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
Liu, M.

03:42 PM

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

03:54 PM

(192c) Two-Dimensional Energy Histograms As Features for Machine Learning to Predict Adsorption in Metal-Organic Frameworks
Shi, K., Li, Z., Snurr, R.

04:06 PM

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

04:18 PM

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

04:30 PM

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

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
Monroe, J. I., Jiao, S., Davis, R. J., Robinson Brown, D., Katz, L. E., Shell, M. S.

05:19 PM

(192i) Data-Driven Design of Solid-State Electrolytes
Kumar Rao, K.

05:31 PM

(192j) Generating Molecules with Optimized Solubility Using Iterative Graph Translation
Bilodeau, C., Mukhopadhyay, S., Emerson, J., Xu, H., Jin, W., Barzilay, R., Jensen, K. F.

05:43 PM

(192k) Leveraging Thermodynamic Calculations Towards Predictive Solid-State Materials Synthesis
Bartel, C. J., Miura, A., Sun, W., Ceder, G.