Código QR (código de barras bidimensional)

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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Principais autores: Pere Bancells i Blazquez, Federico Nicolás Pedron, Anthoni Alcaraz Torres, Elizane Efigenia de Moraes, Ivan Cole, Ernane de Freitas Martins
פורמט: Artigo
שפה:Inglês
יצא לאור: MDPI AG 2026-01-01
סדרה:Nanomaterials
נושאים:
Lennard–Jones
interfaces
molecular modeling
DFT
QM/MM
classical MD
גישה מקוונת:https://www.mdpi.com/2079-4991/16/3/160
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