2020 Virtual AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Chair

Sarupria, S., University of Minnesota, Twin Cities

Co-Chair

Presentations

08:00 AM

(346n) High-Throughput XAFS for Machine-Learning Accelerated Discovery of ALD Ternary Oxides
Solanki, D., Hu, S., Lu, D., Qu, X.
(346j) DFT Insights into Propane Dehydrogenation Mechanisms over Iron Carbide
Wang, P., Senftle, T.
(346ba) Virial Coefficients As a Route from Molecular Models to Accurate Thermodynamic Models
Gokul, N., Schultz, A., Kofke, D.
(346b) Transition-Metal Solvated-Electron Precursors- a Study of the Electronic Structure and Periodic Trends of Early Transition-Metal Ammonia Complexes
Claveau, E., Jackson, B., Miliordos, E.
(346bb) Bayesian Model Selection for Non-Covalent Interactions
Madin, O., Messerly, R. A., Boothroyd, S., Shirts, M.
(346av) Comparing the Performances of an Ionic Liquid-Based Absorption Cycle and an Organic Rankine Cycle for Power Generation from Low-Grade Waste Heat
Hung, F., Xu, J.
(346ax) Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions
Boothroyd, S., Madin, O., Shirts, M.
(346am) Development of Coarse-Grained Models to Capture Specific and Directional Interactions in Macromolecular Materials
Kulshreshtha, A., Jayaraman, A.
(346d) Optical and Electronic Properties of Defective Copper Selenide Predicted from Density Functional Theory
Johnson, K., Ruffley, J., Klan, J., Harper, D.
(346t) Simulation-Guided Tuning of Sequenced Peptoids Towards Achieving Shape-Controlled Au Nanocrystal Growth
Qi, X., Pfaendtner, J.
(346e) Influence of Oxygen Coverage on the Dominant Routes Towards Furanic Oxidation
Agrawal, N., Mark, L., Roman, A., Holewinski, A., Medlin, J., Janik, M.
(346z) Advancing Rational Design of Peptide Self-Assembly at Surfaces
Dasetty, S., Sarupria, S.
(346ah) Towards Predicting Kinetics in Systems of Coupled Reactions with Deep Neural Networks
Komp, E., Valleau, S.
(346aj) Polyatomic Ion Intercalation into Thiophene-Based Oligomers: Thermodynamics and Impacts on Inter-Chain Charge Transfer
Prelesnik, J., Ginger, D. S. Jr., Mundy, C. J., Pfaendtner, J.
(346a) Computational Study of Ground State Organic Chemistry Reactions in the Presence of Toxic and Non-Toxic Solvents
Janulaitis, N., Valleau, S.
(346f) Oxide-Generation Reactions in Lithium-Ion Batteries: A Reaction Coordinate Analysis
Gibson, L. D., Pfaendtner, J.