Exploring the Capabilities of X-ray Absorption Spectroscopy for Determining the Structure of Electrolyte Solutions:  Computed Spectra for Cr3+or Rh3+in Water Based on Molecular Dynamics

2002 ◽  
Vol 124 (36) ◽  
pp. 10911-10920 ◽  
Author(s):  
Patrick J. Merkling ◽  
Adela Muñoz-Páez ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectroscopy ◽  
Electrolyte Solutions ◽  
X Ray ◽  
Water Based ◽  
X Ray Absorption

Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy

2019 ◽  
Vol 117 (22) ◽  
pp. 3320-3328
Author(s):  
Daniel Z. Caralampio ◽  
Benjamin Reeves ◽  
Maria R. Beccia ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-ray absorption study

2019 ◽  
Vol 21 (13) ◽  
pp. 6958-6969 ◽  
Author(s):  
Matteo Busato ◽  
Paola D’Angelo ◽  
Andrea Melchior
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Absorption Spectroscopy ◽  
Absorption Study ◽  
X Ray ◽  
Dynamics Simulations ◽  
X Ray Absorption

Molecular dynamics simulations and X-ray absorption spectroscopy were employed to study Zn2+ ions in [Cnmim][Tf2N] (n = 2, 4).

scholarly journals Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy

2021 ◽  
Vol 60 (5) ◽  
pp. 3117-3130
Author(s):  
Richard C. Shiery ◽  
John L. Fulton ◽  
Mahalingam Balasubramanian ◽  
Manh-Thuong Nguyen ◽  
Jun-Bo Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Coordination Sphere ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Absorption
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