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@patonlab

Paton Lab | Colorado State University

Paton Research Group at Colorado State
README.md

Hi there 👋

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About us:

🙋‍♀️ The Paton Research Group: Research in the Paton group is focused on the development of computational tools to accelerate chemical discovery.

🌈 Contribution guidelines - feel free to submit pull requests or issues for any project. Requests for collaboration welcome!

👩‍💻 For related information and publications see the Paton group website

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  1. GoodVibes GoodVibes Public

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

    Python 128 50

  2. CASCADE CASCADE Public

    CAlculation of NMR Chemical Shifts using Deep LEarning

    JavaScript 53 13

  3. pyQRC pyQRC Public

    Quick Reaction Coordinate using Python

    Python 32 17

  4. DBSTEP DBSTEP Public

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

    Python 47 9

  5. Kinisot Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 19 4

  6. aqme aqme Public

    Forked from jvalegre/aqme

    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 star…

    Python 6

Repositories

Showing 10 of 18 repositories
  • GoodVibes Public

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

    patonlab/GoodVibes’s past year of commit activity
    Python 128 MIT 50 11 1 Updated Jul 10, 2024
  • DBSTEP Public

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

    patonlab/DBSTEP’s past year of commit activity
    Python 47 MIT 9 3 0 Updated Jun 23, 2024
  • DvTE Public

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

    patonlab/DvTE’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Jun 23, 2024
  • pyQRC Public

    Quick Reaction Coordinate using Python

    patonlab/pyQRC’s past year of commit activity
    Python 32 MIT 17 0 0 Updated Jun 23, 2024
  • aqme Public Forked from jvalegre/aqme

    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…

    patonlab/aqme’s past year of commit activity
    Python 6 MIT 23 0 0 Updated Jun 23, 2024
  • .github Public
    patonlab/.github’s past year of commit activity
    0 0 0 0 Updated Jun 23, 2024
  • molcomplex Public
    patonlab/molcomplex’s past year of commit activity
    Roff 4 MIT 1 0 0 Updated Jun 17, 2024
  • Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    patonlab/Kinisot’s past year of commit activity
    Python 19 MIT 4 0 0 Updated Dec 19, 2023
  • BDE-db2 Public

    GNN models and Datasets for Halogen BDEs

    patonlab/BDE-db2’s past year of commit activity
    Jupyter Notebook 7 4 0 0 Updated Nov 2, 2023
  • SI-Hammett-Computational-Data Public

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

    patonlab/SI-Hammett-Computational-Data’s past year of commit activity
    1 0 0 0 Updated Jul 27, 2023
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