Gold(I) - Heterocyclic Carbene hydration process; ab initio, DFT and QM/MM molecular dynamics study

Name: Gold(I) - Heterocyclic Carbene hydration process; ab initio, DFT and QM/MM molecular dynamics study
Published: 2025-06-02T04:05:00+00:00
License: https://creativecommons.org/licenses/by/4.0/
Keywords: convergence of MD simulations

dataset

posted on 2025-06-02, 04:05 authored by Milan Říha, Markéta Munzarová, Jaroslav Burda

he supplementary part demonstrates convergence of two main solvation models: TIP3P and modified TIP3P water

Gold(I) - Heterocyclic Carbene hydration process; ab initio, DFT and QM/MM molecular dynamics study

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