thermochemistry

There are 0 repository under thermochemistry topic.

• GoodVibes

  patonlab / GoodVibes

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

  compchemdispersiongaussianquasi-harmonicrrhotemperaturethermochemistryvibrational-entropies
  Language:Python 149

• geem-lab / overreact

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

  automationchemical-kineticsclicomputational-chemistrycomputational-chemistry-logfilesdslfirst-principlesin-silicolibrarymicrokineticsmodelingoverreactpythonqrrhoquantum-tunnelingreactionsrrhothermochemistry
  Language:Python 56

• QChASM / AaronTools.py

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

  catalysiscompchemcomputational-chemistrydensity-functional-theorydftdft-calculationsgaussianir-spectraorca-quantum-chemistrypsi4pythonquantum-chemistryquantum-chemistry-automationquasi-harmonic-approximationrrhosteric-parameterssterimol-parametersthermochemistryvibrational-entropies
  Language:Python 52
• pMuTT

  VlachosGroup / pMuTT

  Python Multiscale Thermochemistry Toolbox (pMuTT)

  thermdatthermochemistrydft-to-thermdatnasa
  Language:Python 47
• combustion_toolbox

  CombustionToolbox / combustion_toolbox

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

  chemical-equilibriumthermochemistrymatlabdetonationappopen-sourceshock-wavestoolboxwindowslinuxmacoshypersonicsionizationrocketdissociationthermochemical-codecombustioncombustion-toolbox
  Language:MATLAB 35

• eljost / thermoanalysis

  Stand-alone thermochemistry in python for ORCA and Gaussian.

  thermochemistryquantum-chemistryccliborcagaussian
  Language:Python 32

• ghutchis / conformer-benchmark

  Data and scripts for comprehensive benchmark of conformer relative energies

  chemistryquantum-mechanicsmachine-learningthermochemistrydensity-functional-theoryconformers
  Language:HTML 25

• lcpp-org / crane

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

  plasmaplasma-physicsplasma-simulationplasma-chemistrythermochemistry
  Language:C 21

• soap-tastes-ok / thermo-ml

  Thermodynamics powered by Machine Learning

  thermodynamic-propertiesthermodynamicsmachine-learningartificial-intelligenceneural-networksthermochemistryenthalpyentropyheat-capacitythermodynamic-modelsthermodynamic-simulationthermodynamic-calculationsquantum-chemistrychemistrystatistics-modelingmaterials-sciencematerials-informaticsmaterials-engineeringgibbs-energyphase-diagram
  Language:Python 10

• zhaoqy1996 / TCIT_thermo

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

  smiles-stringsenthalpythermochemistry
  Language:Python 9

• geem-lab / overreact-guide

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

  pythoncliautomationlibrarydslfirst-principlescomputational-chemistryreactionschemical-kineticsthermochemistrymicrokineticsin-silicoquantum-tunnelingrrhocomputational-chemistry-logfilesqrrhoguidewebsitemodelingoverreact
  Language:Jupyter Notebook 8

• mrodobbe / chemperium

  Machine learning for molecular property prediction

  chemical-engineeringchemical-reaction-engineeringchemistrydeep-learningmachine-learningmolecular-property-predictionthermochemistrythermodynamics
  Language:Python 8
• CRFlowLib

  americocunhajr / CRFlowLib

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

  cisatthermochemistrycombustionnumerical-algorithmscomputational-mechanicscomputational-physicsdynamical-systemscomputational-chemistry
  Language:C 7
• PaSR-SDE

  americocunhajr / PaSR-SDE

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

  computational-chemistrycomputational-physicscombustioncombustion-modelscomputational-mechanicsdynamical-systemsthermochemistrynumerical-combustion
  Language:MATLAB 7

• CombustionToolbox / combustion_pytoolbox

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

  numerical-codescombustionthermochemical-codethermochemistrychemical-equilibriumchemical-equilibrium-calculationspython
  Language:Python 6

• 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

  source-codethermochemistryequilibriumcclinasa
  Language:C 5

• lmmentel / panthera

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

  pythonchemistrythermochemistryanharmonicityvibrationsenthalpyentropysolid-state-chemistrymolecules
  Language:Python 5

• mrodobbe / GauL-HDAD

  Machine learning method for predicting molecular properties

  machine-learningchemistrychemical-engineeringthermochemistry
  Language:Python 4

• geem-lab / overreact-data

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

  chemistrycomputational-chemistrycomputational-chemistry-logfilescompchemthermochemistryrrhoquasi-harmonicquasi-harmonic-approximationvibrational-entropieschemical-kineticschemical-kinetics-simulatorcatalysispythonlibraryoverreact
  3

• bobbypaton / GoodVibes

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

  gaussianorcaquantum-chemistrythermochemistryvibrational-frequencieszero-point-energy
  Language:Python 2

• 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

  liquid-heliumnanodropletsmathematicathermochemistry
  Language:Mathematica 1

• EnriquePH / EXPLOCAL

  Explosives Calculation: Compute the main theoretical characteristics of explosives.

  explosivesthermochemistrytheoretical-characteristics
  Language:HTML 1

• jjofres / debyetools

  Tools for calculation of thermodynamic properties using the Debye approximation

  pythonthermodynamicsdebyethermochemistry
  Language:PostScript 1

• moldis-group / pople

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

  density-functional-theorythermochemistry
  Language:Python 1

• stigrs / chemapps

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

  chemical-kineticschemistryconformermonte-carlo-samplingthermochemistry
  Language:C++ 1

• 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.

  google-apps-scriptscikit-learnstatistical-physicsthermochemistry
  Language:Jupyter Notebook 0

• 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

  blastingthermochemistry
  0

• mizu-bai / Netsuriki.jl

  Thermochemistry Package Implemented in Pure Julia

  juliathermochemistryunitful
  Language:Julia 0

• pcubillos / CubillosEtal2019_rate

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

  research-compendiumthermochemistry
  Language:Python