X-ray Crystallographic and First-Principles Theoretical Studies of K2[TcOCl5] and UV/Vis Investigation of the [TcOCl5]2-and [TcOCl4]-Ions

2013 ◽  
Vol 2013 (7) ◽  
pp. 1097-1104 ◽  
Author(s):  
Erik V. Johnstone ◽  
Philippe F. Weck ◽  
Frederic Poineau ◽  
Eunja Kim ◽  
Paul M. Forster ◽  
...  
Keyword(s):  
First Principles ◽  
Theoretical Studies ◽  
X Ray

ChemInform Abstract: X-Ray Crystallographic and First-Principles Theoretical Studies of K2[TcOCl5] and UV/Vis Investigation of the [TcOCl5]2-and [TcOCl4]-Ions.

ChemInform ◽  
2013 ◽  
Vol 44 (47) ◽  
pp. no-no
Author(s):  
Erik V. Johnstone ◽  
Philippe F. Weck ◽  
Frederic Poineau ◽  
Eunja Kim ◽  
Paul M. Forster ◽  
...  
Keyword(s):  
First Principles ◽  
Theoretical Studies ◽  
X Ray

Theoretical studies on characterization of heterofullerene C58B2 isomers by X-ray spectroscopy

RSC Advances ◽  
2016 ◽  
Vol 6 (99) ◽  
pp. 96752-96761 ◽  
Author(s):  
Jiayuan Qi ◽  
Huanhuan Zhu ◽  
Mei Zheng ◽  
Xiaoying Hu
Keyword(s):  
First Principles ◽  
Theoretical Studies ◽  
Geometrical Structures ◽  
X Ray

The electronic/geometrical structures and X-ray spectra from first-principles simulations of two hetero-fullerenes 1,4-/1,16-C58B2 and the counterpart Ih-C60 have been explored.

Theoretical and Experimental Ti-K NEXAFS of Various Ti-Oxides

2005 ◽  
Vol 475-479 ◽  
pp. 3119-3122
Author(s):  
Teruyasu Mizoguchi ◽  
Masaki Sakurai ◽  
Atsutomo Nakamura ◽  
Takeo Sasaki ◽  
Yukio Sato ◽  
...  
Keyword(s):  
First Principles ◽  
Main Peak ◽  
Theoretical Studies ◽  
Linear Combinations ◽  
Edge Structure ◽  
X Ray ◽  
Atomic Orbitals ◽  
Ti Oxides ◽  
X Ray Absorption ◽  
Experimental And Theoretical Studies

Near-edge structure of X-ray absorption spectrum (NEXAFS) of various Ti-oxides were investigated by combined with first principles orthogonalized linear combinations of atomic orbitals (OLCAO) method. From experimental and theoretical studies on the NEXAFS of the tetravalent and trivalent Ti-oxides, including rutile, anatase, brookite, columbite, and Ti2O3, it was found that the valence state of Ti can be identified by regarding the positions of the spectral onset and the shoulder in the main-peak of Ti-K NEXAFS.

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

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

scholarly journals Table-top extreme ultraviolet second harmonic generation

2021 ◽  
Vol 7 (21) ◽  
pp. eabe2265
Author(s):  
Tobias Helk ◽  
Emma Berger ◽  
Sasawat Jamnuch ◽  
Lars Hoffmann ◽  
Adeline Kabacinski ◽  
...  
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Extreme Ultraviolet ◽  
Second Harmonic ◽  
High Harmonic ◽  
Electronic Structure Calculations ◽  
Free Electron Lasers ◽  
X Ray ◽  
Structure Calculations

The lack of available table-top extreme ultraviolet (XUV) sources with high enough fluxes and coherence properties has limited the availability of nonlinear XUV and x-ray spectroscopies to free-electron lasers (FELs). Here, we demonstrate second harmonic generation (SHG) on a table-top XUV source by observing SHG near the Ti M2,3 edge with a high-harmonic seeded soft x-ray laser. Furthermore, this experiment represents the first SHG experiment in the XUV. First-principles electronic structure calculations suggest the surface specificity and separate the observed signal into its resonant and nonresonant contributions. The realization of XUV-SHG on a table-top source opens up more accessible opportunities for the study of element-specific dynamics in multicomponent systems where surface, interfacial, and bulk-phase asymmetries play a driving role.

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