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physics.chem-ph2018
A Density Functional Theory Based Electron Transport Study of Coherent Tunneling Through Cyclic Molecules Containing Ru and Os as Redox Active Centers
Xin Zhao, Robert Stadler
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru…
physics.chem-ph2018★ 13 cited
A Density Functional Theory based study of Electron Transport Through Ferrocene Compounds with Different Anchor Groups in Different Adsorption Configurations of A STM-setup
Xin Zhao, Robert Stadler
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moi…