201 citations · 311 across the 5 of their papers we have counts for
5 papers
RPA, an accurate and fast method for the computation of static non-linear optical properties
Pau Besalú-Sala, Fabien Bruneval, Ángel José Pérez-Jiménez +2
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The…
Frustrated magnetic interactions in a cyclacene crystal
R. Ortiz, J. C. Sancho-García, J. Fernández-Rossier
We study the emergence of magnetism and its interplay with structural properties in a two dimensional molecular crystal of cyclacenes, using density functional theory (DFT). Isolat…
Giant magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Shantanu Mishra, Xuelin Yao, Qiang Chen +11
Nanographenes with zigzag edges are predicted to manifest non-trivial pi-magnetism resulting from the interplay of hybridization of localized frontier states and Coulomb repulsion…
Exchange rules for diradical π-conjugated hydrocarbons
Ricardo Ortiz, Roberto Álvarez Boto, Noel García-Martínez +3
A variety of planar π-conjugated hydrocarbons such as heptauthrene, Clar's goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbit…
From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods
A. Pérez-Guardiola, R. Ortiz-Cano, M. E. Sandoval-Salinas +4
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, start…