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- W1680931446 abstract "We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various results on a simple system such as a clean Au nanocontact and the same nanocontact in the presence of hydrogen that illustrate the applicability of this method in the study and interpretation of a large range of experiments in the field of molecular electronics." @default.
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- W1680931446 date "2003-01-15" @default.
- W1680931446 modified "2023-10-18" @default.
- W1680931446 title "Molecular electronics and first-principles methods" @default.
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