QM/MM method for metal-organic interfaces

Journal of Computational Chemistry
Maria L SushkoAlexander L Shluger

Abstract

We present a QM/MM method for modeling metal/organic interfaces, which incorporates contributions from long-range electron correlation, characteristic to metals and non-bonded interactions in organic systems. This method can be used to study structurally irregular systems. We apply the method to model finite size domains of self-assembled monolayers on the gold (111) surface and discuss the influence of boundary effects on the electrostatic and electronic properties of these systems.

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Citations

Oct 9, 2012·The Journal of Chemical Physics·I V BodrenkoF Della Sala
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Oliver T HofmannReinhard J Maurer

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