Thermal Effects on Mixed Metal (Zn/Al) Layered Double Hydroxides: Direct Modeling of the X-Ray Powder Diffraction Line Shape Through Molecular Dynamics Simulations

2008 ◽  
Vol 20 (17) ◽  
pp. 5585-5592 ◽  
Author(s):  
Giuseppe M. Lombardo ◽  
Giuseppe C. Pappalardo ◽  
Ferdinando Costantino ◽  
Umberto Costantino ◽  
Michele Sisani
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Powder Diffraction ◽  
Layered Double Hydroxides ◽  
Line Shape ◽  
Thermal Effects ◽  
X Ray ◽  
Direct Modeling ◽  
Dynamics Simulations ◽  
Double Hydroxides

A Novel Integrated X-Ray Powder Diffraction (XRPD) and Molecular Dynamics (MD) Approach for Modelling Mixed-Metal (Zn, Al) Layered Double Hydroxides (LDHs).

ChemInform ◽  
2006 ◽  
Vol 37 (11) ◽  
Author(s):  
Giuseppe M. Lombardo ◽  
Giuseppe C. Pappalardo ◽  
Francesco Punzo ◽  
Ferdinando Costantino ◽  
Umberto Costantino ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Powder Diffraction ◽  
Layered Double Hydroxides ◽  
X Ray ◽  
Mixed Metal ◽  
Double Hydroxides

A Novel Integrated X-ray Powder Diffraction (XRPD) and Molecular Dynamics (MD) Approach for Modelling Mixed-Metal (Zn, Al) Layered Double Hydroxides (LDHs)

2005 ◽  
Vol 2005 (24) ◽  
pp. 5026-5034 ◽  
Author(s):  
Giuseppe M. Lombardo ◽  
Giuseppe C. Pappalardo ◽  
Francesco Punzo ◽  
Ferdinando Costantino ◽  
Umberto Costantino ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Powder Diffraction ◽  
Layered Double Hydroxides ◽  
X Ray ◽  
Mixed Metal ◽  
Double Hydroxides

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).

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations
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