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 …

Charge migration (CM) is a coherent attosecond process that involves the movement of
localized holes across a molecule. To determine the relationship between a molecule's …

Double-stranded DNA (dsDNA) has been established as an efficient medium for charge
migration, bringing it to the forefront of the field of molecular electronics and biological …

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

Electron/hole transfer mechanisms in DNA and polynucleotide structures continue to garner
considerable interest as emerging charge-transport systems and molecular electronics. To …

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 …

We carried out a first-principles quantum-mechanical study of a set of full-turn A-form DNA
oligonucleotides using density functional approximations. The structural features of the fully …

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 …

To understand and control the behavior of electrochemical systems, including batteries and
electrocatalysts, we seek molecular-level details of the charge transfer mechanisms at …

We study the energy structure and the transfer of an extra electron or hole along periodic
polymers made of N monomers, with a repetition unit made of P monomers, using a tight …