2024
A Resilient Platform for the Discrete Functionalization of Gold Surfaces Based on N‑Heterocyclic Carbene Self-Assembled Monolayers
Palasz J, Long Z, Meng J, Videla P, Kelly H, Lian T, Batista V, Kubiak C. A Resilient Platform for the Discrete Functionalization of Gold Surfaces Based on N‑Heterocyclic Carbene Self-Assembled Monolayers. Journal Of The American Chemical Society 2024, 146: 10489-10497. PMID: 38584354, DOI: 10.1021/jacs.3c14113.Peer-Reviewed Original ResearchN-heterocyclic carbeneSelf-assembled monolayersCalculations of vibrational spectraAu(I) complexesLigand exchange reactionFunctionalization of gold surfacesX-ray photoelectron spectroscopyDensity functional theoryExperimental spectroscopic signaturesSurface-enhanced Raman spectroscopyVibrational spectraBinding geometryFunctional theoryBinding modePhotoelectron spectroscopyExchange reactionGold surfaceOn-surfaceSpectroscopic signaturesRaman spectroscopyX-rayAmbient conditionsCarbeneSpectroscopyAcid-base
2018
Atmospheric β‑Caryophyllene-Derived Ozonolysis Products at Interfaces
Bé A, Chase H, Liu Y, Upshur M, Zhang Y, Tuladhar A, Chase Z, Bellcross A, Wang H, Wang Z, Batista V, Martin S, Thomson R, Geiger F. Atmospheric β‑Caryophyllene-Derived Ozonolysis Products at Interfaces. ACS Earth And Space Chemistry 2018, 3: 158-169. DOI: 10.1021/acsearthspacechem.8b00156.Peer-Reviewed Original ResearchΒ-caryophyllene oxidation productsSecondary organic materialOxidation productsVibrational sum frequency generation spectroscopyΒ-caryophyllene aldehydeSum frequency generation spectroscopyDensity functional theory calculationsSurface vibrational spectraFrequency generation spectroscopyGas-phase moleculesSame oxidation productsFunctional theory calculationsSurface tension depressionCaryophyllonic acidOrganic synthesisSOA particlesSFG spectroscopyPolar moietiesOzonolysis productsGeneration spectroscopyAerosol synthesisTheory calculationsVibrational spectraQuartz surfaceChemical originCO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields
Clark M, Ge A, Videla P, Rudshteyn B, Miller C, Song J, Batista V, Lian T, Kubiak C. CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields. Journal Of The American Chemical Society 2018, 140: 17643-17655. PMID: 30468391, DOI: 10.1021/jacs.8b09852.Peer-Reviewed Original ResearchInterfacial electric fieldSum frequency generation spectroscopyStark tuning rateReduction catalystAu electrodePotential-dependent frequency shiftNew catalytic electrodesCO2 reduction catalystsGold electrode surfaceFrequency generation spectroscopySite of CODensity functional theoryMolecular catalystsCatalytic electrodesElectrode surfaceCarbonyl ligandsHeterogeneous catalystsTuning rateSemiconductor electrodesGeneration spectroscopyInterfacial fieldSFG spectraCatalystVibrational spectraExperimental frequency shifts
2016
Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica
Ho J, Psciuk B, Chase H, Rudshteyn B, Upshur M, Fu L, Thomson R, Wang H, Geiger F, Batista V. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica. The Journal Of Physical Chemistry C 2016, 120: 12578-12589. DOI: 10.1021/acs.jpcc.6b03158.Peer-Reviewed Original ResearchMolecular dynamics simulationsΑ-pineneSum frequency generation spectroscopyDynamics simulationsHeterogeneous catalytic pathwayClassical molecular dynamics simulationsSum Frequency Generation StudyFrequency generation spectroscopyVan der Waals contactsFour-membered ringVibrational sum frequency generation studyAdsorption modePrimary oxidantSilica surfaceStrained hydrocarbonsCatalytic pathwayFine chemicalsAdsorption statesGeneration spectroscopyVibrational spectraMethylene groupWaals contactsVapor interfaceVibrational modesRotational diffusion constants
2015
Accurate Line Shapes from Sub‑1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α‑Pinene at Room Temperature
Mifflin A, Velarde L, Ho J, Psciuk B, Negre C, Ebben C, Upshur M, Lu Z, Strick B, Thomson R, Batista V, Wang H, Geiger F. Accurate Line Shapes from Sub‑1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α‑Pinene at Room Temperature. The Journal Of Physical Chemistry A 2015, 119: 1292-1302. PMID: 25647092, DOI: 10.1021/jp510700z.Peer-Reviewed Original ResearchConceptsVibrational spectroscopySum frequency generation vibrational spectroscopyGeneration vibrational spectroscopySum frequency generation spectraMolecular dynamics calculationsΑ-pineneVibrational energy relaxationSFG spectroscopyRoom temperaturePhase-resolved spectraAccurate line shapesVibrational spectraFourier transformMolecular surfaceHigh spectral resolutionSpectroscopyRaman spectraDynamics calculationsSame moleculeCommon terpenesNew spectroscopyVibrational coherenceEnergy relaxationGeneration spectraSpectral lines