Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements

2021 ◽  
Vol 557 ◽  
pp. 153248
Author(s):  
Andrew R. Solano ◽  
Austin Clark ◽  
Kent P. Detrick ◽  
Matthew J. Memmott ◽  
Stella D. Nickerson
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics ◽  
Density Measurements ◽  
Experimental Density

Characterization of amorphous In2O3: An ab initio molecular dynamics study

2011 ◽  
Vol 99 (21) ◽  
pp. 211913 ◽  
Author(s):  
Antonio Aliano ◽  
Alessandra Catellani ◽  
Giancarlo Cicero
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics†

2000 ◽  
Vol 104 (11) ◽  
pp. 2333-2340 ◽  
Author(s):  
Emily A. A. Jarvis ◽  
Eyal Fattal ◽  
Antonio J. R. da Silva ◽  
Emily A. Carter
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Austin David Clark ◽  
Wan Luan Lee ◽  
Andrew Russell Solano ◽  
Tyler Bruce Williams ◽  
Gabriel Scott Meyer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics

Ab initio molecular dynamics simulations and experimental speciation study of levofloxacin under different pH conditions

2021 ◽  
Author(s):  
Emanuele Previti ◽  
Claudia Foti ◽  
Ottavia Giuffrè ◽  
Franz Saija ◽  
Jiri Sponer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Broad Spectrum ◽  
Ab Initio Molecular Dynamics ◽  
Broad Spectrum Antibiotic ◽  
Speciation Study ◽  
Ph Conditions ◽  
Dynamics Simulations ◽  
Wide Usage

Levofloxacin is an extensively employed broad-spectrum antibiotic belonging to the fluoroquinolone class. Although the extremely wide usage of levofloxacin for a plethora of diseases, the molecular characterization of this antibiotic...

Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics

2008 ◽  
Vol 44 (2) ◽  
pp. 802-806 ◽  
Author(s):  
R. Gao ◽  
X. Hui ◽  
H.Z. Fang ◽  
X.J. Liu ◽  
G.L. Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glass ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Molecular Dynamics
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