Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes

2018 ◽  
Vol 9 (18) ◽  
pp. 5583-5591 ◽  
Author(s):  
Dumitru-Claudiu Sergentu ◽  
Thomas J. Duignan ◽  
Jochen Autschbach
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Excited States ◽  
Ab Initio Study ◽  
X Ray ◽  
X Ray Absorption

Ab-initio method for X-ray absorption spectra simulation of hydride molecular ions

2017 ◽  
Author(s):  
Alessandra Puglisi ◽  
Nicolas Sisourat ◽  
Stéphane Carniato
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Molecular Ions ◽  
Ab Initio Method ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

2018 ◽  
Vol 15 (1) ◽  
pp. 477-489 ◽  
Author(s):  
Meiyuan Guo ◽  
Erik Källman ◽  
Rahul V. Pinjari ◽  
Rafael C. Couto ◽  
Lasse Kragh Sørensen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
Ab Initio Modeling ◽  
X Ray Absorption

X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory

2022 ◽  
Author(s):  
Dumitru-Claudiu Sergentu ◽  
Jochen Autschbach
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
X Ray ◽  
X Ray Absorption ◽  
Metal Ligand

The calculation of X-ray absorption structures with relativistic multiconfiguration ab-initio wavefunction approaches helps elucidating metal-ligand bonding in lanthanide and actinide complexes.

Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra

2021 ◽  
Vol 154 (15) ◽  
pp. 154108
Author(s):  
Sebastian M. Thielen ◽  
Manuel Hodecker ◽  
Julia Piazolo ◽  
Dirk R. Rehn ◽  
Andreas Dreuw
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
X Ray ◽  
X Ray Absorption

Effect of Optical Excitation on the Band Structure and X-Ray Absorption Spectra of BaBiO3-Based High-Temperature Superconductors: Ab Initio Calculation

JETP Letters ◽  
2019 ◽  
Vol 110 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Ya. V. Zhumagulov ◽  
A. V. Krasavin ◽  
A. E. Lukyanov ◽  
V. D. Neverov ◽  
A. A. Yaroslavtsev ◽  
...  
Keyword(s):  
High Temperature ◽  
Band Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Ab Initio Calculation ◽  
High Temperature Superconductors ◽  
Optical Excitation ◽  
X Ray ◽  
X Ray Absorption

X-Ray absorption spectra of microsolvated metal cations

2016 ◽  
Vol 18 (25) ◽  
pp. 16671-16681 ◽  
Author(s):  
T. Miteva ◽  
J. Wenzel ◽  
S. Klaiman ◽  
A. Dreuw ◽  
K. Gokhberg
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Metal Cations ◽  
X Ray ◽  
X Ray Absorption

Core excited states of microsolvated ions undergo substantial delocalisation whose degree strongly depends on the ion's charge.

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