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
Comparison study of bound states for diatomic molecules using Kratzer, Morse, and modified Morse potentials
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DOI: 10.1088/1402-4896/ac514c
Abstract: In this paper, the bound-state energy eigenvalues for several diatomic molecules (O2, I2, N2, H2, CO, NO, LiH, HCl) are computed for various quantum numbers using the shifted 1/N expansion method with the Kratzer, Morse… read more here.
Keywords: kratzer morse; diatomic molecules; morse potentials; modified morse ... See more keywords
An innovative treatment of anharmonic and Morse potentials to determine the spectroscopic constants of diatomic molecules
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DOI: 10.1088/1402-4896/ad59db
Abstract: In this work, we develop an operational method to determine the explicit expressions of the spectroscopic constants ω e , ω e x e , ω e y e , and ω e z e… read more here.
Keywords: constants diatomic; spectroscopic constants; morse potentials; innovative treatment ... See more keywords