⛰️🌡️ A tool for empirical Arrhenius equation fitting for thermally-induced physicochemical processes
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Jul 18, 2023 - Python
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arrhenius-equation
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Physics-based microkinetic and surrogate modeling framework linking periodic DFT energetics to regime-dependent catalytic performance, apparent activation energy, and extrapolation-aware rate control analysis.
python density-functional-theory kinetic-modeling microkinetics surface-science catalysis reaction-engineering heterogeneous-catalysis arrhenius-equation
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Mar 9, 2026 - Python
Repositorio para los notebooks y scripts usados en el Meetup de Introducción y Conceptos Básicos de Python para Ingenieros Químicos, realizado con Platzi Campus Rep
python meetup chemical-engineering van-der-waals michaelis-menten antoine-equation soaveredlichkwong arrhenius-equation
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Aug 14, 2022 - Jupyter Notebook
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
Formulation Time Machine is an AI-powered simulation framework designed to predict the lifecycle of complex chemical formulations. By applying first-order kinetics and Arrhenius-based temperature acceleration, the engine forecasts when a product will fail commercial stability standards.
computational-chemistry scientific-computing kinetic-modeling arrhenius-equation shelf-life-prediction stability-testing dermatological-science digital-twin-modeling
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Apr 23, 2026 - Python
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