thermochemistry
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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
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Sep 5, 2024 - Python
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the@geem-lab.
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Mar 21, 2025 - Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Mar 20, 2025 - Python
Python Multiscale Thermochemistry Toolbox (pMuTT)
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Dec 5, 2024 - Python
Stand-alone thermochemistry in python for ORCA and Gaussian.
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Oct 21, 2024 - Python
A MATLAB-GUI based open-source tool for solving gaseous combustion problems
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Mar 20, 2025 - MATLAB
Data and scripts for comprehensive benchmark of conformer relative energies
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Jul 9, 2020 - HTML
A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
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Nov 14, 2024 - C
Thermodynamics powered by Machine Learning
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May 7, 2021 - Python
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
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Jan 4, 2023 - Jupyter Notebook
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
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Jun 6, 2022 - Python
CRFlowLib is a collection of computational libraries to simulate chemically reacting flows employing ISAT algorithm.
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Jul 18, 2024 - C
PaSR-SDE is a code to simulate premixed turbulent combustion in a partially stirred reactor using stochastic mixing models.
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Jul 18, 2024 - MATLAB
Machine learning for molecular property prediction
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Oct 23, 2024 - Python
A Python based open-source tool for solving gaseous combustion problems
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Nov 14, 2024 - Python
Computation of complex chemical equilibria of perfect gases and pure condensed species in order to characterize rocket motor performance. This software intends to be a replacement for the highly useful propep while allowing more flexibility. Original author: Antoine Lefebvre
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Feb 28, 2023 - C
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
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Aug 7, 2023 - Python
Machine learning method for predicting molecular properties
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Jan 2, 2022 - Python
Data used for testing overreact. Includes data related to a manuscript in preparation.
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Feb 16, 2023
Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
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Jul 8, 2024 - Python
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