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Browsing Chemistry & Biochemistry by Author "Dahnovsky, Yuri"

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Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers 

Kletsov, Aleksey; Dahnovsky, Yuri; Ortiz, J.V. (2021-01-26)
A novel computational method for a surface Green’s function matrix is introduced for the calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an infinite number of principal ...