Thermodynamics.

Theoretical transmission spectra of opticaly thin atom vapour in nano-cells; includes van der Waals atom-surface interactions.

A Fortran program performing thermodynamic calculations using cubic equations of state (Van der Waals, Redlich-Kwong, Peng-Robinson)

Van der Waals 3D grid initialization benchmark

Python Thermodynamic Models

Thermodynamic cycles modeling for ideal, two phased and Van der Waals working fluids.

Molecular dynamics - generating Argon crystal atoms and using simple molecular dynamics simulating how it would react to given temperature.

Render 3D models of molecules by entering their chemical formulae

Toolkit for transforming molecular dynamics (MD) trajectories into rich graph representations, sampling random and self-avoiding walks, learning node embeddings, and visualising residue interaction networks (RINs). Sawnergy keeps the full workflow — from cpptraj output to skip-gram embeddings — inside Python.

Contrast Analyzer of Few Layer Van der Waals Materials

Repositorio para los notebooks y scripts usados en el Meetup de Introducción y Conceptos Básicos de Python para Ingenieros Químicos, realizado con Platzi Campus Rep

This project analyses the thermodynamic behavour of three gases per the Van der Waal's equation, using the Newton-Raphson method.

Inter-Fragment Nearest-Neighbour pre-optimisation algortithm for ab-initio quantum mechanical methods

Solid state physics project for DIPC