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

DOI Web Site 4 Citations

Sergey A. Guda
Alexander A. Guda
Mikhail A. Soldatov
Kirill A. Lomachenko

Department of Chemistry, NIS and CrisDi Centers, Turin University and INSTM Reference Center, 10125 Turin, Turin, Italy
Aram L. Bugaev
Carlo Lamberti

Department of Chemistry, NIS and CrisDi Centers, Turin University and INSTM Reference Center, 10125 Turin, Turin, Italy
Wojciech Gawelda

European XFEL, Albert-Einstein-Ring 19, 22761 Hamburg, Germany
Christian Bressler

European XFEL, Albert-Einstein-Ring 19, 22761 Hamburg, Germany
Grigory Smolentsev

Paul Scherer Institute, Villigen, 5232, Switzerland
Alexander V. Soldatov
Yves Joly

Inst NEEL, Université Grenoble Alpes, 38042 Grenoble, France

Journal

Journal of Chemical Theory and Computation

Journal of Chemical Theory and Computation 11 (9), 4512-4521, 2015-08-11

American Chemical Society (ACS)

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