Thermodynamic and structural description of relative solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations

2021 ◽  
Vol 341 ◽  
pp. 117214
Author(s):  
Haroldo C. Da Silva ◽  
Andrew S. Paluch ◽  
Luciano T. Costa ◽  
Wagner B. De Almeida
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Structural Description ◽  
Relative Solubility ◽  
Dynamics Simulations

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.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

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