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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First Principles Materials Theory for Advanced Water Splitting Pathways

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Ab Initio Modeling of Electrochemical Interfaces

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Moab: Particle-Based Mesh-Free Code for Modeling Heat Transfer, Phase Transition, and Topological Changes in Liquids

Read more about Moab: Particle-Based Mesh-Free Code for Modeling Heat Transfer, Phase Transition, and Topological Changes in Liquids

SPPARKS: Mesoscale Model for Simulating Microstructural Evolution of Materials

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Peridigm: Code for Peridynamic Modeling of Constitutive Response and Material Failure

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Socorro: Code for Highly Scalable Density-Functional-Theory Calculations of Extended Systems

Read more about Socorro: Code for Highly Scalable Density-Functional-Theory Calculations of Extended Systems

DFT and Ab Initio Calculations for Water Splitting Including Real-Time Time-Dependent Density Functional Theory

Read more about DFT and Ab Initio Calculations for Water Splitting Including Real-Time Time-Dependent Density Functional Theory

Fabrication of Designer Catalytic Electrode at Multiple Length Scales Using Additive Manufacturing

Read more about Fabrication of Designer Catalytic Electrode at Multiple Length Scales Using Additive Manufacturing

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