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Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol

Marcelo Gonçalves Martins, Tiago da Silva Arouche, Abel F. G. Neto, Jorddy Neves Cruz, Fábio Luiz Paranhos Costa, Lindemberg Lima Fernandes, Raul Nunes de Carvalho, José Francisco da Silva Costa, Antônio Maia de Jesus Chaves Neto

2021Journal of Molecular Modeling18 citationsDOI

Topics & Concepts

ChemistryEnthalpyThermodynamicsButanolDensity functional theory2-ButanolMoleculePhysical chemistryGasolineComputational chemistryOrganic chemistryEthanolPhysicsChemical Thermodynamics and Molecular StructureFree Radicals and AntioxidantsPhase Equilibria and Thermodynamics
Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol | Litcius