Publicacións nas que colabora con MARCOS MANDADO ALONSO (15)

2023

  1. Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

    Chemosensors, Vol. 11, Núm. 5

2020

  1. From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- And Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses

    Journal of Physical Chemistry C, Vol. 124, Núm. 38, pp. 21063-21074

  2. Unimolecular Electrical Rectification Understood through Electron Deformation Orbitals

    Journal of Physical Chemistry C, Vol. 124, Núm. 33, pp. 17924-17931

2019

  1. A new method to analyze and understand molecular linear and nonlinear optical responses: Via field-induced functions: A straightforward alternative to sum-over-states (SOS) analysis

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 11, pp. 6274-6286

  2. Graphene molecules as platforms for SERS detection: A future perspective

    Handbook of Graphene (Wiley Blackwell), pp. 431-464

  3. Potential application of h-BNC structures in SERS and SEHRS spectroscopies: A theoretical perspective

    Sensors (Switzerland), Vol. 19, Núm. 8

2012

  1. An electron-density-based study on the ionic reactivity of 1,3-azoles

    European Journal of Organic Chemistry, pp. 2403-2413

  2. Chemical reactivity in the framework of pair density functional theories

    Journal of Computational Chemistry, Vol. 33, Núm. 13, pp. 1240-1251

2011

  1. Anion-π aromatic neutral tweezers complexes: Are they stable in polar solvents?

    Journal of Physical Chemistry A, Vol. 115, Núm. 10, pp. 2016-2025

  2. Electron density distributions of heterocycles: A shortcoming of the resonance model

    Quantum Frontiers of Atoms and Molecules (Nova Science Publishers, Inc.), pp. 343-366

  3. How does aromaticity rule the thermodynamic stability of hydroporphyrins?

    Chemistry - A European Journal, Vol. 17, Núm. 11, pp. 3274-3286

2007

  1. Nucleophilicity of indole derivatives: Activating and deactivating effects based on proton affinities and electron density properties

    Journal of Physical Chemistry A, Vol. 111, Núm. 25, pp. 5557-5562

  2. Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules

    Journal of Chemical Physics, Vol. 126, Núm. 23

2006

  1. Local aromaticity study of heterocycles using n-center delocalization indices: the role of aromaticity on the relative stability of position isomers

    Tetrahedron, Vol. 62, Núm. 52, pp. 12204-12210

  2. QTAIM study of the protonation of indole

    Chemical Physics Letters, Vol. 428, Núm. 4-6, pp. 249-254