Computational Carbon Chemistry
Popular repositories Loading
-
Generative-Algorithm-for-N-Doped-Novel-Aromatics
Generative-Algorithm-for-N-Doped-Novel-Aromatics PublicThis 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
-
Permutation
Permutation PublicForked from Masterluke87/Permutation
Create some permutations (Project for John)
Python
-
CO2-on-Graphene-Structures
CO2-on-Graphene-Structures PublicRepository contains all structures as XYZ or extended XYZ
-
Spin-finder
Spin-finder PublicAre 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
- 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 - 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 - 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
People
This organization has no public members. You must be a member to see who’s a part of this organization.
Top languages
Loading…
Most used topics
Loading…