Quantum Mechanical Derived (VdW‐DFT) Transferable Lennard–Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111)
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DOI: 10.1002/admi.202400369
Abstract: The cysteine and alkanethiol adsorption on Au(111) surfaces is investigated using density functional theory (DFT) and classic molecular dynamics (MD). Understanding the S–Au interaction across different scales poses major challenges. DFT provides atomic‐level precision but… read more here.
Keywords: cysteine alkanethiol; alkanethiol adsorption; morse potentials; cysteine ... See more keywords