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Publications
Proceedings
2021 Annual Meeting
Engineering Sciences and Fundamentals
Faculty Candidates in COMSEF/Area 1a, Session 2
2021 Annual Meeting
Session: Faculty Candidates in COMSEF/Area 1a, Session 2
Chair
Palmer, J.
, University of Houston
Co-Chair
Haji-Akbari, A.
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.