Ontology highlight
ABSTRACT:
SUBMITTER: Liang Q
PROVIDER: S-EPMC6659686 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
Liang Qiaohao Q Dwaraknath Shyam S Persson Kristin A KA
Scientific data 20190726 1
Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental ...[more]