The Tandem Tool (T3) for automated chemical kinetic model development
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Aug 30, 2026 - Python
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chemical-kinetics
Here are 34 public repositories matching this topic...
Repository to create neural network architecture for dynamic chemistry reduction based on Global Pathway Selection
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Aug 28, 2026 - Python
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
python cli automation library dsl modeling first-principles computational-chemistry reactions chemical-kinetics thermochemistry overreact microkinetics in-silico quantum-tunneling rrho computational-chemistry-logfiles qrrho
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Aug 31, 2026 - Python
⚗ A package useful for chemistry written in Python
python chemistry chemical-reaction-model chemical-kinetics physical-chemistry chemical-formulas speciation
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Sep 1, 2026 - Python
A kinetic Monte Carlo program for radical polymerization kinetics.
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Aug 16, 2026 - Python
aplicação web em python para modelagem matemática, regressão não-linear e tratamento estatístico de dados físico-químicos de superfícies e cinética.
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Aug 23, 2026 - Python
ODS (oxidative desulfurization) kinetics suite — 9-model nonlinear fitting with AICc selection, TOF/TON, Arrhenius analysis with confidence intervals, and residual diagnostics, in a Streamlit app.
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Aug 16, 2026 - Python
Set up and solve reaction kinetics equations based on reaction formulas.
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Aug 16, 2026 - Python
A Python based IC engine simulator using Cantera
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Aug 15, 2026 - Python
A simple toolkit based on Stochastic Analysis to model kinetics on free energy profiles
molecular-dynamics chemical-kinetics stochastic-processes diffusion-coefficient free-energy-calculations
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Aug 3, 2026 - Python
Reproducible companion materials for the nano-dense molecular state hypothesis and persistence–stabilization framework for combustion nanoparticle inception.
clustering combustion chemical-kinetics inception physical-chemistry soot particle-simulation nucleation reactive-systems nanoparticle modeling-and-simulation
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Jul 30, 2026 - Python
Python framework for kinetic and process-level assessment of advanced oxidation processes, including water-matrix effects, oxidant utilization, and engineering interpretation.
python scientific-computing environmental-engineering chemical-kinetics process-modeling process-engineering micropollutants h2o2 wastewater-treatment water-treatment advanced-oxidation-processes reaction-kinetics radical-scavenging hydroxyl-radical ozonation
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Jul 29, 2026 - Python
Employing Magnetstein for the analysis of chemical reactions.
chemistry computational-chemistry nmr chemical-kinetics chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis
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Jun 22, 2026 - Python
Cantera study of EGR and oxy-fuel effects on methane combustion — adiabatic flame temperature, laminar flame speed, ignition delay and NOx (MKWS 2026 course project).
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Jun 15, 2026 - Python
A Python library for polymerization kinetics and related chemical engineering calculations.
reaction engineering polymer chemistry thermodynamics chemical-engineering chemical-kinetics polymerization modeling-and-simulation
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May 30, 2026 - Python
A high-performance Python library for molecular structures, thermodynamics and chemical kinetics. (Part of the RMG ecosystem)
thermodynamics chemical-engineering chemical-kinetics physical-chemistry materials-science graph-isomorphism molecular-graphs rmg chemistry-toolkit
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May 21, 2026 - Python
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
chemistry computational-chemistry chemical-kinetics catalyst chemistry-solver chemical-reactions catalysis
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Apr 24, 2026 - Python
Bayesian Uncertainty Quantification and Sensitivity Analysis for H₂ + OH → H₂O + H Reaction | 10 kinetic studies (1981-2021) | Python analysis, ML validation | Chemical kinetics | Open Science
python data-science machine-learning reproducible-research open-science combustion chemical-kinetics uncertainty-quantification sensitivity-analysis bayesian-analysis atmospheric-chemistry nist-database rate-constant arrhenius-equation hydrogen-combustion
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Dec 11, 2025 - Python
Computational Stoichiometry implementation for the 'Mathematical & Computational Chemistry' lecture at Dept. of Chemistry, Chungnam Natl. Univ.
chemistry computational-chemistry chemical-kinetics stoichiometry cnu stoichiometric-reactions chemical-reactions chungnam-national-university stoichiometric-modeling cnuchem
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Nov 29, 2025 - Python
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