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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other correctionsCASCADE
CAlculation of NMR Chemical Shifts using Deep LEarningpyQRC
Quick Reaction Coordinate using PythonKinisot
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equationFullMonte
Automated Monte Carlo Conformational Searching with PythonpyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/outputpaton_group_workflows
Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton LabBDE-db2
GNN models and Datasets for Halogen BDEsRSS
Radical Stability Scoremolcomplex
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metricsSI-Hammett-Computational-Data
Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"Love Open Source and this site? Check out how you can help us