Publications (36) Publications de DANIEL ARANDA RUIZ

2024

  1. Aggregation of One-Dimensional Wires: The Case of Long Oligoynes

    Angewandte Chemie - International Edition, Vol. 63, Núm. 38

  2. 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

  3. Neutral and Anion Species of Quinoidal Thienothiophene Diketopyrrolopyrroles Display a Common Aggregation Mode

    Chemistry - A European Journal, Vol. 30, Núm. 56

  4. 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

  5. The key role of chirality and peripheral substitution in the columnar organization of bowl-shaped subphthalocyanines

    Chemical Science, Vol. 15, Núm. 34, pp. 13760-13767

  6. Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 1, pp. 307-322

  7. Voltage tuning of photoinduced charge transfer resonances between 2,2′-bipyridine and a nanostructured silver electrode

    Applied Surface Science, Vol. 646

2023

  1. Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2-methylpyrazine adsorbed on a nanostructured silver electrode

    Journal of Raman Spectroscopy, Vol. 54, Núm. 2, pp. 150-158

  2. Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 7, pp. 2075-2091

  3. Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes

    Journal of chemical theory and computation, Vol. 19, Núm. 17, pp. 5938-5957

  4. Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach

    Theoretical Chemistry Accounts, Vol. 142, Núm. 11

  5. Thermodynamics of the self-assembly of N-annulated perylene bisimides in water. Disentangling the enthalpic and entropic contributions

    Organic Chemistry Frontiers, Vol. 10, Núm. 8, pp. 1959-1967

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. How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 6, pp. 3718-3736

  3. Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine

    Journal of Physical Chemistry A, Vol. 126, Núm. 41, pp. 7468-7479

  4. ON/OFF Spiroconjugation through Peripheral Functionalization: Impact on the Reactivity and Chiroptical Properties of Spirobifluorenes

    ChemPlusChem, Vol. 87, Núm. 6

2021

  1. A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 31, pp. 16551-16563

  2. Chirality Amplified: Long, Discrete Helicene Nanoribbons

    Journal of the American Chemical Society, Vol. 143, Núm. 2, pp. 983-991

  3. Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 246

  4. Dual synergistic modulation of photo-induced electron transfer processes between molecules and gold nanopillars for ultrasensitive plasmon-enhanced Raman scattering

    Journal of Materials Chemistry C, Vol. 9, Núm. 28, pp. 8842-8848