2022 Annual Meeting

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

Chair

Co-Chair

Jeremy Palmer, University of Houston

Presentations

03:30 PM

(191a) Energy Fingerprints for Machine Learning Prediction of Adsorption in Nanoporous Materials
Kaihang Shi, Randall Snurr

03:42 PM

(191b) Active Learning of Optimal Linear Molecular Probes to Bind with per- and Polyfluoroalkyl Substances in Water
Siva Dasetty, Maximilian Topel, Yuqin Wang, Stuart J. Rowan, Sang Soo Lee, Seth B. Darling, Chris J. Benmore, Rebecca Willet, Eric Jonas, Junhong Chen, Andrew Ferguson

03:54 PM

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

04:06 PM

(191d) Accelerated Prediction of Metal–Organic Framework Electronic Properties Via High-Throughput Quantum-Chemical Calculations and Machine Learning
Andrew Rosen, Justin Notestein, Randall Snurr

04:18 PM

(191e) Block Copolymer Blending Strategy for Creating Alternating Gyroid Morphology
Sojung Park, Frank S. Bates, Kevin D. Dorfman

04:30 PM

(191f) Plasmonic Response of Nanoparticle Assemblies
Manuel Dominguez, Zachary Sherman, Kihoon Kim, Jiho Kang, Stephanie A. Valenzuela, Murari Singh, Emily Lin, Eric V. Anslyn, Delia Milliron, Thomas Truskett

04:42 PM

(191g) Machine-Learned Committor Functions for Reactive Molecular Dynamics
Jacob Gissinger, Kristopher Wise

04:54 PM

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

05:06 PM

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

05:18 PM

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

05:30 PM

(191k) Transfer Learning of Graph Neural Networks As a General Approach to Accelerate Computational Catalysis Modeling
Tian Tian, Zachary Ulissi, Adeesh Kolluru, Janghoon Ock, Joseph Musielewicz

05:42 PM

(191l) Integrating Computational Reaction Discovery in the Ab Initio Nanoreactor with Kinetic Modeling and Sensitivity Analysis
Rui Xu, Todd J. Martinez, Jan Meisner, Alexander M. Chang, Keiran C. Thompson

05:54 PM

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