Abstract The effects of second-neighbor interactions in Kekulé-Y patterned graphene electronic properties are studied starting from a tight-binding Hamiltonian. Thereafter, low-energy effective Hamiltonian is obtained by projecting the high energy bands at ? point into subspace defined Kekulé wave vector. spectrum low excellent agreement with one numerical diagonalization full main effect secon...

In this work the LiHF(A ,B ,B8←X) electronic spectrum is simulated and compared with the experimental one obtained by Hudson et al. @J. Chem. Phys. 113, 9897 ~2000!#. High level ab initio calculations of three A8 and one A9 electronic states have been performed using a new atomic basis set and for a large number of nuclear configurations ~about 6000!. Four analytic global potential energy surfa...

A numerical study is presented to investigate the electronic transport properties through a synthetic DNA molecule based on a quasiperiodic arrangement of its constituent nucleotides. Using a generalized Green's function technique, the electronic conduction through the poly(GACT)-poly(CTGA) DNA molecule in a metal/DNA/metal model structure has been studied. Making use of a renormalization schem...

The gas-phase photodissociation spectrum of pyrene dimer cations was recorded using a compact electrostatic ion storage ring (Mini-Ring) and analyzed Monte Carlo finite temperature simulations the electronic photoabsorption spectrum.