Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)

Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)

We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, me...

Full description

Bibliographic Details
Main Authors: Yong Xue, G. Ali Mansoori
Format: Article
Language:English
Published: MDPI AG 2010-01-01
Series:International Journal of Molecular Sciences
Subjects:
adamantane
amantadine
density functional theory
diamantane
diamondoids
MD simulation
memantine
nanotechnology
RDF
rimantadine
self-assembly
simulation annealing
structure factor
Online Access:http://www.mdpi.com/1422-0067/11/1/288/

Internet

http://www.mdpi.com/1422-0067/11/1/288/

Similar Items