Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
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Updated
Apr 24, 2024 - Jupyter Notebook
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
A useful collection of jupyter notebooks for computational chemists
Simple Python code to compute the Hybridization Indexes of C atoms of a pi-conjugated molecule. The repository also contains a Jupyter Notebook introducing the theory of fractional hybridization and explaining the code.
Blogging using Pluto.jl notebooks.
Python/Jupyter Notebook code that utilizes the NetworkX package to locate cyclic structures within an MD simulation
This is a Jupyter Notebook to illustrate the difference between the Velocity-Verlet and Euler methods for integrating classical equations of motion for a homonuclear diatomic molecule.
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