2017
Charge Transport and Rectification in Donor–Acceptor Dyads
Hedström S, Matula A, Batista V. Charge Transport and Rectification in Donor–Acceptor Dyads. The Journal Of Physical Chemistry C 2017, 121: 19053-19062. DOI: 10.1021/acs.jpcc.7b05749.Peer-Reviewed Original ResearchFrontier orbitalsConjugated donor–acceptor systemA systemDensity functional theory levelDonor-acceptor dyadsDonor-acceptor systemsAppropriate transport propertiesGold electrodeA dyadsMolecular conformationTransport propertiesMolecular junctionsTheory levelRational designPhotovoltaic devicesCharge transportStructure-function relationshipsChemical compositionLarge rectification ratioOrbitalsFundamental physical insightsMolecular levelRectification propertiesRectification ratioFermi levelThermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten–Alkylidyne Complexes
Rudshteyn B, Vibbert H, May R, Wasserman E, Warnke I, Hopkins M, Batista V. Thermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten–Alkylidyne Complexes. ACS Catalysis 2017, 7: 6134-6143. DOI: 10.1021/acscatal.7b01636.Peer-Reviewed Original ResearchTungsten alkylidyne complexesRedox propertiesOxidation potentialGas-phase ionization energiesKey frontier orbitalsDensity functional theory levelX bond lengthsFree energy calculationsSolvation free energy differencesAlkylidyne ligandFrontier orbitalsHOMO energyFree energy differenceBond lengthsObserved linear correlationRedox potentialTheory levelEnergy calculationsIonization energyEnergy differenceComplexesStructural factorsElectrochemistryGood descriptorLinear correlation
2016
Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces
Ge A, Rudshteyn B, Psciuk B, Xiao D, Song J, Anfuso C, Ricks A, Batista V, Lian T. Surface-Induced Anisotropic Binding of a Rhenium CO2‑Reduction Catalyst on Rutile TiO2(110) Surfaces. The Journal Of Physical Chemistry C 2016, 120: 20970-20977. DOI: 10.1021/acs.jpcc.6b03165.Peer-Reviewed Original ResearchVibrational sum frequency generation spectroscopySum frequency generation spectroscopyCO2 reduction catalystsDensity functional theory levelFrequency generation spectroscopyHigh surface coverageProper hydrogen bondingHydrogen bondingCarboxylate groupsSingle-crystalline TiO2Water moleculesGeneration spectroscopyTheory levelSurface coverageSFG intensityOptical anisotropyIsotropic distributionAnisotropic distributionRing angleCatalystNearest-neighbor effectsMoleculesPlane rotationSurfaceTilt angle
2013
Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II. The Journal Of Physical Chemistry B 2013, 117: 6217-6226. PMID: 23570540, PMCID: PMC3753004, DOI: 10.1021/jp403321b.Peer-Reviewed Original ResearchConceptsOxomanganese complexesElectron transferOxygen-evolving complexComplexes 6Electrostatic effectsΜ-oxo bridgeDensity functional theory levelTerminal water ligandsBiomimetic oxomanganese complexesPhotosystem IIOxidation state transitionsContinuum electrostatic modelWater ligandsLigand substituentsOxidation midpoint potentialsOxo bridgeCalculated pKaProton transferElectrostatic interactionsTheory levelElectrostatic contributionMidpoint potentialMn oxidationElectrostatic modelFree energy
2011
Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media
Xiao D, Prémont-Schwarz M, Nibbering E, Batista V. Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media. The Journal Of Physical Chemistry A 2011, 116: 2775-2790. PMID: 22044113, DOI: 10.1021/jp208426v.Peer-Reviewed Original ResearchElectronic excitationFrequency shiftVibrational frequency shiftsMid-infrared pump-probe spectroscopyPerturbative treatmentPump-probe spectroscopyDielectric responseDensity functional theory levelB3LYP/TZVPVibrational motionSolvent-induced frequency shiftsDielectric mediumLow dielectric mediumTheoretical modelingSolvatochromic shiftsTheory levelExcitationNaphthol chromophoreNonpolar/Solvatochromic effectTime scalesTheoretical valuesPolar solventsShiftOH