2014
High-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
2012
Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFG)
Anfuso C, Xiao D, Ricks A, Negre C, Batista V, Lian T. Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFG). The Journal Of Physical Chemistry C 2012, 116: 24107-24114. DOI: 10.1021/jp307406j.Peer-Reviewed Original ResearchVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsFrequency generation spectroscopyReduction catalystGeneration spectroscopyTiO2 semiconductor surfaceMolecular tilt angleSingle crystal surfacesAverage molecular orientationHeterogeneous electrocatalystsAnchoring groupOverall catalytic efficiencyElectrode surfaceRe centerΣ-bondMolecular linkersCO2 moleculesMolecular conformationMethylene groupMolecular orientationSuch complexesCatalytic efficiencyCatalystCrystal surface