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multi-scale modelling

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2 results in Keywords: multi-scale modelling

Theoretical and Computational Chemistry

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Bessner, Adri C. T. van Duin, Timo Jacob

Version 1 posted 15 September 2022

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Biological and Medicinal Chemistry

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment

Hima Bindu Kolli, Antonio de Nicola, Sigbjørn Løland Bore, Ken Schäfer, Gregor Diezemann, Jürgen Gauss, Toshihiro Kawakatsu, Zhong-Yuan Lu, You-Liang Zhu, Giuseppe Milano, Michele Cascella

Version 1 posted 14 May 2018

607

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