Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO<sub>2</sub> Nanoparticles

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO<sub>2</sub> Nanoparticles

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for local and semilocal density functionals, whereas...

Full description

Bibliographic Details
Main Authors: Asmus Ougaard Dohn, Daniele Selli, Gianluca Fazio, Lorenzo Ferraro, Jens Jørgen Mortensen, Bartolomeo Civalleri, Cristiana Di Valentin
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Molecules
Subjects:
QM/MM
multiscale
nanoparticles
force field parameters
water
titanium dioxide
geometry optimization
molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/23/11/2958

Internet

https://www.mdpi.com/1420-3049/23/11/2958

Similar Items