Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients

А. Гуда, С.; A. Guda, Alexander; A. Soldatov, Mikhail; A. Lomachenko, Kirill; L. Bugaev, Aram; Lamberti, Carlo; Gawełda, Wojciech; Bressler, Christian; Smolentsev, Grigory; В. Солдатов, А.; Joly, Yves

doi:10.1021/acs.jctc.5b00327

Public

Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients

Published in Journal of Chemical Theory and Computation • Jul 28, 2015

Authors:

С. А. Гуда

Alexander A. Guda

Mikhail A. Soldatov

Abstract

Accurate modeling of the X-ray absorption near-edge spectra (XANES) is required to unravel the local structure of metal sites in complex systems and their structural changes upon chemical or light stimuli. Two relevant examples are reported here concerning the following: (i) the effect of molecular ...

Subject

XANES

Absorption (acoustics)

Molecular dynamics

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