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Simulating X-ray Sp...
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Norman, PatrickKTH,Teoretisk kemi och biologi
(författare)
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
- Artikel/kapitelEngelska2018
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2018-06-12
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AMER CHEMICAL SOC,2018
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LIBRIS-ID:oai:DiVA.org:kth-233601
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-233601URI
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https://doi.org/10.1021/acs.chemrev.8b00156DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:for swepub-publicationtype
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QC 20180827
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During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated experiments with needs for supporting theoretical investigations. Following a discussion about fundamental conceptual aspects of the physical nature of core excitations and the concomitant requirements on theoretical methods, an overview is given of the major developments made in electronic-structure theory for the purpose of simulating advanced X-ray spectroscopies, covering methods based on density-functional theory as well as wave function theory. The capabilities of these theoretical approaches are illustrated by an overview of simulations of selected linear and nonlinear X-ray spectroscopies, including X-ray absorption spectroscopy (XAS), X-ray natural circular dichroism (XNCD), X-ray emission spectroscopy (XES), resonant inelastic X-ray scattering (RIXS), and X-ray two-photon absorption (XTPA).
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Dreuw, AndreasRuprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
(författare)
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KTHTeoretisk kemi och biologi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Chemical Reviews: AMER CHEMICAL SOC118:15, s. 7208-72480009-26651520-6890
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