations
Amy M. Jystad and Marco Caricato


(433h) A DFT Study for the Mechanistic Understanding of Passive NOx Adsorption on Pd/H-BEA Under Dry Condition
Surya Pratap S. Solanki, Michael P. Harold and Lars C. Grabow


(433i) Deposition and Structure of MoO3 Clusters on Anatase TiO2(101)
Nassar Doudin, Gregory Collinge, Pradeep Gurunathan, Roger Rousseau, Vassiliki-Alexandra Glezakou and Zdenek Dohnálek
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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