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
2013
Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel β‑Sheets at Interfaces
Fu L, Xiao D, Wang Z, Batista VS, Yan EC. Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel β‑Sheets at Interfaces. Journal Of The American Chemical Society 2013, 135: 3592-3598. PMID: 23394622, PMCID: PMC9208335, DOI: 10.1021/ja3119527.Peer-Reviewed Original ResearchConceptsD exchangeChiral sum frequency generation (SFG) spectroscopySum frequency generation spectroscopyHydrogen/deuterium exchangeSurface-selective methodFrequency generation spectroscopyVibrational modesAir/water interfaceAb initio simulationsWater OD stretch bandsH bondsPeptide backboneGeneration spectroscopyN stretchBulk solutionProton exchangeD stretchWater interfaceAntiparallel β-sheetDeuterium exchangeStretch bandFourier transformMass spectroscopyInitio simulations
2000
Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole
Guallar V, Batista V, Miller W. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)–oxazole. The Journal Of Chemical Physics 2000, 113: 9510-9522. DOI: 10.1063/1.1321049.Peer-Reviewed Original ResearchPotential energy surfaceExcited state potential energy surfacesFull-dimensional potential energy surfaceEnergy surfaceFull quantum mechanical calculationsSemiclassical molecular dynamics simulationsState potential energy surfaceProton transferVibrational energy redistributionProton transfer dynamicsQuantum mechanical calculationsSemiclassical initial value representation methodIntramolecular proton transferPlane vibrational modesSemiclassical resultsMolecular dynamics simulationsEnergy redistributionMechanical calculationsQuantum chemistryTransfer dynamicsCIS levelTautomerization reactionVibrational modesIsotopic substitutionDynamics simulations