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...

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Autores principales:	Pere Bancells i Blazquez, Federico Nicolás Pedron, Anthoni Alcaraz Torres, Elizane Efigenia de Moraes, Ivan Cole, Ernane de Freitas Martins
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	MDPI AG 2026-01-01
Colección:	Nanomaterials
Materias:	Lennard–Jones interfaces molecular modeling DFT QM/MM classical MD
Acceso en línea:	https://www.mdpi.com/2079-4991/16/3/160
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