2021 Annual Meeting

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

Chair

Jeremy Palmer, University of Houston

Co-Chair

Presentations

03:30 PM

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

03:42 PM

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

03:54 PM

(192c) Two-Dimensional Energy Histograms As Features for Machine Learning to Predict Adsorption in Metal-Organic Frameworks
Kaihang Shi, Zhao Li, Randall Snurr

04:06 PM

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

04:18 PM

(192e) Machine Learning-Directed Advanced Sampling Simulations of Reactions in Condensed Phases
Elizabeth Lee, Juan J. de Pablo, Guilia Galli

04:30 PM

(192f) Development and Implementation of Enhanced Sampling Approaches: Applications to Ion-Pairing in Battery Electrolytes and Nucleation of Nano-Porous Materials
Ajay Muralidharan, J.R. Schmidt, Arun Yethiraj

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
Jacob I. Monroe, Sally Jiao, R. Justin Davis, Dennis Robinson Brown, Lynn E. Katz, M. Scott Shell

05:19 PM

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

05:31 PM

(192j) Generating Molecules with Optimized Solubility Using Iterative Graph Translation
Camille Bilodeau, Sukrit Mukhopadhyay, Jillian Emerson, Hongyun Xu, Wengong Jin, Regina Barzilay, Klavs F. Jensen

05:43 PM

(192k) Leveraging Thermodynamic Calculations Towards Predictive Solid-State Materials Synthesis
Christopher J. Bartel, Akira Miura, Wenhao Sun, Gerbrand Ceder