Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III QM/MM MD simulations of solid-state systems at the example of layered carbon structures

Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III : QM/MM MD simulations of solid-state systems at the example of layered carbon structures

© 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 45(2024), 26 vom: 05. Aug., Seite 2186-2197
1. Verfasser: Purtscher, Felix R S (VerfasserIn)
Weitere Verfasser: Hofer, Thomas S
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2024
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article MD simulation QM/MM QM/MM link bonds force field parametrization graphite/graphene ion storage lithium intercalation solid‐state systems surface adsorption
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