Publicacións (28) Publicacións de NICOLAS RAMOS BERDULLAS

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)

2023

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

    Membranes, Vol. 13, Núm. 1

  2. 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. Deciphering the Chemical Basis of Fluorescence of a Selenium-Labeled Uracil Probe when Bound at the Bacterial Ribosomal A-Site

    Chemistry - A European Journal, Vol. 27, Núm. 15, pp. 4927-4931

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

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

  3. 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

2019

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

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

  2. Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

    Nano Letters, Vol. 19, Núm. 10, pp. 7394-7399

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

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

2018

  1. Can aromaticity enhance the electron transport in molecular wires?

    Organic Electronics, Vol. 61, pp. 177-184

  2. Transmission channels in the time-energy uncertainty relation approach to molecular conductance: Symmetry rules for the electron transport in molecules

    International Journal of Quantum Chemistry, Vol. 118, Núm. 20

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. 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)

  4. Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers

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

  5. Understanding conductivity in molecular switches: A real space approach in octaphyrins

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 17, pp. 11829-11838

2015

  1. Exploring the versatility of the gCH topological electronegativity estimator

    Computational and Theoretical Chemistry, Vol. 1053, pp. 85-89

  2. 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

  3. Resonance assisted electron transport in oligophenyl conductors

    Computational and Theoretical Chemistry, Vol. 1053, pp. 263-269