⚗ A package useful for chemistry written in Python
Unsupervised learning of atomic scale dynamics from molecular dynamics.
Educational ipython source code for applied thermodynamics.
A mini-course offered to Undergrad chemistry students
Defines an Algebraic equation which can be rearranged using SymPy.
Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
Thrust curve modelling tool for hybrid NOs rockets
Using Python to solve thermodynamic cubic equations of state
A simple script to plot the Planck's law.
Python in the physical chemistry lab
AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
A framework for 3D molecular fields calculations
A Python package to plot fractional composition diagrams and pH-log c diagrams
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Solubility and concentration database of common chemical substances.
UV-vis spectra simulation program from oscillator strength results.
A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.
A collection of Python-code that I use/have been using for my work in neutron diffraction, molecular magnetism and as a TA in physical chemistry
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