Theoretical modeling and interpretation of X-ray absorption spectra of liquid water

2006 ◽  
Vol 8 (41) ◽  
pp. 4744 ◽  
Author(s):  
R. L. C. Wang ◽  
H. J. Kreuzer ◽  
M. Grunze
Keyword(s):  
Absorption Spectra ◽  
Liquid Water ◽  
Theoretical Modeling ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

2018 ◽  
Vol 121 (13) ◽  
Author(s):  
Zhaoru Sun ◽  
Lixin Zheng ◽  
Mohan Chen ◽  
Michael L. Klein ◽  
Francesco Paesani ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Liquid Water ◽  
Electron Hole ◽  
Hole Theory ◽  
X Ray ◽  
X Ray Absorption

Theoretical modeling of the L2,3-edge X-ray absorption spectra of Mn(acac)2 and Co(acac)2 complexes

2016 ◽  
Vol 18 (3) ◽  
pp. 2242-2249 ◽  
Author(s):  
Silvia Carlotto ◽  
Mauro Sambi ◽  
Andrea Vittadini ◽  
Maurizio Casarin
Keyword(s):  
Absorption Spectra ◽  
Theoretical Modeling ◽  
X Ray ◽  
Tetrahedral Environment ◽  
X Ray Absorption

Mn(acac)2 and Co(acac)2 L2,3-edge spectra were successfully modeled by the DFT/ROCIS method. Both Mn(ii) and Co(ii) have a distorted tetrahedral environment and, similarly to other M(ii) complexes, the higher EE side of L3 and L2 includes states, which involve MLCT transitions.

Mn(acac) 2 and Mn(acac) 3 complexes, a theoretical modeling of their L 2,3 -edges X-ray absorption spectra

Polyhedron ◽  
2017 ◽  
Vol 135 ◽  
pp. 216-223 ◽  
Author(s):  
Silvia Carlotto ◽  
Mauro Sambi ◽  
Andrea Vittadini ◽  
Maurizio Casarin
Keyword(s):  
Absorption Spectra ◽  
Theoretical Modeling ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Isotope effects in x-ray absorption spectra of liquid water

2020 ◽  
Vol 102 (11) ◽  
Author(s):  
Chunyi Zhang ◽  
Linfeng Zhang ◽  
Jianhang Xu ◽  
Fujie Tang ◽  
Biswajit Santra ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Liquid Water ◽  
Isotope Effects ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

2008 ◽  
Vol 20 (20) ◽  
pp. 205105 ◽  
Author(s):  
Christopher D Cappa ◽  
Jared D Smith ◽  
Kevin R Wilson ◽  
Richard J Saykally
Keyword(s):  
Absorption Spectra ◽  
Liquid Water ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectra of nucleotides (AMP, GMP, and CMP) in liquid water solutions near the nitrogen K-edge

2010 ◽  
Vol 495 (1-3) ◽  
pp. 90-95 ◽  
Author(s):  
Masatoshi Ukai ◽  
Akinari Yokoya ◽  
Kentaro Fujii ◽  
Yuji Saitoh
Keyword(s):  
Absorption Spectra ◽  
Liquid Water ◽  
X Ray ◽  
Water Solutions ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Vijaya Begum ◽  
Markus E. Gruner ◽  
Christian Vorwerk ◽  
Claudia Draxl ◽  
Rossitza Pentcheva
Keyword(s):  
Absorption Spectra ◽  
Theoretical Description ◽  
Many Body ◽  
X Ray ◽  
Many Body Effects ◽  
X Ray Absorption
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