physical-chemistry
There are 11 repositories under physical-chemistry topic.
- Language:Python 518
- PyAbelLanguage:Python 90
- Language:Jupyter Notebook 75
iurisegtovich / PyTherm-applied-thermodynamics
Educational ipython source code for applied thermodynamics.
Language:Jupyter Notebook 68raghurama123 / Comp_PhysChem_Basic
A mini-course offered to Undergrad chemistry students
Language:Jupyter Notebook 21gutow / Algebra_with_Sympy
Defines an Algebraic equation which can be rearranged using SymPy.
Language:Jupyter Notebook 15Chenghao-Wu / RobertoMD.jl
Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
Language:Julia 12rinikerlab / Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
Language:Jupyter Notebook 11waterloo-rocketry / OpenThrustPy
Thrust curve modelling tool for hybrid NOs rockets
Language:Python 6chicolucio / planck
A simple script to plot the Planck's law.
Language:Jupyter Notebook 5nick-gould / equation-of-state
Using Python to solve thermodynamic cubic equations of state
Language:Jupyter Notebook 5rpoteau / pyPhysChem
Python in the physical chemistry lab
Language:Jupyter Notebook 5autosurf / AUTOSURF-v1.3
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.
Language:Fortran 4A Python package to plot fractional composition diagrams and pH-log c diagrams
Language:Jupyter Notebook 4- Language:Python 4
Solubility and concentration database of common chemical substances.
Language:Jupyter Notebook 3GeorgeBatch / moleculenet
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Language:Jupyter Notebook 3- Language:Python 3
lpaggetta / PET-pc_kinetic_modeling
A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.
Language:MATLAB 3bhnn / libs-pewpew
A M.Sc project for classifying mineral spectra taken by handheld LIBS measurements using Python and the Keras framework.
Language:Python 2eandklahn / phd_repo
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
Language:Python 2Pratha-Me / ML-DNN-Perovskite-lattice-constant-prediction
This notebook predicts the three lattice constants of the Perovskite compound. Here, the anion is the Oxygen atom. The feature vector is composed of the atomic radii of two cations and the Goldschmidt tolerance factor.
Language:Jupyter Notebook 2ali-ramadhan / msc-thesis
My MSc thesis: Molecular movies and geometry reconstruction using Coulomb explosion imaging. EDIT: Perfect 2^8 = 256 commits means I should never commit to this repo again.
Language:TeX 1A repo for some tables I use in classes
Language:TeX 1itsmiguelrojas / michaelis-menten
🇬🇧: R script for Michaelis-Menten equation, Lineweaver-Burk linearization and prediction of enzyme kinetics parameters. 🇪🇸: Script de R para la ecuación de Michaelis-Menten, linealización de Lineweaver-Burk y predicción de los parámetros de la cinética enzimática.
Language:R 1JoseRodriguezRomero / MolFFSim
A C++ implementation of an OFDFT based molecular force field model.
Language:C++ 1leoyli / frequency-loop-permutator
A short Python-based permutator for (microwave) frequency-loop calculations
Language:Python 1rjs02 / ethz-cse-summaries
Some summaries for lectures of the RW/CSE curriculum
Language:TeX 1saeid-lab / ANI-ASE
A Simple code for calculating Energy, Frequencies, Thermochemistry and Optimization
Language:Jupyter Notebook 1Undigon / thermodynamic-solubility
Software implementation of a couple of my easily iterable solubility equations.
Language:C 1locuoco / stochastic-chemical-kinetics
Stochastic chemical kinetics using Gillespie algorithm and chemical master equation, application to enzyme kinetics
Language:C++ 0nikhil0165 / one_plate_mgrf
Code for solving modified Gaussian renormalized fluctuation theory for a single charged surface
Language:Python 0Code for solving modified Gaussian renormalized fluctutation theory for a system of two charged plates
Language:Python 0Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory
Language:Python 0Rastow / tcspc_plot
Visualize TCSPC data with PGFPlots & TikZ.
Language:TeX 0
