Further Information

Theory Department

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Publications

Journal Article (83)

  1. 1.
    Yuhara, J.; Fujii, Y.; Nishino, K.; Isobe, N.; Nakatake, M.; Xian, L.; Rubio, A.; Le Lay, G.: Large area planar stance epitaxially grown on Ag(1 1 1). 2D Materials 5 , 025002, pp. 1 - 8 (2018)
  2. 2.
    Tancogne-Dejean, N.; Oliveira, M. J. T.; Rubio, A.: Self-consistent DFT plus U method for real-space time-dependent density functional theory calculations. Physical Review B 96 (24), 245133 (2017)
  3. 3.
    Shi, L.; Rohringer, P.; Wanko, M.; Rubio, A.; Waßerroth, S.; Reich, S.; Cambré, S.; Wenseleers, W.; Ayala, P.; Pichler, T.: Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne. Physical Review Materials 1 (7), 075601 (2017)
  4. 4.
    Dimitrov, T.; Flick, J.; Ruggenthaler, M.; Rubio, A.: Exact functionals for correlated electron-photon systems. New Journal of Physics 19, 113036 (2017)
  5. 5.
    Miralles, S. G.; Bedoya-Pinto, A.; Baldovi, J.; Canon-Mancisidor, W.; Prado, Y.; Prima-Garcia, H.; Gaita-Arino, A.; Minguez Espallargas, G.; Hueso, L. E.; Coronado, E.: Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on ferromagnetic electrodes. Chem. Sci. 9, pp. 199 - 208 (2017)
  6. 6.
    Tancogne-Dejean, N.; Mücke, O. D.; Kärtner, F. X.; Rubio, A.: Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics. Nature Communications 8, 745 (2017)
  7. 7.
    Miyamoto, Y.; Zhang, H.; Cheng, X.; Rubio, A.: Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory. Physical Review B 96 (11), 115451 (2017)
  8. 8.
    Xian, L. D.; Paz, A. P.; Bianco, E.; Ajayan, P. M.; Rubio, A.: Square selenene and tellurene: novel group VI elemental 2D materials with nontrivial topological properties. 2D Materials 4 (4), 041003 (2017)
  9. 9.
    Waldecker, L.; Bertoni, R.; Hübener, H.; Brumme, T.; Vasileiadis, T.; Zahn, D.; Rubio, A.; Ernstorfer, R.: Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe2. Physical Review Letters 119 (3), 036803 (2017)
  10. 10.
    Baldini, E.; Dominguez, A.; Chiodo, L.; Sheveleva, E.; Yazdi-Rizi, M.; Bernhard, C.; Rubio, A.; Chergui, M.: Anomalous anisotropic exciton temperature dependence in rutile TiO2. Physical Review B 96 (4), 041204 (2017)
  11. 11.
    Biele, R.; Rodríguez-Rosario, C. A.; Frauenheim, T.; Rubio, A.: Controlling heat and particle currents in nanodevices by quantum observation. npj Quantum Materials 2, 38 (2017)
  12. 12.
    Seraide, R.; Bernal, M. A.; Brunetto, G.; de Giovannini, U.; Rubio, A.: TDDFT-Based Study on the Proton-DNA Collision. The Journal of Physical Chemistry B 121 (30), pp. 7276 - 7283 (2017)
  13. 13.
    Sen, H. S.; Xian, L.; da Jornada, F.; Louie, S. G.; Rubio, A.: Ab initio Modelling of Plasmons in Metal-semiconductor Bilayer Transition-metal Dichalcogenide Heterostructures. Israel Journal of Chemistry 57 (6), pp. 540 - 546 (2017)
  14. 14.
    Yan, S.; Malavolti, L.; Burgess, J. A. J.; Droghetti, A.; Rubio, A.; Loth, S.: Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor. Science Advances 3 (5), e1603137 (2017)
  15. 15.
    Baldini, E.; Chiodo, L.; Dominguez, A.; Palummo, M.; Moser, S.; Yazdi-Rizi, M.; Auböck, G.; Mallett, B. P. P.; Berger, H.; Magrez, A. et al.; Bernhard, C.; Grioni, M.; Rubio, A.; Chergui, M.: Strongly bound excitons in anatase TiO2 single crystals and nanoparticles. Nature Communications 8, 13 (2017)
  16. 16.
    Khosravi, E.; Abedi, A.; Rubio, A.; Maitra, N. T.: Electronic Non-adiabatic Dynamics in Enhanced Ionization of Isotopologues of H2+ from the Exact Factorization Perspective. Physical Chemistry Chemical Physics 19 (12), pp. 8269 - 8281 (2017)
  17. 17.
    Wopperer, P.; De Giovannini, U.; Rubio, A.: Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT. European Physical Journal B 90 (3), 51 (2017)
  18. 18.
    Flick, J.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry. Proceedings of the National Academy of Sciences of the United States of America 114 (12), pp. 3026 - 3034 (2017)
  19. 19.
    Flick, J.; Appel, H.; Ruggenthaler, M.; Rubio, A.: Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems. Journal of Chemical Theory and Computation 13 (4), pp. 1616 - 1625 (2017)
  20. 20.
    Leret, S.; Pouillon, Y.; Casado, S.; Navío, C.; Rubio, A.; Pérez, E. M.: Bimodal supramolecular functionalization of carbon nanotubes triggered by covalent bond formation. Chemical Science 8 (3), pp. 1927 - 1935 (2017)
 
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