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Repositories
- FreeBird.jl Public
Free energy calculators by Bayesian-inspired nested sampling and other integration techniques
- wexlergroup.github.io Public
- TWAIN Public Forked from Daniel18429/TWAIN
AI-assisted platform that converts researcher narratives into structured, validated, executable scientific workflows. Automates simulation setup, execution, and provenance tracking across computational research domains.
- cctm-screening Public
Processed data and figure-generation code for "Local B-site chemistry controls oxygen-vacancy energetics in Ca–Ce–Ti–Mn perovskites for thermochemical hydrogen production": DFT oxygen-vacancy formation energies, CFM and dGNN surrogate-model predictions, and TGA, XRD, and LSFR measurements. Raw VASP data: NOMAD DOI 10.17172/nomad.6d7e-hvb1.
- chem-4020-5020 Public
Lecture Notes for Physical Chemistry II ("Statistical Thermochemistry") at WashU
- ET_CM_MnS-NCs Public
- FreeBird.jl-paper-data-2025 Public
- comp-prob-solv Public
Lecture Notes for Chem 4050/5050 ("Computational Problem Solving in the Chemical Sciences") at WashU
- deftpy Public
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