Zobrazeno 1 - 10
of 762
pro vyhledávání: '"Metal L-edge"'
Autor:
Peter Krüger
Publikováno v:
Symmetry, Vol 15, Iss 2, p 472 (2023)
Recently we have proposed a simple method for obtaining the parameters of a ligand field multiplet model for L-edge spectra calculations from density functional theory. Here we generalize the method to systems where the metal site has arbitrary point
Externí odkaz:
https://doaj.org/article/2fe37227b6ec48a69fbc6d54f5fcbbac
Autor:
Kaan Atak, Bernd von Issendorff, J. Tobias Lau, Xin Wang, Christine Bülow, S. Klumpp, Piter S. Miedema, Thomas Schlathölter, Sadia Bari, Simone Techert, Meiyuan Guo, Simon Dörner, Martin Timm, Lucas Schwob, Kaja Schubert, V. Zamudio-Bayer
Publikováno v:
Chemical Science, 12, 3966-3976. ROYAL SOC CHEMISTRY
Chemical Science
Chemical science 12, 3966-3976 (2021). doi:10.1039/D0SC06591A
Chemical Science
Chemical science 12, 3966-3976 (2021). doi:10.1039/D0SC06591A
The local electronic structure of the metal-active site and the deexcitation pathways of metalloporphyrins are crucial for numerous applications but difficult to access by commonly employed techniques. Here, we applied near-edge X-ray absorption mass
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7362303f50caddd7cf01b4033d477e4e
https://doi.org/10.1039/D0SC06591A
https://doi.org/10.1039/D0SC06591A
Akademický článek
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Publikováno v:
Inorganic Chemistry Frontiers. 7:1927-1938
The electronic structure of a compound plays a key role in its functionality and hence its applications. The core-level X-ray spectroscopy technique at the metal L-edge is widely used for probing the valence electronic structure. The X-ray spectral f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d044d60244aa1d38e229b2811ca466d7
https://doi.org/10.1039/d0qi00148a
https://doi.org/10.1039/d0qi00148a
Publikováno v:
Materials Science in Semiconductor Processing. 70:78-82
The ionization and diffusion of metal atoms at metal/SiO 2 interfaces under an electric field are studied by first-principles calculation. It is shown that the ionization of metal atoms occurs when the hybridization of metal-atom electronic states wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bddc388081c3731549d977c43fca4b1
https://doi.org/10.1016/j.mssp.2016.09.010
https://doi.org/10.1016/j.mssp.2016.09.010
Publikováno v:
Doklady Physical Chemistry. 476:157-160
Modern quantum-chemical and photophysical methods have been used to study the structure of the frontier molecular orbitals and the nature of ligand-to-metal charge transfer (LMCT) transitions of structurally complex d 0-metallocenes. It has been show
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::896ab0c05027f7977cf59262928fd3b0
https://doi.org/10.1134/s0012501617090032
https://doi.org/10.1134/s0012501617090032
Autor:
Efrain E. Rodriguez, Xiuquan Zhou
Publikováno v:
Chemistry of Materials. 29:5737-5752
We provide a perspective on a series of materials that we have termed tetrahedral transition metal chalcogenides (TTMCs), which have a common layered structural motif that could carry novel functionalities on account of the d-orbital filling. While s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61d01a097503bcc208ae4f2f2c3ce6fa
https://doi.org/10.1021/acs.chemmater.7b01561
https://doi.org/10.1021/acs.chemmater.7b01561
Publikováno v:
RSC Advances. 7:24925-24932
By means of first-principles calculations, the interaction of twelve different transition metal atoms (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) of groups VIII–XI with phosphomolybdic acid (H3PMo12O40, PMA), a newly emerging medium fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::650a310344fa39a39146be5bc723589e
https://doi.org/10.1039/c7ra03490c
https://doi.org/10.1039/c7ra03490c
Autor:
Kubin, Markus
Photosynthetic water splitting is catalyzed at a Mn4CaO5 complex in the photosystem II protein (PS II). A fundamental understanding of this reduction-oxidation reaction requires detailed information on the electronic structure of the Mn4CaO5 complex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebcf3b2d5074c9f9187e2dfcbbfba3c6
https://depositonce.tu-berlin.de/handle/11303/10069
https://depositonce.tu-berlin.de/handle/11303/10069
Autor:
Rafael C. Couto, Rahul V. Pinjari, Roland Lindh, Kristine Pierloot, Lasse Kragh Sørensen, Meiyuan Guo, Erik Källman, Marcus Lundberg
The capability of the multiconfigurational restricted active space approach to identify electronic structure from spectral fingerprints is explored by applying it to iron L-edge X-ray absorption spectroscopy (XAS) of three heme systems that represent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9cd5dd34bdea54b6780125a8e0a9538
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-375846
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-375846