We use the Green’s-function formalism for an exact, numerical calculation of the stationary states of an electron propagating in a square lattice in the presence of a single, Holstein-type, impurity of arbitrary nonlinearity ...

Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...

An effective method for controlling nonlinear switching of discrete solitons in arrays of weakly coupled optical waveguides was discussed. The key ideas of the array engineering by means of a steplike variation of the ...

We study particle current in a recently proposed model for coherent quantum transport. In this model, a system connected to mesoscopic Fermi reservoirs (meso-reservoir) is driven out of equilibrium by the action of ...

First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution ...

The influence of electrostatic solvent effects on the barrier for the internal return rearrangement in the allyl–fluoride model system has been analyzed. The solvent was modeled through the self‐consistent reaction field ...

Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...

A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the ...