Structure factor of blends of solvent-free nanoparticle–organic hybrid materials: density-functional theory and small angle X-ray scattering

Soft Matter ◽  
2014 ◽  
Vol 10 (45) ◽  
pp. 9120-9135 ◽  
Author(s):  
Hsiu-Yu Yu ◽  
Samanvaya Srivastava ◽  
Lynden A. Archer ◽  
Donald L. Koch
Keyword(s):  
Density Functional Theory ◽  
Hybrid Materials ◽  
Small Angle ◽  
Structure Factor ◽  
Density Functional ◽  
Solvent Free ◽  
Functional Theory ◽  
X Ray ◽  
Organic Hybrid ◽  
X Ray Scattering

Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory

2021 ◽  
Vol 95 (6) ◽  
pp. 1185-1193
Author(s):  
Jiying Zhao ◽  
Yongquan Zhou ◽  
Guangguo Wang ◽  
Lin Yang ◽  
Wenhua Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molten Salt ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density Functional Theory Modeling

2008 ◽  
Vol 112 (23) ◽  
pp. 5159-5166 ◽  
Author(s):  
Alejandro Fernández-Martínez ◽  
Gabriel J. Cuello ◽  
Mark R. Johnson ◽  
Fabrizio Bardelli ◽  
Gabriela Román-Ross ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

2017 ◽  
Vol 10 (12) ◽  
pp. 2626-2637 ◽  
Author(s):  
Reshma R. Rao ◽  
Manuel J. Kolb ◽  
Niels Bendtsen Halck ◽  
Anders Filsøe Pedersen ◽  
Apurva Mehta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Active Sites ◽  
Density Functional ◽  
Structural Transitions ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Surface structural transitions and active sites are identified using X-ray scattering and density functional theory.

scholarly journals Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile

2016 ◽  
Vol 18 (37) ◽  
pp. 26026-26032 ◽  
Author(s):  
Johannes Niskanen ◽  
Kuno Kooser ◽  
Jaakko Koskelo ◽  
Tanel Käämbre ◽  
Kristjan Kunnus ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Functional Simulation ◽  
Ray Scattering

Density functional theory simulations were used to study resonant inelastic X-ray scattering from liquid acetonitrile.

scholarly journals Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study

2019 ◽  
Vol 17 (1) ◽  
pp. 260-269 ◽  
Author(s):  
Tahoon M.A. ◽  
Gomaa E.A. ◽  
Suleiman M.H.A.
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydration Number ◽  
Sodium Ion ◽  
Water Molecules ◽  
Functional Theory ◽  
Water Binding ◽  
X Ray ◽  
X Ray Scattering ◽  
Scattering Study

AbstractSodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na+ obviously indicates that the influence of Na+ on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na+ is 5 and the hydration space (rNa-O) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H2O solvent was also determined. This work is important for additional identification of the Na+(H2O)n clusters in aqueous medium.

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