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Name: Computational Carbon Chemistry

Type: Organization

Bio: Code developed at the CCC group at the University of Birmingham

Twitter: grynova_CCC

Location: United Kingdom

Blog: https://www.grynova-ccc.org/

Computational Carbon Chemistry's Projects

co2-on-graphene-structures

Repository contains all structures as XYZ or extended XYZ

generative-algorithm-for-n-doped-novel-aromatics

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.

maoc

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

permutation

Create some permutations (Project for John)

spin-finder

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.

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