2023
Matsubara dynamics approximation for generalized multi-time correlation functions
Videla P, Batista V. Matsubara dynamics approximation for generalized multi-time correlation functions. The Journal Of Chemical Physics 2023, 158: 184104. PMID: 37154285, DOI: 10.1063/5.0146654.Peer-Reviewed Original ResearchMulti-time correlation functionsSemi-classical approximationCorrelation functionsClassical dynamicsMatsubara dynamicsClassical dynamic approachQuantum Boltzmann distributionPhase-space integralsPoisson bracketsMatsubara modesExact resultsNumerical testsApproximationPhase problemClassical descriptionBoltzmann distributionChemical dynamicsBenchmark theoryPhase systemPotential showDynamicsHarmonic limitsPractical applicationsGood agreementDynamic approach
2011
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization
Xiao D, Martini LA, Snoeberger RC, Crabtree RH, Batista VS. Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization. Journal Of The American Chemical Society 2011, 133: 9014-9022. PMID: 21553881, DOI: 10.1021/ja2020313.Peer-Reviewed Original ResearchDye-sensitized solar cellsSolar cellsDesign of sensitizersInterfacial electron injectionHomogeneous catalysisMolecular sensitizersTiO2 sensitizationLigand designSpectroscopic characterizationCoumarin dyesMolecular structureAqueous conditionsMolecular adsorbatesPhotoabsorption propertiesSolar lightMolecular frameworkRobust attachmentElectron injectionSensitization propertiesImproved sensitizationSynthesisSensitizersInverse design methodologyPractical applicationsCatalysis