Polarizability reflects the response of the molecular charge distribution to an applied
external electric field and thus closely relates to the molecular electron density. For the …

Dynamical simulations of polaron transport in conjugated polymers in the presence of an
external time-dependent electric field have been performed within a combined extended …

Ab initio calculations, carried out with different basis sets, for the static longitudinal linear
polarizability, αL, and second order hyperpolarizability, γL, of small doubly charged …

We report accurate Ab initio studies of dipole polarizabilities and the first static
hyperpolarizabilities (β) of polyacetylene with a number of substituents at the end part of the …

The static longitudinal linear polarizability (α) and second order hyperpolarizability (γ) for
neutral and charged, closed-and open-shell trans-polyacetylene (PA) chains C 2 n H 2 n+ …

The effect of doping on the geometrical structure of polyacetylene chains containing up to
101 carbon atoms has been investigated theoretically by using the Hartree–Fock approach …

The 13C chemical shifts of isolated polyacetylene chains bearing a singly or doubly charged
defect have been studied using the GIAO approach through the B3LYP exchange …

We present numerical studies of the transport dynamics of a charged soliton in conjugated
polymers under the influence of an external time-dependent electric field. All relevant …

By employing a newly developed nonadiabatic dynamical simulation method, which is a
combination of classical molecular dynamics and the adaptive time-dependent density …

We present a comparative study of the AIM, CHELPG, GAPT, MK, Mulliken, NPA, and RESP
charge distributions associated with a positively charged soliton on increasingly large trans …