Publicacións (106) Publicacións de MARCOS MANDADO ALONSO

2024

  1. EDA-NCI: A Scientific Software to Investigate Non-covalent Interactions Combining Classical Dynamic Simulations and QM/MM Calculations

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  2. 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

    EDULEARN21 Proceedings: 13th International Conference on Education and New Learning Technologies (July 5th-6th, 2021, Online)

  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