ARTICLE
|
doi:10.20944/preprints202403.0578.v1
Subject:
Chemistry And Materials Science,
Nanotechnology
Keywords:
Car– Parrinello molecular dynamics; graphene nanopores; hexagonal boron nitride nanopores; structure of water; partial ion dehydration; water desalination
Online: 11 March 2024 (18:12:33 CET)
ARTICLE
|
doi:10.20944/preprints202007.0332.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Car-Parrinello molecular dynamics; ab-initio molecular dynamics; sum-frequency generation spectroscopy; maximally localized Wannier orbitals
Online: 15 July 2020 (10:25:31 CEST)