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Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations.
M. Kaukonen
A. Gulans
P. Havu
Esko I. Kauppinen
Published in:
J. Comput. Chem. (2012)
Keyphrases
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van der waals
parameter values
density function
three dimensional
measured data
molecular dynamics
small number
monitoring system
numerical simulations
flow velocity