scholarly journals Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

1998 ◽  
Vol 108 (22) ◽  
pp. 9487-9497 ◽  
Author(s):  
D. Roccatano ◽  
H. J. C. Berendsen ◽  
P. D’Angelo
Keyword(s):  
Molecular Dynamics ◽  
Fine Structure ◽  
Molecular Dynamics Simulations ◽  
Methanol Solution ◽  
Intermolecular Potential ◽  
Potential Models ◽  
X Ray ◽  
Dynamics Simulations ◽  
X Ray Absorption

Molecular dynamics simulations of EXAFS in germanium

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Janis Timoshenko ◽  
Alexei Kuzmin ◽  
Juris Purans
Keyword(s):  
Molecular Dynamics ◽  
Fine Structure ◽  
Molecular Dynamics Simulations ◽  
Multiple Scattering ◽  
Thermal Effects ◽  
Single Scattering ◽  
X Ray ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
X Ray Absorption

AbstractClassical molecular dynamics simulations have been performed for crystalline germanium with the aim to estimate the thermal effects within the first three coordination shells and their influence on the single-scattering and multiple-scattering contributions to the Ge K-edge extended x-ray absorption fine structure (EXAFS).

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).

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