Publications
- H. Vázquez, Toward density-functional theory-based structure–conductance relationships in single molecule junctions, J. Phys. Chem. Lett. 13 9326 (2022). Link
- S. Fujii, E. Montes, H. Cho, Y. Yue, M. Koike, T. Nishino, H. Vázquez and M. Kiguchi, Mechanically tuned thermopower of single-molecule junctions, Adv. Electron. Mater. 8 2200700 (2022). Link
- N.P. Arasu and H. Vázquez, Development of classical force fields for interfaces between single molecules and Au, J. Phys. Chem. A 126 5031 (2022). Link
- E. Montes and H. Vázquez, Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT, J. Phys. Chem. C 125 25825 (2021). Link
- M. Hladík, A. Fejfar and H. Vázquez, Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory, Phys. Chem. Chem. Phys. 23 20379 (2021). Link
- N.P. Arasu and H. Vázquez, Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits, ChemPhysChem 22 864 (2021). Link
- E. Montes and 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, Appl. Sci. 11 802 (2021). Link
- R. Ebeling, N.P. Arasu, L. Bensch, B. Schulze Lammers, B. Mayer, T.JJ. Müller, H. Vázquez and Silvia Karthäuser, Preservation of the donor-acceptor character of a carbazole-phenalenone dyad upon adsorption on Pt (111), Nanoscale Adv. 3 538 (2021). Link
- V.M. Santhini, O. Stetsovych, M. Ondráček, J.I. Mendieta Moreno, P. Mutombo, B. de la Torre, 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, Adv. Funct. Mater. 31 2006391 (2021). Link
- E.A. Doud, R.L. Starr, G. Kladnik, A. Voevodin, E. Montes, N.P. Arasu, Y. Zang, P. Zahl, A. Morgante, L. Venkataraman, H. Vázquez, D. Cvetko and X. Roy, Cyclopropenylidenes as strong carbene anchoring groups on Au surfaces, J. Am. Chem. Soc. 142 19902 (2020). Link
- S. Kaneko, E. Montes, S. Suzuki, S. Fujii, T. Nishino, K. Tsukagoshi, K. Ikeda, H. Kano, H. Nakamura, H. Vázquez and M. Kiguchi, Identifying the molecular adsorption site of a single molecule junction through combined Raman and conductance studies, Chem. Sci. 10 6261 (2019). Link pdf
- M. Hladík, A. Vetushka, A. Fejfar and H. Vázquez, Tuning of the gold work function by carborane films studied using density functional theory , Phys. Chem. Chem. Phys. 21 6178 (2019). Link pdf
- E. Montes, G. Foti and H. Vázquez, Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links, Phys. Chem. Chem. Phys. 21 1564 (2019). Link pdf
- E.A. Doud, M.S. Inkpen, G. Lovat, E. Montes, D.W. Paley, M.L. Steigerwald, H. Vázquez, L. Venkataraman and X. Roy, In situ formation of N-Heterocyclic Carbene-bound single-molecule junctions, JACS 140 8944 (2018). Link pdf
- G. Foti and H. Vázquez, Origin of vibrational instabilities in molecular wires with separated electronic states, J. Phys. Chem. Lett. 9 2791 (2018). Link pdf
- N.P. Arasu and H. Vázquez, Direct Au-C contacts based on biphenylene for single molecule circuits, Phys. Chem. Chem. Phys. 20 10378 (2018). Link pdf
- 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 and P. Jelínek, Large converse piezoelectric effect measured on a single molecule on a metallic surface, JACS 140 940 (2018) Link pdf
- B. de la Torre, M. Švec, G. Foti, O. Krejči, P. Hapala, A. García-Lekue, T. Frederiksen, R. Zbořil, A. Arnau, H. Vázquez and P. Jelínek, Submolecular resolution by variation of inelastic electron tunneling spectroscopy amplitude and its relation to the AFM/STM signal, Phys. Rev. Lett. 119 166001 (2017). Link pdf
- G. Foti and H. Vázquez, Adsorbate-driven cooling of carbene-based molecular junctions, Beilstein J. Nanotechnol. 8 2060 (2017). Link pdf
- S. Fujii, S. Marqués-González, J.Y. Shin, H. Shinokubo, T. Masuda, T. Nishino, N.P. Arasu, H. Vázquez and M. Kiguchi, Highly-conducting molecular circuits based on antiaromaticity, Nat. Commun. 8 15984 (2017). Link pdf
- T. Chutora, J. López-Redondo, B. de la Torre, M. Švec, P. Jelínek and H. Vázquez, Stable Au-C bonds to the substrate for fullerene-based nanostructures, Beilstein J. Nanotechnol. 8 1073 (2017). Link pdf
- G. Foti and H. Vázquez, Interface Tuning of Current-Induced Cooling in Molecular Circuits, J. Phys. Chem. C 121 1082 (2017). Link pdf
- G. Foti and H. Vázquez, Mapping the intramolecular contributions to the inelastic electron tunneling signal of a molecular junction, Phys. Rev. B 94 045418 (2016). Link pdf
- G. Foti and H. Vázquez, Tip-induced gating of molecular levels in carbene-based junctions, Nanotechnology 27 125702 (2016). Link pdf
- G. Foti, H. Vázquez, D. Sánchez-Portal, A. Arnau and T. Frederiksen, Identifying highly conducting Au−C links through inelastic electron tunneling spectroscopy, J. Phys. Chem. C 118 27106 (2014). Link pdf
- H. Vázquez and A. Troisi, Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces, Phys. Rev. B 88 205304 (2013). Link pdf
- T. Kim, H. Vázquez, M.S. Hybertsen and L. Venkataraman, Conductance of Molecular Junctions Formed with Silver Electrodes, Nano Letters 13 3358 (2013). Link pdf
- J.R. Widawsky, W. Chen, H. Vázquez, T. Kim, R. Breslow, M.S. Hybertsen, L. Venkataraman, Length-Dependent Thermopower of Highly Conducting Au-C Bonded Single Molecule Junctions, Nano Letters 13 2889 (2013). Link pdf
- A. Batra, G. Kladnik, H. Vázquez, J.S. Meisner, L. Floreano, C. Nuckolls, D. Cvetko, A. Morgante, L. Venkataraman, Quantifying Through-Space Charge Transfer Dynamics in π-Coupled Molecular Systems, Nature Commun. 3 1086 (2012). Link pdf
- Y.F. Wang, N. Neel, J. Kröger, H. Vázquez, M. Brandbyge, B. Wang, R. Berndt, Voltage-dependent conductance states of a single-molecule Junction, J. Phys.: Condens. Matter 24 394012 (2012). Link pdf
- H. Vázquez*, R. Skouta*, S. Schneebeli, M. Kamenetska, R.Breslow, L. Venkataraman and M.S. Hybertsen, Probing the Conductance Superposition Law in Single Molecule Circuits with Parallel Paths, Nat. Nanotechnol. 7 663 (2012). Link pdf. See also News & Views Link pdf
- W. Chen, J.R. Widawsky, H. Vázquez, S. Schneebeli, M.S. Hybertsen, R. Breslow and L. Venkataraman, Highly Conducting π-Conjugated Molecular Junctions Covalently Bonded to Gold Electrodes, JACS 133 17160 (2011). Link pdf
- Z-L Cheng, R. Skouta, H. Vázquez, J. Widawsky, S. Schneebeli, M.S. Hybertsen, R.Breslow and L.Venkataraman, In situ formation of highly conducting covalent Au-C contacts for single-molecule junctions, Nat. Nanotechnol. 6 353 (2011). Link pdf
- S. Schneebeli, M. Kamenetska, F. Foss, H. Vázquez, R. Skouta, M. Hybertsen, L. Venkataraman and R. Breslow, The Electrical Properties of Biphenylenes, Organic Letters 12 4114 (2010). Link pdf
- R. Parameswaran, J.R. Widawsky, H. Vázquez, Y.S. Park, B.M. Boardman, C. Nuckolls, M.L. Steigerwald, M.S. Hybertsen and L. Venkataraman, Reliable Formation of Single Molecule Junctions with Air-Stable Diphenylphosphine Linkers, J. Phys. Chem. Lett. 1 2114 (2010). Link pdf
- (Editor's Recommendation) Y.F. Wang, J. Kröger, R. Berndt, H. Vázquez, M. Brandbyge and M. Paulsson, Atomic-Scale Control of Electron Transport through Single Molecules, Phys. Rev. Lett. 104 176802 (2010). Link pdf
- (Invited paper) H. Vázquez, P. Jelínek, M. Brandbyge, A.P. Jauho and F. Flores, Corrections to the Density-Functional Theory electronic spectrum: copper phthalocyanine, Appl. Phys. A 95 257 (2009). Link pdf
- F. Flores, J. Ortega and H. Vázquez, Modelling energy level alignment at organic interfaces and density functional theory, Physical Chemistry Chemical Physics 11 8658 (2009). Link pdf
- M.C. Betti, A. Kanjilal, C. Mariani, H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores, Barrier formation at organic interfaces in a Cu(100)-benzenethiolate-pentacene heterostructure, Phys. Rev. Lett. 100 027601 (2008). Link pdf
- H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores, A unified model for metal/organic interfaces: IDIS, 'pillow' effect and molecular permanent dipoles, Proceedings of the ICSFS-13 congress Appl. Surf. Sci. 254 378 (2007). Link pdf
- H. Vázquez, Y.J. Dappe, J. Ortega and F. Flores, Energy level alignment at metal/organic semiconductor interfaces: 'pillow' effect, induced density of interface states and charge neutrality level, J. Chem. Phys. 126 144703 (2007). Link pdf
- C.R.H. Bahl, K. Lefmann, L. Theil Kuhn, N. B. Christensen, H. Vázquez and S Mørup, Spin dynamics in weakly and strongly interacting NiO nanoparticles, J. Phys.: Condens. Matter 18 11203 (2006). Link pdf
- (Most cited Org. Electron. article 2006-2010. Invited paper) H. Vázquez, F. Flores and A. Kahn, Induced Density of States model for weakly-interacting organic semiconductor interfaces, Org. Electron. 8 241 (2007). Link pdf
- A. Kahn, W. Zhao, W. Gao, H. Vázquez and F. Flores, Doping-induced realignment of molecular levels at organic-organic heterojunctions, Chem. Phys. 325 129 (2006). Link pdf
- (Invited paper) H. Vázquez, F. Flores and A. Kahn, Role of the Charge Neutrality Level at Metal/Organic and Organic/Organic Interfaces, Proc. Int. Symp. Super-Functionality Organic Devices, IPAP Conf. Series 6 1 (2005). Link pdf
- H. Vázquez, W. Gao, F. Flores and A. Kahn, Energy level alignment at organic heterojunctions: Role of the charge neutrality level, Phys. Rev. B 71 041306(R) (2005). Link pdf
- H. Vázquez, F. Flores, R. Oszwaldowski , J. Ortega, R. Pérez and A. Kahn, Barrier formation at metal/organic interfaces: dipole formation and the Charge Neutrality Level, Appl. Surf. Sci. 234 107 (2004). Link pdf
- H. Vázquez, R. Oszwaldowski , P. Pou, J. Ortega, R. Pérez, F. Flores and A. Kahn, Dipole Formation at metal/PTCDA interfaces: role of the Charge Neutrality Level, Europhys. Lett. 65 802 (2004). Link pdf
- R. Oszwaldowski, H. Vázquez, P. Pou, J. Ortega, R. Pérez and F. Flores, Exchange-Correlation Energy in the Orbital Occupancy method: electronic structure of Organic Molecules, J. Phys.: Condens. Matter 15 S2665 (2003). Link pdf
- P. Pou, R. Oszwaldowski, H. Vázquez, R. Pérez, F. Flores and J. Ortega, Exchange-Correlation Energy as a Function of the Orbital Occupancies: Implementation on First Principles Local Orbital Methods, Int. J. Quantum Chem. 91 151 (2002). Link pdf
- K. Lefmann, F. Bødker, M. F. Hansen, H. Vázquez, N. B. Christensen, P. A. Lindgard, K. N. Klausen and S. Mørup, Magnetic dynamics of small alpha-Fe2O3 and NiO particles studied by neutron scattering, Eur. Phys. J. D 9 491 (1999). Link pdf
- F. Flores, J. Ortega and H. Vázquez, Band alignment in organic materials, Proceedings of the DPG. Advances in Solid State Physics, Volume 48. ISBN 978-3-540-85858-4. Springer Berlin Heidelberg, p. 207 (2009).