Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

2018 ◽  
Vol 14 (7) ◽  
pp. 3686-3702 ◽  
Author(s):  
Agisilaos Chantzis ◽  
Joanna K. Kowalska ◽  
Dimitrios Maganas ◽  
Serena DeBeer ◽  
Frank Neese
Keyword(s):  
Wave Function ◽  
Transition Metals ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Main Group ◽  
Main Group Elements ◽  
X Ray ◽  
Efficient Calculation ◽  
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

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
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