Computational Molecular Engineering

January 20, 2016 Archived Webinar

Molecular Simulations of Surfactants, Lipids, and Polymers
June 9, 2020 Archived Webinar

Machine Learning Approaches for Modeling Metal and Alloy Surfaces
November 4, 2020 Archived Webinar

The Catalytic Role of Water at Metal/Titania Interfaces for Selective Oxidation and Reduction Reactions
November 9, 2021 Conference Presentation

Using Reaction Mechanism Generator to Investigate the Catalytic Synthesis of MeOH
November 10, 2021 Conference Presentation

Studying Self-Assembly of Key Motifs in N-Terminal of ?-Synuclein Using Discontinuous Molecular Dynamics Simulations
November 10, 2021 Conference Presentation

Automated Multiscale Simulations for Materials Discovery
November 11, 2021 Conference Presentation

First-Principles-Informed Kinetic Modelling in Operando Catalysis Studies: CO Oxidation on Metal Nanoparticles
April 12, 2022 Conference Presentation

A Lower-Risk Pathway to Digital-Centric Chemical Product R&D
April 12, 2022 Conference Presentation

The Combination of Data-Driven and Physics-Based Modeling with Application in Protein Formulations.
November 7, 2021 Conference Presentation

Testing and Validation of an Automated Iterative Boltzmann Inversion (IBI) Code
November 8, 2021 Conference Presentation

Combined Physics and Bmp Signaling Network Dynamics to Model Early Embryonic Development in Zebrafish
November 8, 2021 Conference Presentation

Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks
November 8, 2021 Conference Presentation

Strong sp-D Orbital Hybridization Driven Pt-Graphene Hybrid Catalysts for Direct CO2 Hydrogenation to Formic Acid
November 8, 2021 Conference Presentation

In silico discovery of Target Peptide Inhibitors for C. Diff toxins a and B
November 8, 2021 Conference Presentation

Investigating the Mechanism of Temperature-Induced Graphene Self-Folding in Water
November 8, 2021 Conference Presentation

Investigating the Mechanism of Temperature-Induced Graphene Self-Folding in Water
November 8, 2021 Conference Presentation

Computational Design of Active Hybrid Interface Energy Materials from Scratch and Data Science
November 8, 2021 Conference Presentation

Computational Evaluation of Plasmonic Photocatalysis in Au and Ag Nanoparticles
November 8, 2021 Conference Presentation

The Euler Characteristic: A General Topological Descriptor for Complex Data
November 8, 2021 Conference Presentation

First-Principles Design of Heterogeneous Catalysts with Automatic Simulations
November 8, 2021 Conference Presentation

Evaluating Polymer Stabilizer Performance Using Molecular Descriptors and Machine Learning on a Small Dataset
November 8, 2021 Conference Presentation

Characterizing Uncertainty and Error in Machine Learning Chemical Property Prediction
November 8, 2021 Conference Presentation

Incorporating Flexibility Effects into Metal-Organic Frameworks Adsorption Simulations
November 8, 2021 Conference Presentation

Physics-Constrained Deep Learning of Unmodeled Physics in Systems Governed By Stochastic Differential Equations

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AIChE/ACS Frontiers of Chemistry, Materials Science & Chemical Engineering for Circular Economy

CCPS Latin America Regional Technical Steering Committee Meeting

2023 North Central Student Regional Conference

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2023 Eckhardt Northeast Student Regional Conference

15th AIChE Midwest Regional Conference

Effectively Managing Reactive Chemistry Risks—Part 3

2023 Pacific Northwest Student Regional Conference

2023 Mid-America Student Regional Conference

CEP: March 2023

CEP: February 2023

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Gaseous Hydrogen: Safety Considerations

Computational Molecular Engineering

Molecular Simulations of Surfactants, Lipids, and Polymers

Machine Learning Approaches for Modeling Metal and Alloy Surfaces

The Catalytic Role of Water at Metal/Titania Interfaces for Selective Oxidation and Reduction Reactions

Using Reaction Mechanism Generator to Investigate the Catalytic Synthesis of MeOH

Studying Self-Assembly of Key Motifs in N-Terminal of ?-Synuclein Using Discontinuous Molecular Dynamics Simulations

Automated Multiscale Simulations for Materials Discovery

First-Principles-Informed Kinetic Modelling in Operando Catalysis Studies: CO Oxidation on Metal Nanoparticles

A Lower-Risk Pathway to Digital-Centric Chemical Product R&D

The Combination of Data-Driven and Physics-Based Modeling with Application in Protein Formulations.

Testing and Validation of an Automated Iterative Boltzmann Inversion (IBI) Code

Combined Physics and Bmp Signaling Network Dynamics to Model Early Embryonic Development in Zebrafish

Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks

Strong sp-D Orbital Hybridization Driven Pt-Graphene Hybrid Catalysts for Direct CO2 Hydrogenation to Formic Acid

In silico discovery of Target Peptide Inhibitors for C. Diff toxins a and B

Investigating the Mechanism of Temperature-Induced Graphene Self-Folding in Water

Investigating the Mechanism of Temperature-Induced Graphene Self-Folding in Water

Computational Design of Active Hybrid Interface Energy Materials from Scratch and Data Science

Computational Evaluation of Plasmonic Photocatalysis in Au and Ag Nanoparticles

The Euler Characteristic: A General Topological Descriptor for Complex Data

First-Principles Design of Heterogeneous Catalysts with Automatic Simulations

Evaluating Polymer Stabilizer Performance Using Molecular Descriptors and Machine Learning on a Small Dataset

Characterizing Uncertainty and Error in Machine Learning Chemical Property Prediction

Incorporating Flexibility Effects into Metal-Organic Frameworks Adsorption Simulations

Physics-Constrained Deep Learning of Unmodeled Physics in Systems Governed By Stochastic Differential Equations