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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
DFT and Ab Initio Calculations for Water Splitting Including Real-Time Time-Dependent Density Functional Theory
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about DFT and Ab Initio Calculations for Water Splitting Including Real-Time Time-Dependent Density Functional Theory
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
STH Efficiency Prediction Platform
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about STH Efficiency Prediction Platform
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
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
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
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