CoMSEF Poster Session

Chair(s):
Co-chair(s):
Papers:
3:30 PM
(342f) Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
3:30 PM
(342aj) Predicting Rate Constants for Catalyzed Reactions with Machine Learning
3:30 PM
(342l) Workflow Development for First-Principles Molecular Simulations in CP2K
3:30 PM
(342t) Si and C Models as the Basis for Regression-Driven Development of the Interface Force Field
3:30 PM
(342x) Managing a High-Throughput Screening Workflow with Open-Source Software: A Study of Tribological Properties of Thin Films
3:30 PM
(342ar) DFT-Based Solvent Screening for Temperature Swing Solvent Extraction of High Salinity Brines
3:30 PM
(342af) Computational Analysis of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane
3:30 PM
(342g) Inverse Design of Molecular Probes to Bind with Water Contaminants
3:30 PM
(342bk) Deep Learning Molecular Force Field for Gaseous Adsorption in Metal-Organic Frameworks with Open-Metal Sites
3:30 PM
(342v) Toward Data-Driven Approaches to Inverse Design: Fast and Accurate Evaluation of Gas Adsorption and Diffusivity in Nanoporous Materials
3:30 PM
(342bh) Molecular Simulation Study of Deep Eutectic Solvent-Water Liquid-Liquid Interfaces
3:30 PM
(342al) Transforming Automated Quantum Chemistry Calculation Workflows with Machine Learning: Towards Faster and More Accurate Chemical Discovery
3:30 PM
(342n) Solidification Model for Silicon Crystal-Melt Interface in the Horizontal Ribbon Growth Process: A Molecular Dynamics Study
3:30 PM
(342bi) Relative Resolution: Implementation in Lammps of the Coulomb Potential
3:30 PM
(342bf) Ensemble Dependence of Mechanical Relaxations and Their Underlying Correlation Functions
3:30 PM
(342as) Theory and Simulation Studies of Structure and Thermodynamics in Polymer Blends and Polymer Nanocomposites with Directional Interactions
3:30 PM
(342ag) Molecular Dynamics Simulations of the Inhibition of HIV and Host Cell Machinery By Antiretroviral Drugs
3:30 PM
(342k) Mechanistic Insights into HIV Common Escape Pathways from Broadly Neutralizing Antibodies Via Molecular Dynamics Simulations
3:30 PM
(342s) Gaining Mechanistic Insights into the Influence of O-Linked Glycosylation on Insulin Properties with Molecular Dynamics
3:30 PM
(342w) The Molecular Simulation Design Framework (MoSDeF): New Features to Improve User Experience and Support Reproducible Molecular Simulations
3:30 PM
(342aq) Estimation of the Binary Interaction Parameters of the Anrtl Model Using Molecular Simulations
3:30 PM
(342ae) Accelerating on-the-Fly Active Learning of Catalyst Simulations Using Large Scale Pretrained Models
3:30 PM
(342ax) Epidemic Models with ‘Time Since Infection’: Efficient and Flexible Modeling Tools
3:30 PM
(342q) Optimization of High-Throughput Photocatalyzed Bimetallic Nanoparticles Using Online Active Learning
3:30 PM
(342bg) Development of Accurate Coarse-Grained Models of Polar Organic Solvents
3:30 PM
(342aa) Mathematical Modeling of the Observed Neutralization Threshold of Antibodies Against Sars-Cov-2
3:30 PM
(342an) Electronic Structure Modeling of Electric Field Driven Catalysis and Electrocatalytic Kinetics
3:30 PM
(342ak) Predicting Uncertainty in Supervised Machine Learning Predictions of Chemical Kinetics
3:30 PM
(342m) DFT Study on Ag Loaded 2H-MoS2 for Mechanism of Improved Photocatalytic Reduction of CO2
3:30 PM
(342u) Altered Protein Dynamics Delineates the Oncogenic Potential of Various Kinase Mutations
3:30 PM
(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons
3:30 PM
(342bc) Molecular Dynamic Investigations of E. coli and V. Cholerae Fadl Homologs
3:30 PM
(342av) Molecular Dynamic Investigations of Thermodynamic and Transport Properties of Trinidad and Tobago Asphaltenic Heavy Oils
3:30 PM
(342i) Machine Learning of Retrosynthetic Disconnections and Reaction Outcomes: Influence of Reaction Template Characteristics
3:30 PM
(342r) Structure-Property Relationships of Thiolate-Protected Metal Nanoclusters
3:30 PM
(342h) Excluded Volume Monte Carlo Simulations for Anisotropic Fluid Structure Predictions
3:30 PM
(342bd) Clean, High Quality Low Emission Transportation Fuels with Fischer-Tropsch Synthesis: A Mesoscale Study of Transport Processes in Confined Systems
3:30 PM
(342ad) Computational Studies of the Phase Transitions and Self-Assembly of Thermoresponsive Peptide-Based Biomaterials
3:30 PM
(342am) Improving Feature Selection Methods for Heterogeneous Catalysis
3:30 PM
(342p) First-Principles Study of the Role of Carbon Host in the Sodiation of Selenium
3:30 PM
(342aw) Multimodal Integrated Modelling for COVID-19 Health Risk Management
3:30 PM
(342az) Chain Topology Structure Simulation of Linear Low-Density Polyethylene Based on Graph Theory and Monte Carlo Algorithm
Topics: 
Computational Molecular Engineering

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Individuals

AIChE Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00