cc-ats
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Neural_Network
Neural_Network PublicPredicting atomization energies of organic molecules with DNN
Python
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- 2026-CM-D3 Public
This repository contains the setup files, topologies, parameters, and scripts used to generate the simulation data and results discussed in the manuscript "The Effect of Dispersion Corrections to Density Functionals on the Predicted Free Energy Profile of Chorismate Mutase Catalysis".
- molecular-polariton-modeling Public
- 2026-HTDLH-ASM Public
- qed-tddft Public
Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis
- eo-tda Public
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- Tutorials Public
Introductions to AlphaFold, RoseTTAFold, and OmegaFold covered in the course CHEM5570-100 at the University of Oklahoma
- mlp_tutorial Public
- physical_unit_conversion Public
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