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