We propose a particle MCMC sampler to learn the kinetic parameters of a chemical system, specifically the adsorption and desorption of CO on Pd(111).
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Updated
May 11, 2024 - MATLAB
We propose a particle MCMC sampler to learn the kinetic parameters of a chemical system, specifically the adsorption and desorption of CO on Pd(111).
Python version of the amazing Reaction Mechanism Generator (RMG).
Computational Methods in Chemical Engineering (UMass Lowell, Spring 2024); Prof. Valmor F. de Almeida.
Automated reaction pathway search for gas-phase molecules
COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.
C and Python interface for the OpenSMOKE++ library
Newtonian mechanics model for C. elegans locomotion
R package for fitting kinetic models with one or more state variables to chemical degradation data
Visualizing the Equilibrium and Kinetics of Protein-Ligand Binding and Competitive Binding
An Open-Source Python Package to Facilitate Research in Biomechanics
Toolbox for including enzyme constraints on a genome-scale model.
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
The open source initiative for anonymized, elite-level athletic motion capture data. Run by Driveline Baseball.
Simple tools for obtaining time from biased molecular dynamics simulations
This package utilises the Šesták–Berggren equation alongside the Arrhenius equation to make a simple and consistent way for a user to carry out the calculations and predictions required by accelerated stability studies.
Julia package to facilitate the construction of JumpProblems on graphs.
Rapid determination of experimental sorption isotherms from non-equilibrium sorption kinetics
The Tandem Tool (T3) for automated chemical kinetic model development
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