Tools for doing stepwise algebra in an on paper like manner using SymPy.
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Updated
Aug 16, 2024 - Jupyter Notebook
Tools for doing stepwise algebra in an on paper like manner using SymPy.
QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
Python in the physical chemistry lab
A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
A C++ implementation of an OFDFT based molecular force field model.
Physical Chemistry Fun for Python!
⚗ A package useful for chemistry written in Python
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory
Code for solving modified Gaussian renormalized fluctutation theory for a system of two charged plates
Code for solving modified Gaussian renormalized fluctuation theory for a single charged surface
🇬🇧: 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.
Stochastic chemical kinetics using Gillespie algorithm and chemical master equation, application to enzyme kinetics
A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.
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 repository for my applied math investigations into various interdisciplinary topics
Plots for reversible first order reactions
Some summaries for lectures of the RW/CSE curriculum
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