Publications (48) FRANCISCO JOSE AVILA FERRER publications

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2024

  1. Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 9, pp. 3850-3863

  2. Remembering the Old Propensity Rules of the Electromagnetic Enhancement Mechanism of SERS: Reorientation of Pyridine on a Silver Electrode Induced by the Applied Potential

    Journal of Physical Chemistry C, Vol. 128, Núm. 30, pp. 12566-12574

2022

  1. Computational Model for Electrochemical Surface-Enhanced Raman Scattering: Key Role of the Surface Charges and Synergy between Electromagnetic and Charge-Transfer Enhancement Mechanisms

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 11, pp. 6802-6815

  2. Voltage selection of physisorbed or chemisorbed 4-cyanobenzoate on a nanostructured silver electrode and the dual electronic structure of charged metal–molecule hybrids

    Applied Surface Science, Vol. 579

2021

  1. Origin of Chiroptic Amplification in Perylene-Diimide Helicenes

    Journal of Physical Chemistry C, Vol. 125, Núm. 4, pp. 2554-2564

2020

  1. Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method to Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 2, pp. 1215-1231

  2. Proving the Dual Electronic Structure of Charged Metal-Molecule Interfaces: Surface-Enhanced Raman Scattering of Cyanide Adsorbed on a Nanostructured Silver Electrode

    Journal of Physical Chemistry C, Vol. 124, Núm. 32, pp. 17632-17639

2019

  1. Conical intersections and intersystem crossings explain product formation in photochemical reactions of aryl azides

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 5, pp. 2389-2396

  2. The Intriguing Case of the One-Photon and Two-Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave-Function Methods

    ChemPhotoChem, Vol. 3, Núm. 9, pp. 778-793

  3. Theoretical approaches for modeling the effect of the electrode potential in the SERS vibrational wavenumbers of pyridine adsorbed on a charged silver surface

    Frontiers in Chemistry, Vol. 7, Núm. JUN

2018

  1. A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 34, pp. 21864-21880

  2. An MS-CASPT2 study of the photodecomposition of 4-methoxyphenyl azide: Role of internal conversion and intersystem crossing

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 11, pp. 7764-7771

  3. Charge transfer at the nanoscale and the role of the out-of-plane vibrations in the selection rules of surface-enhanced Raman scattering

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 46, pp. 29430-29439

  4. Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

    Chirality, Vol. 30, Núm. 6, pp. 730-743

2017

  1. Comment on "elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential" by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phys., 2017, 19, 7833

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 40, pp. 27888-27891

2016

  1. An approach to the electronic structure of molecular junctions with metal clusters of atomic thickness

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 39, pp. 27179-27184

  2. Analysis of the Potential Dependent Surface-Enhanced Raman Scattering of p-Aminothiophenol on the Basis of MS-CASPT2 Calculations

    Journal of Physical Chemistry C, Vol. 120, Núm. 34, pp. 19322-19328

  3. Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies

    Theoretical Chemistry Accounts, Vol. 135, Núm. 12

  4. The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study

    Theoretical Chemistry Accounts, Vol. 135, Núm. 6

2015

  1. Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches

    Journal of Physical Chemistry A, Vol. 119, Núm. 21, pp. 5426-5438