Publicacions (113) Publicacions de EMILIO SAN FABIAN MAROTO

2024

  1. Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study

    Theoretical Chemistry Accounts, Vol. 143, Núm. 7

  2. Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons

    Nanomaterials, Vol. 14, Núm. 9

  3. Sulfur-substituted perylenediimides: Easy tunability of the electronic character

    Dyes and Pigments, Vol. 227

2023

  1. Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 16, pp. 11697-11706

2022

  1. On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers: an experimental and computational approach

    Journal of Materials Chemistry A, Vol. 10, Núm. 13, pp. 7271-7290

  2. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT

    Computation, Vol. 10, Núm. 2

2021

  1. Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study

    Theoretical Chemistry Accounts, Vol. 140, Núm. 2

  2. Peri -Acenoacene molecules: Tuning of the singlet and triplet excitation energies by modifying their radical character

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 41, pp. 24016-24028

  3. Probability distribution for heat exchange in plastic deformation

    Physical Review E, Vol. 104, Núm. 3

  4. Singlet-Triplet Excited-State Inversion in Heptazine and Related Molecules: Assessment of TD-DFT and ab initio Methods

    ChemPhysChem, Vol. 22, Núm. 6, pp. 553-560

2020

  1. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

    Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3590-3600

  2. Nonempirical (double-hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

    International Journal of Quantum Chemistry, Vol. 120, Núm. 11

2019

  1. Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level

    Carbon, Vol. 154, pp. 211-218

  2. Emerging DFT methods and their importance for challenging molecular systems with orbital degeneracy

    Computation, Vol. 7, Núm. 4, pp. 1-14

  3. Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties

    European Polymer Journal, Vol. 119, pp. 272-280

  4. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: An experimental and computational approach

    Journal of Materials Chemistry A, Vol. 7, Núm. 42, pp. 24239-24250

  5. Transport and optical gaps in amorphous organic molecular materials

    Molecules, Vol. 24, Núm. 3

2018

  1. Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads

    Physical Review B, Vol. 98, Núm. 15

  2. The role of topology in organic molecules: Origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 10, pp. 7112-7124

2017

  1. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?

    Journal of Physical Chemistry Letters