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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Egile Nagusiak:	Pere Bancells i Blazquez, Federico Nicolás Pedron, Anthoni Alcaraz Torres, Elizane Efigenia de Moraes, Ivan Cole, Ernane de Freitas Martins
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2026-01-01
Saila:	Nanomaterials
Gaiak:	Lennard–Jones interfaces molecular modeling DFT QM/MM classical MD
Sarrera elektronikoa:	https://www.mdpi.com/2079-4991/16/3/160
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