Lennard–Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study

The interaction between water and metallic interfaces is crucial in many fields, and accurate modeling requires good parametrizations using reference data. In classical molecular dynamics (MD), an important part of this interaction is described using the Lennard–Jones (LJ) potential. However, previo...

Full beskrivning

Bibliografiska uppgifter

Huvudupphov:	Pere Bancells i Blazquez, Federico Nicolás Pedron, Anthoni Alcaraz Torres, Elizane Efigenia de Moraes, Ivan Cole, Ernane de Freitas Martins
Materialtyp:	Artigo
Språk:	Inglês
Utgiven:	MDPI AG 2026-01-01
Serie:	Nanomaterials
Ämnen:	Lennard–Jones interfaces molecular modeling DFT QM/MM classical MD
Länkar:	https://www.mdpi.com/2079-4991/16/3/160
Taggar:	Lägg till en tagg Inga taggar, Lägg till första taggen!