Further Information

Theory Department

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Journal Article (124)

  1. 1.
    Castells-Gil, J.; Baldovi, J.; Martí-Gastaldo, C.; Espallargas, G. M.: Implementation of slow magnetic relaxation in a SIM-MOF through a structural rearrangement. Dalton Transactions (2018)
  2. 2.
    Tancogne-Dejean, N.; Sentef, M. A.; Rubio, A.: Ultrafast modification of Hubbard U in a strongly correlated material: ab initio high-harmonic generation in NiO. Physical Review Letters 121 (9), 097402 (2018)
  3. 3.
    Rosaleny, L. E.; Salvador, C.-S.; Escalera-Moreno, L.; Baldovi, J.; Gołȩbiewska, V.; Wlazło, K.; Casino, P.; Prima-García, H.; Gaita-Ariño, A.; Coronado, E.: Peptides as Versatile Platforms for Quantum Computing. The Journal of Physical Chemistry Letters 9 (16), pp. 4522 - 4526 (2018)
  4. 4.
    Gebhardt, J.; Rappe, A. M.: Transition metal inverse-hybrid perovskites. Journal of Materials Chemistry A 6 (30), pp. 14560 - 14565 (2018)
  5. 5.
    Asres, G. A.; Baldovi, J.; Dombovari, A.; Järvinen, T.; Lorite, G. S.; Mohl, M.; Shchukarev, A.; Paz, A. P.; Xian, L. D.; Mikkola, J.-P. et al.; Spetz, A. L.; Jantunen, H.; Rubio, A.; Kordas, K.: Ultrasensitive H2S gas sensors based on p-type WS2 hybrid materials. Nano Research (2018)
  6. 6.
    Eich, F. G.; Pittalis, S.; Vignale, G.: A shortcut to gradient-corrected magnon dispersion: exchange-only case. European Physical Journal B 91 (8), 173 (2018)
  7. 7.
    Hoffmann, N.; Appel, H.; Rubio, A.; Maitra, N. T.: Light-matter interactions via the exact factorization approach. The European Physical Journal B: Condensend Matter Physics 91 (8), 180 (2018)
  8. 8.
    Theophilou, I.; Buchholz, F.; Eich, F. G.; Ruggenthaler, M.; Rubio, A.: Kinetic-Energy Density-Functional Theory on a Lattice. Journal of Chemical Theory and Computation 14 (8), pp. 4072 - 4087 (2018)
  9. 9.
    Sato, S.; Lucchini, M.; Volkov, M.; Schlaepfer, F.; Gallmann, L.; Keller, U.; Rubio, A.: Role of intraband transitions in photocarrier generation. Physical Review B 98 (3), 035202 (2018)
  10. 10.
    Sato, S.; Hübener, H.; Rubio, A.; de Giovannini, U.: First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory. European Physical Journal B 91 (6), 126 (2018)
  11. 11.
    Covito, F.; Perfetto, E.; Rubio, A.; Stefanucci, G.: Real-time dynamics of Auger wave packets and decays in ultrafast charge migration processes. Physical Review A 97 (6), 061401 (2018)
  12. 12.
    Pueyo, A. G.; Marques, M. A. L.; Rubio, A.; Castro, A.: Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods. Journal of Chemical Theory and Computation 14 (6), pp. 3040 - 3052 (2018)
  13. 13.
    Ridley, M.; Tuovinen, R.: Formal Equivalence Between Partitioned and Partition-Free Quenches in Quantum Transport. Journal of Low Temperature Physics 191 (5-6 (SI)), pp. 380 - 392 (2018)
  14. 14.
    Schlaepfer, F.; Lucchini, M.; Sato, S.; Volkov, M.; Kasmi, L.; Hartmann, N.; Rubio, A.; Gallmann, L.; Keller, U.: Attosecond optical-field-enhanced carrier injection into the GaAs conduction band. Nature Physics 14 (6), pp. 560 - 564 (2018)
  15. 15.
    Miyamoto, Y.; Rubio, A.: Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials. Journal of the Physical Society of Japan 87 (4), 041016 (2018)
  16. 16.
    Covito, F.; Eich, F. G.; Tuovinen, R.; Sentef, M. A.; Rubio, A.: Transient Charge and Energy Flow in the Wide-Band Limit. Journal of Chemical Theory and Computation 14 (5), pp. 2495 - 2504 (2018)
  17. 17.
    Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S.; Rehr, J. J.; Yabana, K.; Prendergast, D.: Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set. Computer Physics Communications 226, pp. 30 - 38 (2018)
  18. 18.
    Sato, S.; Kelly, A.; Rubio, A.: Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics. Physical Review B 97 (13), 134308 (2018)
  19. 19.
    Escalera-Moreno, L.; Baldovi, J.; Gaita-Ariño, A.; Coronado, E.: Spin states, vibrations and spin relaxation in molecular nanomagnets and spin qubits: a critical perspective. Chemical Science 9 (13), pp. 3265 - 3275 (2018)
  20. 20.
    Theophilou, I.; Lathiotakis, N. N.; Helbig, N.: Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study. The Journal of Chemical Physics 148 (11), 114108 (2018)
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