2022 Annual Meeting

Session: Faculty Candidates in CoMSEF/Area 1a, Session 2

Chair

Co-Chair

Palmer, J., University of Houston

Presentations

03:30 PM

(191a) Energy Fingerprints for Machine Learning Prediction of Adsorption in Nanoporous Materials

03:42 PM

(191b) Active Learning of Optimal Linear Molecular Probes to Bind with per- and Polyfluoroalkyl Substances in Water

03:54 PM

(191c) Leading a Way of Accurate Atomic-Scale Understanding of Materials and Interfaces By Interface Force Field

04:06 PM

(191d) Accelerated Prediction of Metal–Organic Framework Electronic Properties Via High-Throughput Quantum-Chemical Calculations and Machine Learning

04:18 PM

(191e) Block Copolymer Blending Strategy for Creating Alternating Gyroid Morphology

04:30 PM

(191f) Plasmonic Response of Nanoparticle Assemblies

04:42 PM

(191g) Machine-Learned Committor Functions for Reactive Molecular Dynamics

04:54 PM

(191h) Bridging Thermal and Electrochemical Catalysis: Rational Catalyst Design at Atomic Scales

05:06 PM

(191i) Accelerating the Design of Single-Site Materials for Catalysis Using Computational Data, Experimental Data, and Machine Learning

05:18 PM

(191j) Progress in the Understanding of Chemical Interactions through Atomic Scale Modeling – Applications in Catalyst Design

05:30 PM

(191k) Transfer Learning of Graph Neural Networks As a General Approach to Accelerate Computational Catalysis Modeling

05:42 PM

(191l) Integrating Computational Reaction Discovery in the Ab Initio Nanoreactor with Kinetic Modeling and Sensitivity Analysis

05:54 PM

(191m) Developing of Theoretical Methods for Multi-Metallic Alloys