Publicacións (18) Publicacións de DIEGO LOPEZ CARBALLEIRA

2024

  1. High throughput selection of organic cathode materials

    Journal of Computational Chemistry, Vol. 45, Núm. 5, pp. 264-273

2023

  1. Computational selection of singlet fission colorants

    Computational and Theoretical Chemistry, Vol. 1229

  2. Singlet Fission Driven by Excited-State Intramolecular Proton Transfer (ESIPT+SF): A (TD)DFT Study

    ChemPhotoChem, Vol. 7, Núm. 7

2022

  1. Effect of oligothiophene spacer length on photogenerated charge transfer from perylene diimide to boron-doped diamond electrodes

    Solar Energy Materials and Solar Cells, Vol. 248

2021

  1. A new protocol for the identification of singlet fission sensitizers through computational screening

    Journal of Computational Chemistry, Vol. 42, Núm. 31, pp. 2241-2249

  2. Revisiting the electronic nature of nanodiamonds

    Diamond and Related Materials, Vol. 120

2020

  1. Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

    Diamond and Related Materials, Vol. 108

  2. Photogenerated charge collection on diamond electrodes with covalently linked chromophore monolayers

    Electrochimica Acta, Vol. 337

2019

  1. Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 15, pp. 7941-7952

2018

  1. Potential Use of Squarates and Croconates as Singlet Fission Sensitizers

    ChemPhysChem, Vol. 19, Núm. 17, pp. 2224-2233

2017

  1. Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study

    Theoretical Chemistry Accounts, Vol. 136, Núm. 3

  2. Theoretical design of conjugated diradicaloids as singlet fission sensitizers: Quinones and methylene derivatives

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 44, pp. 30227-30238

2016

  1. A computational study of the interaction of graphene structures with biomolecular units

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 22, pp. 15312-15321

  2. Can single graphene nanodisks be used as Raman enhancement platforms?

    RSC Advances, Vol. 6, Núm. 75, pp. 71397-71403

  3. Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals

    Journal of Molecular Modeling, Vol. 22, Núm. 4

  4. Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine-Ag-20 system

    9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)

2015

  1. On the mechanism responsible of Raman enhancement on carbon allotropes surfaces: The role of molecule-surface vibrational coupling in SERS

    Journal of Raman Spectroscopy, Vol. 46, Núm. 12, pp. 1205-1214

  2. Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system

    Theoretical Chemistry Accounts, Vol. 134, Núm. 5, pp. 1-13