期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 37, 页码 16713-16727出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21636h
关键词
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资金
- Italian MIUR
- CECAM (Centre Europeen de Calcul Atomique et Moleculaire)
Chemisorption of glycine on Si(100) has been studied by an integrated computational strategy based on perturbative anharmonic computations employing geometries and harmonic force fields evaluated by hybrid density functionals coupled to purposely tailored basis sets. It is shown that such a strategy allows the prediction of spectroscopic properties of isolated and chemisorbed molecules with comparable accuracy, paving the route toward a detailed analysis of surface-induced changes of glycine vibrational spectra.
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