Tools and databases

1.CompSol: The Comprehensive Solvation databank

The Gibbs energy of solvation measures the affinity of a solute for its solvent and isthus a key property for… Read More

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2.Prediction of Critical Properties

In this project, we propose a robust deep-learning model based on a Quantitative Structure − Property Relationship (QSPR) approach for… Read More

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3.Cp=f(T) : Accurate Prediction of Heat Capacity Cp(T) for Gaseous Compounds

Reliable predictions of ideal-gas molar heat capacities at constant pressure are a cornerstone of thermodynamic modeling. In the absence of… Read More

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4.THERGAS: : a computer program for the evaluation of thermochemical data of molecules and free radicals in the gas phase

A computer program, THERGAS, for the automatic computation of ΔfH°, S° and C°p of molecules and free radicals in the… Read More

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5.Solvatation NASA

Detailed kinetic models are valuable assets for unraveling the dynamics of complex reacting systems governed by radical-chain mechanisms. They provide… Read More

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6.Estimation of rate constants for common reactions in pyrolysis and combustions

Branched alkanes make up a significant fraction of sustainable alternative fuels. The accurate chemical kinetic modeling of the pyrolysis and oxidation of those… Read More

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