A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses

2014 ◽  
Vol 16 (33) ◽  
pp. 17975-17982 ◽  
Author(s):  
Kateryna Sykina ◽  
Bruno Bureau ◽  
Laurent Le Pollès ◽  
Claire Roiland ◽  
Michaël Deschamps ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Chalcogenide Glasses ◽  
Natural Abundance ◽  
Dynamics Simulations

Fully-relaxed solid-state 77Se NMR experiments on isotopically enriched and natural abundance samples, molecular dynamics simulations and DFT calculations have been performed for a better understanding of the chalcogenide glasses.

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

2014 ◽  
Vol 118 (19) ◽  
pp. 5119-5129 ◽  
Author(s):  
Sara K. Hansen ◽  
Mikkel Vestergaard ◽  
Lea Thøgersen ◽  
Birgit Schiøtt ◽  
Niels Chr. Nielsen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Lipid Dynamics ◽  
Dynamics Simulations

scholarly journals Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

2021 ◽  
Vol 23 (1) ◽  
pp. 597-606
Author(s):  
Victor Ponce ◽  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Dynamics Simulations

Speciation at the SEI and SSE of a solid-state nanobattery.

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