First-principles studies on the structural and spectral properties of C72 isomers and the chlorinated derivative C72Cl4

2016 ◽  
Vol 18 (11) ◽  
pp. 8049-8058 ◽  
Author(s):  
Jiayuan Qi ◽  
Xiaoying Hu ◽  
Huanhuan Zhu ◽  
Mei Zheng
Keyword(s):  
First Principles ◽  
Spectral Properties ◽  
Geometrical Structures ◽  
X Ray

The electronic/geometrical structures, X-ray and UV-vis spectra from first-principles simulations of the elusive C2v-, D6d-C72 and C2-C72Cl4 have been explored.

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.

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 Structural and spectral properties of a non-classical C58 isomer and its fluorinated derivatives in theory

RSC Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1472-1481
Author(s):  
Xiaoxi Song ◽  
Renfeng Mao ◽  
Ziwei Wang ◽  
Jiayuan Qi
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
X Ray ◽  
System P ◽  
Fluorinated Derivatives

The X-ray spectra have good isomer dependence and give a comprehensive insight of the electronic structure of the system.

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.

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
P. N. Shkumat ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Spectroscopy Studies
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