Computational Tools and Modeling | NREL HydroGEN

Electronic-Structure Modeling for Atomistic Understanding of Catalytic Materials with Real-World Distributions of Facets and Defects

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Multiscale Modeling of Solid-State Interfaces and Microstructures in High-Temperature Water Splitting Materials

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Multi-Scale Thermochemical and Electrochemical Modeling for Material Scale-Up to Component and System Design

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First Principles Materials Theory for Advanced Water Splitting Pathways

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LAMMPS: Open-Source, High-Performance, and High-Fidelity Molecular Dynamics Code for Simulations of Chemical and Physical Processes of Materials

Read more 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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Multiscale Modeling of Water-Splitting Devices

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SeqQuest: Quantum Electronic Structure Code for Density Functional Theory Calculations in Solid State Systems

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Prospective LCA Model for 1-GW Scale PEC Hydrogen Plant

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Ab Initio Modeling of Electrochemical Interfaces

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