2021 Annual Meeting

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

Chair

Palmer, J., University of Houston

Co-Chair

Presentations

03:30 PM

(192a) Bridging Homogenous and Heterogenous Catalysts: Computational Design of Catalysts at Atomic Scale

03:42 PM

(192b) First-Principles Design of Heterogeneous Catalysts with Automatic Simulations

03:54 PM

(192c) Two-Dimensional Energy Histograms As Features for Machine Learning to Predict Adsorption in Metal-Organic Frameworks

04:06 PM

(192d) Disordered Hyperuniform Networks and Their Application in Atomic-Scale Low-Dimensional Materials

04:18 PM

(192e) Machine Learning-Directed Advanced Sampling Simulations of Reactions in Condensed Phases

04:30 PM

(192f) Development and Implementation of Enhanced Sampling Approaches: Applications to Ion-Pairing in Battery Electrolytes and Nucleation of Nano-Porous Materials

05:07 PM

(192h) What Is a “Hydrophobic” Solute? a Detailed Examination of Driving Forces for Adsorption of Small, Neutral Solutes at Chemically Patterned Interfaces

05:19 PM

(192i) Data-Driven Design of Solid-State Electrolytes

05:31 PM

(192j) Generating Molecules with Optimized Solubility Using Iterative Graph Translation

05:43 PM

(192k) Leveraging Thermodynamic Calculations Towards Predictive Solid-State Materials Synthesis