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sinagilassi/README.md

👋 Hi, I’m @sinagilassi

I specialize in the modeling and optimization of chemical processes, with a strong foundation in mass and energy balances, kinetic modeling, and numerical analysis. My passion for chemistry has led me to apply Density Functional Theory (DFT) to investigate catalytic reaction mechanisms at the molecular level. I am also deeply interested in the integration of Machine Learning (ML) with chemical engineering, particularly for applications in reaction modeling and process optimization. Beyond research, I actively develop computational tools and scientific software to enhance the understanding and simulation of complex chemical systems.

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  1. mozichem-hub mozichem-hub Public

    A modular Python toolkit for creating MCP modules tailored to chemical engineering and chemistry workflows.

    Python 5 3

  2. PyThermoDB PyThermoDB Public

    Python Thermodynamics Databook to easily build and quickly access essential thermodynamic data.

    Python 2

  3. GaussParse GaussParse Public

    Parse Gaussian Output Files

    Jupyter Notebook 2 1

  4. PyReactSim PyReactSim Public

    PyReactSim is a Python Package for Modeling Chemical Reactors.

    Python 2

  5. PubChemQuery PubChemQuery Public

    Quickly find chemical information using the PubChem API

    Python 2

  6. PyMolinfo PyMolinfo Public

    Advanced molecular analysis by converting molecular structures into graph representations.

    Jupyter Notebook 2