Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
Cerezo, Javier, Aranda, Daniel, Avila Ferrer, Francisco José, Prampolini, Giacomo, Santoro, Fabrizio
Published in Journal of chemical theory and computation (11.02.2020)
Published in Journal of chemical theory and computation (11.02.2020)
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Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
JOSE AVILA FERRER, Francisco, IMPROTA, Roberto, SANTORO, Fabrizio, BARONE, Vincenzo
Published in Physical chemistry chemical physics : PCCP (14.10.2011)
Published in Physical chemistry chemical physics : PCCP (14.10.2011)
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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
Aranda, Daniel, García-González, Francisco, Avila Ferrer, Francisco José, López-Tocón, Isabel, Soto, Juan, Otero, Juan Carlos
Published in Journal of chemical theory and computation (08.11.2022)
Published in Journal of chemical theory and computation (08.11.2022)
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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
Valdivia, Samuel, Aranda, Daniel, Ferrer, Francisco José Avila, Soto, Juan, López-Tocón, Isabel, Otero, Juan C
Published in Journal of physical chemistry. C (13.08.2020)
Published in Journal of physical chemistry. C (13.08.2020)
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Analysis of the Potential Dependent Surface-Enhanced Raman Scattering of p‑Aminothiophenol on the Basis of MS-CASPT2 Calculations
Lopez-Ramirez, Maria Rosa, Aranda Ruiz, Daniel, Avila Ferrer, Francisco José, Centeno, Silvia P, Arenas, Juan F, Otero, Juan C, Soto, Juan
Published in Journal of physical chemistry. C (01.09.2016)
Published in Journal of physical chemistry. C (01.09.2016)
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First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
Avila Ferrer, Francisco José, Cerezo, Javier, Soto, Juan, Improta, Roberto, Santoro, Fabrizio
Published in Computational and theoretical chemistry (15.07.2014)
Published in Computational and theoretical chemistry (15.07.2014)
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Quantum-classical effective-modes dynamics of the pi pi super() arrow right n pi super() decay in 9H-adenine. A quadratic vibronic coupling model
Picconi, David, Avila Ferrer, Francisco Jose, Improta, Roberto, Lami, Alessandro, Santoro, Fabrizio
Published in Faraday discussions (01.07.2013)
Published in Faraday discussions (01.07.2013)
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Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectraElectronic supplementary information (ESI) available: Additional discussion on differences in VH and AH normal modes. Transition dipoles at ground- and excited-state geometries and their estimates from linear interpolation. S0 and S1 (VH and AH) 1D energy profiles in pyrazine along the S1 mode featuring an imaginary frequency. Fig. 2, 3, and 6 after removing the y-axis o
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