A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the forma...
Main Authors: | , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-01-01
|
Series: | Applied Sciences |
Subjects: | |
Online Access: | https://www.mdpi.com/2076-3417/12/2/780 |