2023
The landscape of computational approaches for artificial photosynthesis
Yang K, Kyro G, Batista V. The landscape of computational approaches for artificial photosynthesis. Nature Computational Science 2023, 3: 504-513. PMID: 38177419, DOI: 10.1038/s43588-023-00450-1.Peer-Reviewed Original Research
2014
Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
Ding W, Negre C, Vogt L, Batista V. Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal Of Chemical Theory And Computation 2014, 10: 3393-3400. PMID: 26588307, DOI: 10.1021/ct5004687.Peer-Reviewed Original ResearchDye-sensitized solar cellsFrontier orbitalsDensity functional theoryInterfacial electron transferLow bias potentialNonequilibrium Green's function formalismMolecular assembliesElectron transferElectronic rectificationOrbital leadsFunctional theoryCharge transportFermi levelBias potentialSolar cellsOrbitalsSimple design principlesElectron densityTransport propertiesSuppress recombinationFunction formalismDesign principlesAsymmetric characterGreen's function formalismDominant contributionHigh-Conductance Conformers in Histograms of Single-Molecule Current–Voltage Characteristics
Ding W, Negre C, Vogt L, Batista V. High-Conductance Conformers in Histograms of Single-Molecule Current–Voltage Characteristics. The Journal Of Physical Chemistry C 2014, 118: 8316-8321. DOI: 10.1021/jp503193m.Peer-Reviewed Original ResearchOptimal charge transport propertiesFavorable electronic couplingSingle molecular junctionCharge transport propertiesBroadening of bandsBreak-junction experimentsMolecular assembliesMolecular conductanceChemical stabilityElectronic couplingMolecular conformationTransport propertiesMolecular junctionsSingle moleculesRational designMolecular orientationExperimental transport propertiesCharge transportElectronic statesMinimum energy configurationNonequilibrium Green's function methodConformationMoleculesEnergy configurationComputational methodology
2009
Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes
Rego L, da Silva R, Freire J, Snoeberger R, Batista V. Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes. The Journal Of Physical Chemistry C 2009, 114: 1317-1325. DOI: 10.1021/jp9094479.Peer-Reviewed Original ResearchVisible light sensitizationSurface complexesAb initio DFT molecular dynamics simulationsLight sensitizationDFT molecular dynamics simulationsTransient electronic excitationsInterfacial electron transferInterfacial electron injectionTiO2 anatase (101) surfaceMolecular dynamics simulationsTris complexesMolecular assembliesElectron transferAlq3 complexesElectronic excitationTiO2 surfaceCovalent attachmentDynamics simulationsElectron injectionPair recombinationComplexesHost substrateSignificant interestOligothiophenesDerivatization