Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

Title
Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches
Authors
Keywords
Operando, XANES, Structure determination, Time dependent DFT, Finite difference method, Multivariate curve resolution, Machine learning
Journal
CATALYSIS TODAY
Volume -, Issue -, Pages -
Publisher
Elsevier BV
Online
2018-11-09
DOI
10.1016/j.cattod.2018.10.071

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