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Probing vibrational coupling via a grid‐based quantum approach—an efficient strategy for accurate calculations of localized normal modes in solid‐state systems
In this work an approach to investigate the properties of strongly localized vibrational modes of functional groups in bulk material and on solid‐state surfaces is presented. The associated normal mode vectors are approximated solely on the basis of structural information and obtained via diagonaliz...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6767160/ https://www.ncbi.nlm.nih.gov/pubmed/30341952 http://dx.doi.org/10.1002/jcc.25533 |