On the Spectroscopic Modeling of Localized Defects in Sodalites by TD-DFT
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DOI: 10.1021/acs.jpcc.0c00615
Abstract: In this work, we designed a simulation protocol to investigate the spectroscopic properties of point defects in sodalite minerals, Na8Si6Al6O24Cl2, using time-dependent density functional theory. T... read more here.
Keywords: defects sodalites; modeling localized; spectroscopic; spectroscopic modeling ... See more keywords