This review is devoted to tight-binding (TB) modeling of nucleic acid sequences like DNA
and RNA. It addresses how various types of order (periodic, quasiperiodic, fractal) or …

We study periodic, quasiperiodic (Thue-Morse, Fibonacci, period doubling, Rudin-Shapiro),
fractal (Cantor, generalized Cantor), Kolakoski, and random binary sequences using a tight …

Hole transfer along the axis of duplex DNA has been the focus of physical chemistry
research for decades, with implications in diverse fields, from nanotechnology to cell …

Designing a molecular switch with bistable on/off states is of particular interest in molecular
electronics. Motivated by experimental studies of molecular conductors, interplays of …

We study the energy structure and the coherent transfer of an extra electron or hole along
aperiodic polymers made of N monomers, with fixed boundaries, using B-DNA as our …

We investigate, for the first time, the thermal signature of a single-stranded helical molecule
that is described beyond usual nearest-neighbor electron hopping, by analyzing electronic …

We study hole transfer in open cumulenic and polyynic nanowires made of N carbon atoms,
using real-time time-dependent density functional theory (RT-TDDFT) and tight-binding (TB) …

We investigate hole transfer in open carbynes, ie, carbon atomic nanowires, using Real-
Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of N …

The ab initio elongation (ELG) method based on a polymerization concept is a feasible way
to perform linear-scaling electronic structure calculations for huge aperiodic molecules while …

DNA is a potential material for nanodevices. Metallization is a promising way to improve its
conductivity. Two copper modified mismatched base pairs were designed by H-by-Cu …