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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)
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)
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 novel physical mechanism is proposed to explain the temperature-independent transition reactions in molecular systems. The mechanism becomes effective in the case of conformation transitions between quasi-isoenergetic molecular states. It is shown that at room temperatures, stochastic broadening of molecular energy levels predominates the energy of(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)
The current-voltage and the conductance-voltage characteristics are analyzed for a particular type of molecular wire embedded between two electrodes. The wire is characterized by internal molecular units where the lowest occupied molecular orbital (LUMO) levels are positioned much above the Fermi energy of the electrodes, as well as above the LUMO levels of(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)