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  1. No Access

    Article

    A universal bridge functional for infinitely diluted solutions

    We analyze the results obtained in a work by V.P. Sergievskii and A.I. Frolov. It is shown that their main results are not valid: the authors modeled a bridge function instead of a bridge functional. Their met...

    G. N. Chuev, I. I. Vyalov in Russian Journal of Physical Chemistry A (2013)

  2. No Access

    Chapter and Conference Paper

    DFT-IET Method for Quantum-Classical Systems: Treatment of Solvated Quasiparticles

    The density functional theory of excess quantum particles in a classical polar liquid is presented. Starting from the grand partition function, we have developed a microscopic model and derived the free-energy...

    G.N. Chuev, M.V. Fedorov, N. Russo in Metal-Ligand Interactions (2003)

  3. No Access

    Article

    Influence of the protein medium on the electronic state and electron transfer in metalloproteins

    On the basis of a semicontinuum method, considering the influence of the heme structure and the polarization of the protein macromolecule, the energy and wave functions of the electron on the active site of cy...

    G. N. Chuev in Theoretical and Experimental Chemistry (1993)