Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations

2020 ◽  
Vol 1200 ◽  
pp. 127056 ◽  
Author(s):  
Mahmoud K. Abdel-Latif ◽  
H.R. Abd El-Mageed ◽  
Hussein S. Mohamed ◽  
F.M. Mustafa
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Solvation Effect ◽  
Td Dft ◽  
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.

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory

2015 ◽  
Vol 17 (28) ◽  
pp. 18742-18750 ◽  
Author(s):  
Domenico Alberga ◽  
Aurélie Perrier ◽  
Ilaria Ciofini ◽  
Giuseppe Felice Mangiatordi ◽  
Gianluca Lattanzi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Charge Carrier ◽  
Dft Calculations ◽  
Charge Transport ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Marcus Theory ◽  
Organic Polymers ◽  
Amorphous Phases ◽  
Dynamics Simulations

Molecular dynamics simulations and DFT calculations are combined via Marcus theory to yield an estimate of charge carrier mobilities in the crystalline and amorphous phases of P3HT and PBTTT organic polymers.

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