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Computational Tools and Modeling
Electronic-Structure Modeling for Atomistic Understanding of Catalytic Materials with Real-World Distributions of Facets and Defects
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about Electronic-Structure Modeling for Atomistic Understanding of Catalytic Materials with Real-World Distributions of Facets and Defects
Multiscale Modeling of Solid-State Interfaces and Microstructures in High-Temperature Water Splitting Materials
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about Multiscale Modeling of Solid-State Interfaces and Microstructures in High-Temperature Water Splitting Materials
Multi-Scale Thermochemical and Electrochemical Modeling for Material Scale-Up to Component and System Design
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about Multi-Scale Thermochemical and Electrochemical Modeling for Material Scale-Up to Component and System Design
First Principles Materials Theory for Advanced Water Splitting Pathways
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about First Principles Materials Theory for Advanced Water Splitting Pathways
LAMMPS: Open-Source, High-Performance, and High-Fidelity Molecular Dynamics Code for Simulations of Chemical and Physical Processes of Materials
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about LAMMPS: Open-Source, High-Performance, and High-Fidelity Molecular Dynamics Code for Simulations of Chemical and Physical Processes of Materials
Uncertainty Quantification in Computational Models of Physical Systems
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about Uncertainty Quantification in Computational Models of Physical Systems
Multiscale Modeling of Water-Splitting Devices
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about Multiscale Modeling of Water-Splitting Devices
SeqQuest: Quantum Electronic Structure Code for Density Functional Theory Calculations in Solid State Systems
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about SeqQuest: Quantum Electronic Structure Code for Density Functional Theory Calculations in Solid State Systems
Prospective LCA Model for 1-GW Scale PEC Hydrogen Plant
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about Prospective LCA Model for 1-GW Scale PEC Hydrogen Plant
Ab Initio Modeling of Electrochemical Interfaces
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about Ab Initio Modeling of Electrochemical Interfaces
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