Browsing by Author "5fb05739-6eb8-4622-ab60-5052c18eff86"

Now showing items 1-3 of 3

    • Electronic excitations of C 60 aggregates 
      Montero Alejo, Ana; Menéndez Proupin, Eduardo; Fuentes, M. E.; Delgado, A.; Montforts, F. P.; Montero Cabrera, Luis; García de la Vega, José M. (2012)
      Excitation properties of the isolated C 60 and (C 60) N model clusters (N = 2, 3, 4, 6 and 13) are studied using an a priori parameterized and self-consistent Hamiltonian, the Complete Neglect of Differential Overlap ...
    • Similarity measures between excited singlet and triplet electron densities in linear acenes: an application ... 
      Montero Cabrera, Luis; Pérez Badell, Yoana; Piris, Mario; Montero Alejo, Ana; García de la Vega, José M.; Varandas, Antoio J.C. (Taylor & Francis, 2016)
      A theoretical framework for modelling the electronic structure of absorbing molecules that may contribute to explain and even predict phenomena where a singlet exciton is converted to triplet is reported. The pathway is ...
    • Ultrathin carbon nanotube with single, double, and triple bonds 
      Menéndez Proupin, Eduardo; Montero Alejo, Ana; García de la Vega, José M. (2012)
      A metastable carbon nanotube with single, double, and triple bonds has been predicted from abinitio simulation. It results from the relaxation of an ideal carbon nanotube with chirality (2,1), without any potential barrier ...