Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations

2018 ◽  
Vol 122 (22) ◽  
pp. 5885-5896 ◽  
Author(s):  
Dolores García-Toral ◽  
Minerva González-Melchor ◽  
Juan F. Rivas-Silva ◽  
Efraín Meneses-Juárez ◽  
José Cano-Ordaz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
First Principles ◽  
First Principles Calculations ◽  
Classical Molecular Dynamics

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.

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

First-Principles Calculations on Boron–Nitride Nanotubes

2004 ◽  
Vol 73 (9) ◽  
pp. 2469-2472 ◽  
Author(s):  
Noejung Park ◽  
Jongweon Cho ◽  
Hisashi Nakamura
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Boron Nitride Nanotubes ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document