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@hits-ccc

Computational Carbon Chemistry

Code developed at the CCC group at the University of Birmingham

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  1. MAOC MAOC Public

    This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."

    Jupyter Notebook 6 1

  2. Generative-Algorithm-for-N-Doped-Novel-Aromatics Generative-Algorithm-for-N-Doped-Novel-Aromatics Public

    This algorithm can be used to add heteroatoms in a combinatorial manner to PAH structures. It takes into account the symmetry of the compounds, preventing the repetition of two compounds with ident…

    Jupyter Notebook

  3. Permutation Permutation Public

    Forked from Masterluke87/Permutation

    Create some permutations (Project for John)

    Python

  4. CO2-on-Graphene-Structures CO2-on-Graphene-Structures Public

    Repository contains all structures as XYZ or extended XYZ

  5. Spin-finder Spin-finder Public

    Are you working with aromatic polycyclic hydrocarbons and concerned about their ground state spin? This repository demonstrates how to calculate the spin multiplicity (2S+1) of large PAH using our …

    Jupyter Notebook

Repositories

Showing 5 of 5 repositories
  • Permutation Public Forked from Masterluke87/Permutation

    Create some permutations (Project for John)

    hits-ccc/Permutation’s past year of commit activity
    Python 0 GPL-3.0 1 0 0 Updated Oct 25, 2023
  • CO2-on-Graphene-Structures Public

    Repository contains all structures as XYZ or extended XYZ

    hits-ccc/CO2-on-Graphene-Structures’s past year of commit activity
    0 CC0-1.0 0 0 0 Updated Aug 10, 2023
  • MAOC Public

    This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."

    hits-ccc/MAOC’s past year of commit activity
    Jupyter Notebook 6 MIT 1 0 0 Updated Jul 15, 2023
  • Generative-Algorithm-for-N-Doped-Novel-Aromatics Public

    This algorithm can be used to add heteroatoms in a combinatorial manner to PAH structures. It takes into account the symmetry of the compounds, preventing the repetition of two compounds with identical structures (canonical smiles). The algorithm optimizes the structure of generated structures using force field.

    hits-ccc/Generative-Algorithm-for-N-Doped-Novel-Aromatics’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Jul 15, 2023
  • Spin-finder Public

    Are you working with aromatic polycyclic hydrocarbons and concerned about their ground state spin? This repository demonstrates how to calculate the spin multiplicity (2S+1) of large PAH using our own algorithm based on Ovchinnikov's rule.

    hits-ccc/Spin-finder’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jul 9, 2023

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