Search Results - "FERRER, Francisco"

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase by Cerezo, Javier, Aranda, Daniel, Avila Ferrer, Francisco José, Prampolini, Giacomo, Santoro, Fabrizio

“…We present a general mixed quantum classical method that couples classical molecular dynamics (MD) and vibronic models to compute the shape of electronic…”
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Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation by Avila Ferrer, Francisco J, Cerezo, Javier, Stendardo, Emiliano, Improta, Roberto, Santoro, Fabrizio

“…In this work we carefully investigate the relationship between computed data and experimental electronic spectra. To that end, we compare both vertical…”
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Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism by García-González, Francisco, Otero, Juan Carlos, Ávila Ferrer, Francisco J., Santoro, Fabrizio, Aranda, Daniel

“…The outstanding amplification observed in surface-enhanced Raman scattering (SERS) is due to several enhancement mechanisms, and standing out among them are…”
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Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach by Avila Ferrer, Francisco José, Improta, Roberto, Santoro, Fabrizio, Barone, Vincenzo

“…Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific…”
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Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches by Petrone, Alessio, Cerezo, Javier, Ferrer, Francisco J. Avila, Donati, Greta, Improta, Roberto, Rega, Nadia, Santoro, Fabrizio

“…We study the absorption and emission electronic spectra in an aqueous solution of N-methyl-6-oxyquinolinium betaine (MQ), an interesting dye characterized by a…”
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Remembering the Old Propensity Rules of the Electromagnetic Enhancement Mechanism of SERS: Reorientation of Pyridine on a Silver Electrode Induced by the Applied Potential by Valdivia, Samuel, García-González, Francisco, Aranda, Daniel, Ávila Ferrer, Francisco J., López-Tocón, Isabel, Soto, Juan, Otero, Juan Carlos

“…Electrochemical SERS of pyridine adsorbed on a silver electrode has been analyzed by comparing the spectra to the calculated normal Raman and resonance Raman…”
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Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures by Cerezo, Javier, Zúñiga, José, Requena, Alberto, Ávila Ferrer, Francisco J, Santoro, Fabrizio

“…When large structural displacements take place between the ground state (GS) and excited state (ES) minima of polyatomic molecules, the choice of a proper set…”
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Origin of Chiroptic Amplification in Perylene-Diimide Helicenes by Aranda, Daniel, Schuster, Nathaniel J, Xiao, Xiao, Ávila Ferrer, Francisco J, Santoro, Fabrizio, Nuckolls, Colin

“…Molecules with a large chiroptic response in the visible range are key in the design of new efficient chiral optoelectronic devices. It has recently been shown…”
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Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models by Cerezo, Javier, Avila Ferrer, Francisco J., Prampolini, Giacomo, Santoro, Fabrizio

“…We present a protocol to estimate the solvent-induced broadening of electronic spectra based on a model that explicitly takes into account the environment…”
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Computational Model for Electrochemical Surface-Enhanced Raman Scattering: Key Role of the Surface Charges and Synergy between Electromagnetic and Charge-Transfer Enhancement Mechanisms by Aranda, Daniel, García-González, Francisco, Avila Ferrer, Francisco José, López-Tocón, Isabel, Soto, Juan, Otero, Juan Carlos

“…We present a computational model for electrochemical surface-enhanced Raman scattering (EC-SERS). The surface excess of charge induced by the electrode…”
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Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations by Improta, Roberto, Ferrer, Francisco J. Avila, Stendardo, Emiliano, Santoro, Fabrizio

“…We report a thorough computational characterization of the low‐ and room‐temperature absorption and emission spectra of a series of oligothiophenes that…”
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Bacterial Keratitis Preferred Practice Pattern by Lin, Amy, Rhee, Michelle K., Akpek, Esen K., Amescua, Guillermo, Farid, Marjan, Garcia-Ferrer, Francisco J., Varu, Divya M., Musch, David C., Dunn, Steven P., Mah, Francis S.

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Unusually severe neonatal presentation of mediastinal bronchogenic cyst by Sanchez‐Ferrer, Francisco, Nso‐Roca, Ana Pilar

“…Bronchogenic cysts are rare congenital malformations that occur in adults and children, with differences in distribution and presentation. We present the case…”
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First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening by Avila Ferrer, Francisco José, Cerezo, Javier, Soto, Juan, Improta, Roberto, Santoro, Fabrizio

“…[Display omitted] •Solvent inhomogeneous broadening is described within Polarizable Continuum Model.•Also in polar solvents the spectral width is dominated by…”
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Dry Eye Syndrome Preferred Practice Pattern by Akpek, Esen K., Amescua, Guillermo, Farid, Marjan, Garcia-Ferrer, Francisco J., Lin, Amy, Rhee, Michelle K., Varu, Divya M., Musch, David C., Dunn, Steven P., Mah, Francis S.

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Live Microalgae-Based Diets as Enrichment to Improve the Nutritional Profile of the Calanoid Copepod Acartia tonsa (Dana, 1849) Nauplii by Martino, Andrea, Montero, Daniel, Roo, Javier, Holt, William Vincent, Lavorano, Silvia, Narizzano, Riccardo, Otero Ferrer, Francisco

“…Most emerging species in marine aquaculture and the aquarium industry have a sensitive and small-mouthed larval stage, and their culture is very challenging…”
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Blepharitis Preferred Practice Pattern by Amescua, Guillermo, Akpek, Esen K., Farid, Marjan, Garcia-Ferrer, Francisco J., Lin, Amy, Rhee, Michelle K., Varu, Divya M., Musch, David C., Dunn, Steven P., Mah, Francis S.

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Autism Spectrum Disorder and Associated Factors in Children in Spain, 2017: Population-Based Cross-Sectional Study by Quesada, José Antonio, Sánchez-Ferrer, Francisco, López-Pineda, Adriana

“…Objectives Autism spectrum disorder (ASD) is a neurodevelopmental disorder with biological, multicausal and polygenic origins. The true prevalence of ASD has…”
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Proving the Dual Electronic Structure of Charged Metal-Molecule Interfaces: Surface-Enhanced Raman Scattering of Cyanide Adsorbed on a Nanostructured Silver Electrode by Valdivia, Samuel, Aranda, Daniel, Ferrer, Francisco José Avila, Soto, Juan, López-Tocón, Isabel, Otero, Juan C

“…Experimental and theoretical calculations confirm, for the first time, the existence of two different kinds of electronic structures of a surface complex…”
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Risk factors for major adverse cardiovascular events in postmenopausal women: UK Biobank prospective cohort study by Bertomeu-Gonzalez, Vicente, Cordero, Alberto, Ruiz-Nodar, Juan Miguel, Sánchez-Ferrer, Francisco, López-Pineda, Adriana, Quesada, José Antonio

“…Cardiovascular risk increases during menopause, so the medical and scientific community should consider women's specific risk factors to prevent cardiovascular…”
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