Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene:  Detailed Reaction Mechanism from First-Principles and Hybrid QM/MM Molecular Dynamics Simulations

2004 ◽  
Vol 23 (13) ◽  
pp. 3218-3227 ◽  
Author(s):  
Alessandra Magistrato ◽  
Tom K. Woo ◽  
Antonio Togni ◽  
Ursula Rothlisberger
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Detailed Reaction Mechanism ◽  
Palladium Catalyzed ◽  
Dynamics Simulations

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

ACS Catalysis ◽  
2021 ◽  
pp. 11626-11638
Author(s):  
Carola Jerves ◽  
Rui P. P. Neves ◽  
Maria J. Ramos ◽  
Saulo da Silva ◽  
Pedro A. Fernandes
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Degrading Enzyme ◽  
Dynamics Simulations
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