Publicacións (105) Publicacións de MARCOS MANDADO ALONSO

2024

  1. Molecular Graphene Nanoribbon Junctions

    Journal of the American Chemical Society, Vol. 146, Núm. 6, pp. 3963-3973

2023

  1. Automatic characterization of drug/amino acid interactions by energy decomposition analysis

    Theoretical Chemistry Accounts, Vol. 142, Núm. 6

  2. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 3, pp. 882-897

  3. Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives

    Inorganic chemistry, Vol. 62, Núm. 40, pp. 16523-16537

  4. MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

    Journal of Computational Chemistry, Vol. 44, Núm. 4, pp. 516-533

  5. On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

    Membranes, Vol. 13, Núm. 1

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

    Chemosensors, Vol. 11, Núm. 5

2022

  1. Confinement on the optical response in h-BNCs: Towards highly efficient SERS-active 2D substrates

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 266

2021

  1. A Highly Efficient Neutral Anion Receptor in Polar Environments by Synergy of Anion-πInteractions and Hydrogen Bonding

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 9, pp. 4455-4461

  2. Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 36, pp. 20533-20540

  3. On the adsorption affinity of graphene and white graphene sheets by dioxin-like pollutants

    International Journal of Quantum Chemistry, Vol. 121, Núm. 9

  4. Teaching quantum chemistry in times of pandemic

    EduLearn 21 Proceedings: 13th International Conference on Education and New Learning Technologies Online Conference. 5-6 July, 2021.

  5. The effect of spin polarization on the electron transport of molecular wires with diradical character

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 8, pp. 4777-4783

  6. Tracking the Transition from Pericyclic to Pseudopericyclic Reaction Mechanisms Using Multicenter Electron Delocalization Analysis: The [1,3] Sigmatropic Rearrangement

    Journal of Physical Chemistry A, Vol. 125, Núm. 37, pp. 8337-8344

2020

  1. Clar Goblet and Aromaticity Driven Multiradical Nanographenes

    Chemistry - A European Journal, Vol. 26, Núm. 68, pp. 16138-16143

  2. Detecting Molecular Plasmons by Means of Electron Density Descriptors

    Journal of Physical Chemistry C, Vol. 124, Núm. 2, pp. 1585-1593

  3. 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

  4. 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. Anti-ohmic single molecule electron transport: Is it feasible?

    Nanoscale Advances, Vol. 1, Núm. 5, pp. 1901-1913