2023
Binding and Orientation of Carbamate Pesticides on Silica Surfaces
Bromley L, Videla P, Cartagena-Brigantty J, Batista V, Velarde L. Binding and Orientation of Carbamate Pesticides on Silica Surfaces. The Journal Of Physical Chemistry C 2023, 127: 8399-8410. DOI: 10.1021/acs.jpcc.3c02312.Peer-Reviewed Original ResearchSilica surfaceCarbamate pesticidesVibrational sum frequency generation spectroscopySum frequency generation spectroscopyHydrogen-bonding interactionsFrequency generation spectroscopyHydrophilic silica surfaceAdsorption of carbarylCharacterization of interactionsAerosol interfacesSurface silanolsGeneration spectroscopyCarbaryl moleculeSurface water contaminantsCarbamate groupSilica/air interfaceWater contaminantsAromatic ringPotential degradation mechanismsEnvironmental relevanceDegradation mechanismSpecific interactionsMineral particlesAtomistic simulationsPesticides
2013
Nonlinear intrinsic variables and state reconstruction in multiscale simulations
Dsilva CJ, Talmon R, Rabin N, Coifman RR, Kevrekidis IG. Nonlinear intrinsic variables and state reconstruction in multiscale simulations. The Journal Of Chemical Physics 2013, 139: 184109. PMID: 24320256, DOI: 10.1063/1.4828457.Peer-Reviewed Original ResearchHigh-dimensional simulation dataLow-dimensional descriptionSimulation dataEnzyme reaction networksSlow time scaleStochastic simulationMeasurement noisePartial observationsPhysical phenomenaMultiscale simulationsReaction networksIntrinsic variablesSimulation ensemblesAlanine dipeptideSimulationsState reconstructionEnsembleProcess variabilityTime scalesAtomistic simulationsVariablesNoiseApproachSimple features
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