Implementation of the Reference Interaction-Site Model (RISM) equation

Minimal Rust library for the Direct Inversion in the Iterative Subspace (DIIS) algorithm and its variants

Experimenting with custom ndarray implementation in Rust

Jupyter Notebook for simple RISM implementation

Classical Density Functional Theory

Molecular Ornstein-Zernike

Implementing https://doi.org/10.1080/08927022.2022.2096219

Ornstein-Zernike code in Rust

IPython notebook tutorial for OZ equation

Implementing custom array/vec in Rust

testing nd array stuff in C++

3D Solvation Free Energy Distributions

SCF code written in C

C++ Computational Chemistry software designed mainly as a learning tool.

Pedagogical

Anisotropic Network Model implementation in Python

Simple Molecular Dynamics implementation in C++

SCF Implementation in python

C project for chemical geometry analysis

Some tools for analysis, automation etc.