Emil Petrov

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Current–voltage, IðV Þ, and current–magnetic field, IðhÞ, characteristics of a short molecular wire are studied in the framework of a model which accounts for strong Coulomb repulsion between the transferred electrons. The given approach avoids the fact that statistically the wire simultaneously transmits more than a single excess electron. First, we(More)
Based on the nonequilibrium density matrix method the kinetic description of electron transmission through a single molecule with delocalized molecular orbitals is accomplished. Analytic expressions for the sequential ͑hopping͒ component and the direct ͑tunnel͒ component of the current are derived and analyzed for the particular case where the transmission(More)
A spin-boson model based on local pseudo-spins acting in the electronic occupation number space is suggested and used to describe the thermally activated interelectrode current through a molecular wire. Utilizing the density matrix technique a unified description is achieved of all those kinetic processes which contribute to the inelastic current formation.(More)
We present several useful applications of the CTI index in the context of various chemoinformatics tasks. Charge-related Topological Index (CTI) was introduced initially by Bangov for solving the problem of 2D structure isomorphism within the computer-assisted structure generation from a gross formula [1]. CTI is a real number defined as a sum over all atom(More)
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO–LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct (tunneling) transient current components together with kinetic equations governing the time-dependent populations of the(More)
Based on the nonequilibrium density matrix theory we put forward a unified description of the transient and the steady state current formation through a molecular junction. It is demonstrated that the current follows the time evolution of the populations of those molecular charged states which participate in the inter-electrode charge transmission. As an(More)