1. H. Vázquez
    Toward Density-Functional Theory-Based Structure–Conductance Relationships in Single Molecule Junctions
    Journal of Physical Chemistry Letters 13 (2022) 9326-9331.
  2. Shintaro Fujii, E. Montes Muñoz, Haruna Cho, Yi Yue, Masaaki Koike, Tomoaki Nishino, H. Vázquez, Manabu Kiguchi
    Mechanically Tuned Thermopower of Single-Molecule Junctions
    Advanced electronic materials Early View (2022) 2200700-1-2200700-7.
  3. N. P. Arasu, H. Vázquez
    Development of Classical Force Fields for Interfaces between Single Molecules and Au
    Journal of Physical Chemistry A 126 (2022) 5031-5039.
  4. E. Montes Muñoz, H. Vázquez
    Role of the binding motifs in the energy level alignment and conductance of amine-gold linked molecular junctions within DFT and DFT+Σ
    Applied Sciences 11 (2021) 802(1)-802(12).
  5. N. P. Arasu, H. Vázquez
    Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits
    ChemPhysChem 22 (2021) 864-869.
  6. M. Hladík, A. Fejfar, H. Vázquez
    Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory
    Physical Chemistry Chemical Physics 23 (2021) 20379-20387.
  7. V. M. Santhini, O. Stetsovych, M. Ondráček, J. I. Mendieta Moreno, P. Mutombo, B. De La Torre Cerdeño, M. Švec, J. Klívar, I. G. Stará, H. Vázquez, I. Starý, P. Jelínek
    On-Surface Synthesis of Polyferrocenylene and its Single-Chain Conformational and Electrical Transport Properties
    Advanced Functional Materials 31 (2021) 2006391(1)-2006391(11).
  8. René Ebeling, N. P. Arasu, Lisa Bensch, Bertram Schulze Lammers, Bernhard Mayer, Thomas J. J. Müller, H. Vázquez, Silvia Karthäuser
    Preservation of the donor–acceptor character of a carbazole–phenalenone dyad upon adsorption on Pt(111)
    Nanoscale Advances 3 (2021) 539-549.
  9. E. Montes Muñoz, H. Vázquez
    Calculation of Energy Level Alignment and Interface Electronic Structure in Molecular Junctions beyond DFT
    Journal of Physical Chemistry C 125 (2021) 25825-25831.
  10. Evan A. Doud, Rachel L. Starr, Gregor Kladnik, Anastasia Voevodin, E. Montes Muñoz, N. P. Arasu, Yaping Zang, Percy Zahl, Alberto Morgante, Latha Venkataraman, H. Vázquez, Dean Cvetko, Xavier Roy
    Cyclopropenylidenes as Strong Carbene Anchoring Groups on Au Surfaces
    Journal of the American Chemical Society 142 (2020) 19902-19906.
  11. M. Hladík, A. Vetuško, A. Fejfar, H. Vázquez
    Tuning of the gold work function by carborane films studied using density functional theory
    Physical Chemistry Chemical Physics 21 (2019) 6178(1)-6185(8).
  12. S. Kaneko, E. Montes Muñoz, S. Suzuki, S. Fujii, T. Nishino, K. Tsukagoshi, K. Ikeda, H. Kano, H. Nakamura, H. Vázquez, M. Kiguchi
    Identifying the molecular adsorption site of a single molecule junction through combined Raman and conductance studies
    Chemical Science 10 (2019) 6261-6269.
  13. E. Montes Muñoz, G. Foti, H. Vázquez
    Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links
    Physical Chemistry Chemical Physics 21 (2019) 1564-1571.
  14. N. P. Arasu, H. Vázquez
    Direct Au–C contacts based on biphenylene for single molecule circuits
    Physical Chemistry Chemical Physics 20 (2018) 10378-10383.
  15. O. Stetsovych, P. Mutombo, M. Švec, M. Šámal, J. Nejedlý, I. Císařová, H. Vázquez, M. Moro-Lagares, J. Berger, J. Vacek, I. G. Stará, I. Starý, P. Jelínek
    Large converse piezoelectric effect measured on a single molecule on a metallic surface
    Journal of the American Chemical Society 140 (2018) 940-946.
  16. G. Foti, H. Vázquez
    Origin of Vibrational Instabilities in Molecular Wires with Separated Electronic States
    Journal of Physical Chemistry Letters 9 (2018) 2791-2796.
  17. E.A. Doud, M.S. Inkpen, G. Lovat, E. Montes Muñoz, D.W. Paley, M.L. Steigerwald, H. Vázquez, L. Venkataraman, X. Roy
    In situ formation of N-Heterocyclic Carbene-bound single-molecule junctions
    Journal of the American Chemical Society 140 (2018) 8944-8949.
  18. T. Chutora, J. R. López Roso Redondo, B. De La Torre Cerdeño, M. Švec, P. Jelínek, H. Vázquez
    Stable Au–C bonds to the substrate for fullerene-based nanostructures
    Beilstein Journal of Nanotechnology 8 (2017) 1073-1079.
  19. G. Foti, H. Vázquez
    Interface Tuning of Current-Induced Cooling in Molecular Circuits
    Journal of Physical Chemistry C 121 (2017) 1082-1088.
  20. G. Foti, H. Vázquez
    Adsorbate-driven cooling of carbene-based molecular junctions
    Beilstein Journal of Nanotechnology 8 (2017) 2060-2068.
  21. B. De La Torre Cerdeño, M. Švec, G. Foti, O. Krejčí, P. Hapala, A. Garcia-Lekue, T. Frederiksen, R. Zbořil, A. Arnau, H. Vázquez, P. Jelínek
    Submolecular Resolution by Variation of the Inelastic Electron Tunneling Spectroscopy Amplitude and its Relation to the AFM/STM Signal
    Physical Review Letters 119 (2017) 166001(1)-166001(6).
  22. S. Fujii, S. Marqués-González, J.Y. Shin, H. Shinokubo, T. Masuda, T. Nishino, N. P. Arasu, H. Vázquez, M. Kiguchi
    Highly-conducting molecular circuits based on antiaromaticity
    Nature Communications 8 (2017) 15984 (1)-15984 (8).
  23. G. Foti, H. Vázquez
    Tip-induced gating of molecular levels in carbene-based junctions
    Nanotechnology 27 (2016) 125702-1-125702-8.
  24. G. Foti, H. Vázquez
    Mapping the intramolecular contributions to the inelastic electron tunneling signal of a molecular junction
    Physical Review B 94 (2016) 045418-1-045418-10.
  25. G. Foti, H. Vázquez, D. Sanchez-Portal, A. Arnau, T. Frederiksen
    Identifying Highly Conducting Au–C Links through Inelastic Electron Tunneling Spectroscopy
    Journal of Physical Chemistry C 118 (2014) 27106-27112.
  26. H. Vázquez, A. Troisi
    Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces
    Physical Review B 88 (2013) 205304-1-205304-5.
  27. H. Vázquez, P. Jelínek, M. Brandbyge, A.P. Jauho, F. Flores
    Corrections to the density-functional theory electronic spectrum: copper phthalocyanine.
    Applied Physics A-Materials Science & Processing 95 (2009) 257-263.