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

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

Chair(s)

Sarupria, S., University of Minnesota, Twin Cities

Co-chair(s)

CoMSEF Poster session

Presentations

8:00 AM
(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal?Organic Frameworks
8:00 AM
(346am) Development of Coarse-Grained Models to Capture Specific and Directional Interactions in Macromolecular Materials
8:00 AM
(346az) Utilizing Parallel Biasing Methods to Understand Host-Guest Systems
8:00 AM
(346br) Investigating the Correlated Dynamics of Aqueous Solutions through Van Hove Functions: Insights from Molecular Simulation
8:00 AM
(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.
8:00 AM
(346f) Oxide-Generation Reactions in Lithium-Ion Batteries: A Reaction Coordinate Analysis
8:00 AM
(346bo) Prediction of Structure and Charge Transport in Itic-Derived Electron Acceptors for Plastic Solar Cells
8:00 AM
(346ar) Evaluating the Adsorption Landscape for Polymers of Intrinsic Microporosity
8:00 AM
(346ax) Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions
8:00 AM
(346bt) Utilizing Molecular Dynamics Simulations to Predict the Modulation of Interfacial Hydrophobicity By Chemical and Physical Properties
8:00 AM
(346ad) Monomer-Based Kinetic Monte Carlo Simulation for Multifunctional Polymerization
8:00 AM
(346q) Discovery of Self-Assembling ?-Conjugated Peptides By Active Learning-Directed Coarse-Grained Molecular Simulation
8:00 AM
(346aa) Transition Path Sampling Simulations of Base Flipping in RNA
8:00 AM
(346bf) Combining Strategic Training Data Selection and Feature Engineering to Reach Accurate and Efficient Molecular Property Prediction
8:00 AM
(346d) Optical and Electronic Properties of Defective Copper Selenide Predicted from Density Functional Theory
8:00 AM
(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers
8:00 AM
(346bd) Development of a Novel Method for Upscaling Molecular Dynamics to Coarse-Grained Models
8:00 AM
(346aw) GPU Optimized Monte Carlo Version 2.50
8:00 AM
(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
8:00 AM
(346ah) Towards Predicting Kinetics in Systems of Coupled Reactions with Deep Neural Networks
8:00 AM
(346ay) How Can Machine Learning Accelerate the Sampling and Interpretation of Molecular Dynamics Simulations?
8:00 AM
(346bl) Understanding the Chemical Machine Learning Design Space Using a Property Graph Database
8:00 AM
(346bc) Parallel Prefetching in Canonical and Grand Canonical Ensemble Monte Carlo Simulations
8:00 AM
(346ag) Computational Modeling to Understand the Spatiotemporal Cholinergic Modulation of Hippocampal Synaptic Plasticity
8:00 AM
(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces
8:00 AM
(346o) Microscopic and Machine Learning Modeling of Film Growth in Plasma Enhanced Atomic Layer Deposition
8:00 AM
(346b) Transition-Metal Solvated-Electron Precursors- a Study of the Electronic Structure and Periodic Trends of Early Transition-Metal Ammonia Complexes
8:00 AM
(346bm) Prediction of Solvation Free Energies Using PC-SAFT Classical Density Functional Theory
8:00 AM
(346af) Machine Learning the Fundamental Tradeoffs between Conductivity and Voltage Stability in Solid State Electrolytes
8:00 AM
(346an) Multiscale Computational Study of Continuous Manufacturing of Polymeric Micelle Based Nanocarriers
8:00 AM
(346aj) Polyatomic Ion Intercalation into Thiophene-Based Oligomers: Thermodynamics and Impacts on Inter-Chain Charge Transfer
8:00 AM
(346bh) Exact Sampling of Stochastic Process from Brownian Bridge
8:00 AM
(346h) Nitrogen Electroreduction: Elementary Kinetic Analysis and Surface Functionalization for Improved Catalysis
8:00 AM
(346bb) Bayesian Model Selection for Non-Covalent Interactions
8:00 AM
(346bi) Data and Information Management for Pharma 4.0
8:00 AM
(346bk) Differential Gene Set Enrichment Analysis: A Statistical Approach to Quantify the Relative Enrichment of Two Gene Sets
8:00 AM
(346w) Generating Potential Energy Landscapes for Membrane Proteins Using High-Throughput Simulations
8:00 AM
(346bp) Molecular Simulation Studies of Solvent-in-Salt Electrolytes for Energy Storage Applications
8:00 AM
(346av) Comparing the Performances of an Ionic Liquid-Based Absorption Cycle and an Organic Rankine Cycle for Power Generation from Low-Grade Waste Heat
8:00 AM
(346ak) General-Purpose Coarse-Grained Toughened Thermoset Model for Aerospace Composites: Workflows, Parameterization, and Validation
8:00 AM
(346ab) Mechanism of Inorganic Phosphate Release from Actin Subunits
8:00 AM
(346aq) Topological Data Analysis: Applications to Soft Matter and Molecular Simulations
8:00 AM
(346t) Simulation-Guided Tuning of Sequenced Peptoids Towards Achieving Shape-Controlled Au Nanocrystal Growth
8:00 AM
(346y) Introduction of Alchemical Variables in Metadynamics to Enhance Configurational Sampling
8:00 AM
(346s) Hierarchical Assembly of Peptoids into Complex Nanostructures
8:00 AM
(346l) Theoretical Studies on Ag-Based Homolytic Bond Dissociation Energies
8:00 AM
(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
8:00 AM
(346at) Combining Neural Network Adsorption Predictions with Free Energy Calculations: A New Framework for Computational MOF Discovery for Chemical Separations
8:00 AM
(346i) Predicting an Optimal Oxide/Metal Interface Catalyst for Hydrodeoxygenation Chemistry of Biomass Derivatives
8:00 AM
(346z) Advancing Rational Design of Peptide Self-Assembly at Surfaces

Pages

Topics 

Computational Molecular Engineering

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AIChE Explorer Members $225.00
Non-Members $225.00

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