Skip to main content
Toggle main menu visibility
Menu
Join
Sign In
Communities
Membership
Events
Publications
Learning & Careers
AIChE Home
About
Contact AIChE
Leadership
Events
Communities
Membership
Learning & Careers
Publications
Careers at AIChE
Equity, Diversity, Inclusion
Giving
Students
Young Professionals
Operating councils
Local Sections
Committees
Awards
Communities
Membership
Events
Publications
Learning & Careers
Toggle site search visibility
Sign In
Join
Breadcrumb
Home
Publications
Proceedings
2016 AIChE Annual Meeting
Process Development Division
Sustainable and Green Product Design
(239f) Solvent Free Sucrose Esters Production in Reactive Systems Containing Emulsifiers
2023 AIChE Annual Meeting
Session: Poster Session: Computational Molecular Science and Engineering Forum
Chair
Ferguson, A.
, University of Chicago
Co-Chairs
Sprenger, K.
Sampath, J.
, University of Florida
Monje-Galvan, V.
, The University of Chicago
Presentations
03:30 PM
(197b) Using Density Functional Theory Calculations to Identify Efficient Catalysts for Dehydrogenation of LOHC
(197bn) A Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal?Organic Framework Nu-1000
(197bk) Thermophysical Properties of H2/Gas/Brine System Under Subsurface Storage Conditions: Molecular Simulations and Thermodynamic Modeling
(197c) ms2: A Molecular Dynamics and Monte Carlo Simulation Engine
(197af) Data-Driven Simulation of Chromatin Structure and the Epigenetic Code
(197bp) Computational and Experimental Studies of Selexol Solvent Physical Properties and Its Interactions with H2o, H2, and CO2
(197bb) Physics-Informed Bayesian Optimization Framework for Material Discovery
(197ag) Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks Using High-Throughput Screening and Machine Learning
(197at) Assessing the Impact of Quantum Mechanical Descriptors on D-Mpnn Performance for Chemical Property Prediction
(197r) Exploring the Free Energy Landscape of Insulin Multimer Using Metadynamics
(197d) Tuning Lobed Colloid Design to Achieve Porous Morphologies
(197ah) Common Framework Mutations Impact Antibody Interfacial Dynamics and Flexibility
(197br) Toward an End-to-End Computational Framework for Polymer Materials Design
(197f) Decoding Polymer Behavior: The Power of Molecular Modeling
(197bv) Molecular Insights from Simulations on MRI Contrast Agents in Different Chemical Environments
(197s) Learning Analytical Bond-Order Parameters for Extrapolatable Neural Network Interatomic Potential of Multicomponent Materials
(197au) Multi-Fidelity Deep Learning for Data-Efficient Molecular Property Models from Experimental and Computational Data
(197t) Molecular Interactions, Architecture and Dynamics in Biomolecular Phase Separation
(197g) Representation Learning Approach for Mapping Protein Surface Patches
(197ai) Effect of Molecular Structure on the HOMO-LUMO GAP Using Atomic Signatures As Molecular Descriptors
(197h) A Study on Supercomputing Utilization and Molecular Structure Exploration Algorithm for Accelerating Material Inverse Design
(197aj) Exploring the Factors behind Adsorbate-Adsorbate Interactions
(197ak) Towards the Development of Explainable Graph Neural Network Model for Predicting Viral Antibody-Antigen Binding Interfaces
(197u) First-Principles Study on the Enhancement of Li-Ion Diffusion By Tunning the Anion Rotation in Various Solid-State Electrolyte
(197av) Predicting Reaction Performance in Amide Bond Formation Using Machine Learning: The Role of High-Quality Data
(197bm) Computational Investigation of Interfacial Transport in Bijels
(197al) Advancing Alchemical Free Energy Methods: Enhanced Flexibility, Parallelizability and Configurational Sampling
(197v) Novel Sustainable Materials Design with Thermodynamics-Informed Machine Learning
(197am) Determination of the Lipidated Structure of ApoE through Various in silico Methods
(197bh) Study of Adsorption Behavior of Surfactant Micelles on Surfactant Covered Iron Surfaces Via Molecular Simulation
(197an) Adsorption of Adeno-Associated Virus Onto Ion-Exchange Chromatographic Media: A Coarse-Grained Molecular Dynamics Study
(197bs) Prediction of Isomorphs By Using Configurational Temperature
(197i) Atomic Layer Deposition Simulation Using Stochastic Parallel Particle Kinetic Simulator
(197w) Molecular Dynamics Simulations and Graph-Theoretic Analyses of Nanostructure Formation in Ionic Liquids
(197bq) Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
(197ao) Selective Agonist Design Targeting Cannabinoid Receptor 2
(197ap) First-Principles Study on the Role of Oxygen-Functional Groups in Heterogeneous Interface of MoS2/Reduced Graphene Oxide for Sodium Ion Battery Anode
(197x) How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
(197j) A High-Throughput Computational Framework for Investigating Protein-Polymer Bioconjugates with Molecular Dynamics Simulations
(197bu) A Molecular Dynamics Study of Growth and Dissociation of Mixed Methane + Carbon Dioxide Gas Hydrates
(197bw) Force Fields and Initial Conformations Optimization of Amorphous Polymers in Multi-Scale (atomistic and coarse-grained) Simulations.
(197aw) ML-SAFT: A Machine Learning Framework for PCP-SAFT Parameter Prediction
(197aq) Strategic Use of Molecular Simulations to Expand Predictive Capability of Machine Learning Models
(197bx) Entropic Stabilization Plays a Key Role in the Non-Uniform Distribution of Oxygen Ions and Vacancy Defects in Gadolinium-Doped Ceria
(197y) Pysages: Enhanced Sampling for Ab Initio Dynamics and Machine Learning Potentials
(197ax) A Universal Approach for Combining Computer-Aided Retrosynthesis and Retrobiosynthesis Tools
(197a) Fusogenic Liposome Formation: A Coarse-Grained Molecular Dynamics Simulations
(197k) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
(197by) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
(197z) Permeation of Glycoside Molecules through Lipid Bilayers
Pagination
Page
1
Page
2
Next page
››
Last page
Last »