Sökning: onr:"swepub:oai:DiVA.org:kth-233601" >
Simulating X-ray Sp...
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
-
- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
-
- Dreuw, Andreas (författare)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
-
(creator_code:org_t)
- 2018-06-12
- 2018
- Engelska.
-
Ingår i: Chemical Reviews. - : AMER CHEMICAL SOC. - 0009-2665 .- 1520-6890. ; 118:15, s. 7208-7248
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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).
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- for (ämneskategori)
Hitta via bibliotek
Till lärosätets databas