Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients
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- Kirill A. Lomachenko
- Department of Chemistry, NIS and CrisDi Centers, Turin University and INSTM Reference Center, 10125 Turin, Turin, Italy
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- Carlo Lamberti
- Department of Chemistry, NIS and CrisDi Centers, Turin University and INSTM Reference Center, 10125 Turin, Turin, Italy
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- Wojciech Gawelda
- European XFEL, Albert-Einstein-Ring 19, 22761 Hamburg, Germany
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- Christian Bressler
- European XFEL, Albert-Einstein-Ring 19, 22761 Hamburg, Germany
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- Grigory Smolentsev
- Paul Scherer Institute, Villigen, 5232, Switzerland
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- Yves Joly
- Inst NEEL, Université Grenoble Alpes, 38042 Grenoble, France
収録刊行物
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- Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation 11 (9), 4512-4521, 2015-08-11
American Chemical Society (ACS)