ACS Earth and Space Chemistry · 2022 · 25 citations · 83 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsChemical ThermodynamicsMolecular Orbital TheoryPhotochemistryPotential Energy SurfacesReaction PathwaysAb Initio Potential Energy SurfacesAtmospheric Oxidation ChemistryElectronic Structure DeterminationMolecular Potential Energy SurfacesPhotochemical ProcessesPotential Energy Surface AnalysisPotential Energy Surface ScansTemperature Dependence Of Rate Coefficients
over the 50-300 K range) and BFs have been used in a photochemical model of Titan's atmosphere to simulate the effect of the title reaction on the species abundance (including any new products formed) as a function of the altitude.
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A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations
Natural Sciences, Chemistry, Physics +11
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell, Donald Curtis, David Lonie et al. · Journal of Cheminformatics · 2012 · 10.4K citations · Full text