Encapsulation and Release of Doxorubicin from TiO2 Nanotubes: Experiment, Density Functional Theory Calculations, and Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Sadaf Shirazi-Fard ◽  
Fatemeh Mohammadpour ◽  
Amin Reza Zolghadr ◽  
Axel Klein
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Tio2 Nanotubes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dynamics Simulation ◽  
Functional Theory

Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

2005 ◽  
Vol 38 (20) ◽  
pp. 8562-8573 ◽  
Author(s):  
Shyamal K. Nath ◽  
Amalie L. Frischknecht ◽  
John G. Curro ◽  
John D. McCoy
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Silica Surfaces

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

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