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

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 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.

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