Aromatic organic compounds, because of their small excitation energies∼ O (few eV) and
scintillating properties, are promising targets for detecting dark matter of mass∼ O (few …

We systematically examine all the tight-binding parameters pertinent to charge transfer
along DNA. The π molecular structure of the four DNA bases (adenine, thymine, cytosine …

Quantum calculations of the physical properties (electronic and vibrational), based on
density functional theory (DFT) method at B3LYP/6-31G** level of theory, were performed …

We consider molecular straining as a probe to understand the mobility and spin active
features of complex molecules. The strength of the spin-orbit interaction relevant to transport …

A systematic study of carrier transfer along DNA dimers, trimers and polymers including poly
(dG)–poly (dC), poly (dA)–poly (dT), GCGCGC…, ATATAT… is presented allowing to …

Electron transfer (ET) in biological molecules, such as peptides and proteins, consists of
electrons moving between well-defined localized states (donors to acceptors) through a …

Atomic carbon wires represent the ultimate one-atom-thick one-dimensional structure. We
use a Tight-binding (TB) approach to determine the electronic structure of polyynic and …

We theoretically show the negative refraction existing in Möbius molecules. The negative
refractive index is induced by the nontrivial topology of the molecules. With the Möbius …

We calculate the lowest ionisation and excitation energies in a variety of biologically
important molecules, ie π-conjugated systems like DNA and RNA bases and isomers plus …

Drug metabolites usually have structures of split-ring resonators (SRRs), which might lead to
negative permittivity and permeability in electromagnetic field. As a result, in the UV-vis …