Workflow and protocol for computing dynamic vertical triplet energies (DvTEs)

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

Quick Reaction Coordinate using Python

Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminati…

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

GNN models and Datasets for Halogen BDEs

Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"