thermochemistry

There are 29 repositories under thermochemistry topic.

  • GoodVibes

    patonlab/GoodVibes

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    Language:Python133155752

  • geem-lab/overreact

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

    Language:Python481529

  • QChASM/AaronTools.py

    Python tools for automating routine tasks encountered when running quantum chemistry computations.

    Language:Python434208
  • pMuTT

    VlachosGroup/pMuTT

    Python Multiscale Thermochemistry Toolbox (pMuTT)

    Language:Python411112923
  • combustion_toolbox

    CombustionToolbox/combustion_toolbox

    A MATLAB-GUI based open-source tool for solving gaseous combustion problems

    Language:MATLAB2421986

  • eljost/thermoanalysis

    Stand-alone thermochemistry in python for ORCA and Gaussian.

    Language:Python24475

  • ghutchis/conformer-benchmark

    Data and scripts for comprehensive benchmark of conformer relative energies

    Language:HTML23614

  • lcpp-org/crane

    A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.

    Language:C2192420

  • soap-tastes-ok/thermo-ml

    Thermodynamics powered by Machine Learning

    Language:Python10201

  • zhaoqy1996/TCIT_thermo

    Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.

    Language:Python7000

  • geem-lab/overreact-guide

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

    Language:Jupyter Notebook6072
  • CRFlowLib

    americocunhajr/CRFlowLib

    CRFlowLib is a collection of computational libraries to simulate chemically reacting flows employing ISAT algorithm.

    Language:C5102
  • PaSR-SDE

    americocunhajr/PaSR-SDE

    PaSR-SDE is a code to simulate premixed turbulent combustion in a partially stirred reactor using stochastic mixing models.

    Language:MATLAB5101

  • CombustionToolbox/combustion_pytoolbox

    A Python based open-source tool for solving gaseous combustion problems

    Language:Python52134

  • lmmentel/panthera

    Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.

    Language:Python5301

  • mrodobbe/GauL-HDAD

    Machine learning method for predicting molecular properties

    Language:Python4101

  • a-lberto/cpropep-git

    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

    Language:C3103

  • mrodobbe/chemperium

    Machine learning for molecular property prediction

    Language:Python3151

  • geem-lab/overreact-data

    Data used for testing overreact. Includes data related to a manuscript in preparation.

    2012

  • bobbypaton/GoodVibes

    Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections

    Language:Python1000

  • ElsevierSoftwareX/SOFTX-D-21-00048

    HeNDS: A program for calculating average Helium NanoDroplet Sizes. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711021000480

    Language:Mathematica110

  • EnriquePH/EXPLOCAL

    Explosives Calculation: Compute the main theoretical characteristics of explosives.

    Language:HTML1100

  • jjofres/debyetools

    Tools for calculation of thermodynamic properties using the Debye approximation

    Language:PostScript1100

  • moldis-group/pople

    Content for the site https://moldis-group.github.io/pople/

    Language:Python1004

  • stigrs/chemapps

    ChemApps provides a suite of utility tools and programs for thermochemistry and chemical kinetics

    Language:C++1200

  • brendangerardlucas/thermo_pah

    Statistical analysis of the thermochemistry of polycyclic aromatic hydrocarbons (PAHs) with google AppsScript and Scikit-learn based on calculations by Blanquart and Pitsch.

    Language:Jupyter Notebook0200

  • FGBASTANTE/Utils_EME_Blast

    Utilidades docentes para las prácticas de las asignaturas de explosivos y voladuras impartidas en las titulaciones de Minas de la Escuela de Minas y Energía de la Universidad de Vigo

    0100

  • mizu-bai/Netsuriki.jl

    Thermochemistry Package Implemented in Pure Julia

    Language:Julia0100

  • pcubillos/CubillosEtal2019_rate

    Compendium for Cubillos et al. (2019): Towards More Reliable Analytic Thermochemical-Equilibrium Abundances

    Language:Python30