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Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials2024 Computational Materials Science article Materials Science Magnesium Alloys: Properties and Applications Open access
Hexin Wang, Julien Guénolé, Sandra Korte‐Kerzel, Talal Al‐Samman, Zhuocheng Xie
11citations -
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps2020 Computational Materials Science article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid, Frédéric Houllé, Zhuocheng Xie, Aruna Prakash, +1 more
242citations -
Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases2021 Journal of materials research/Pratt's guide to venture capital sources article Engineering Intermetallics and Advanced Alloy Properties Open access
Zhuocheng Xie, Dimitri Chauraud, Erik Bitzek, Sandra Korte‐Kerzel, Julien Guénolé
17citations -
Structure–property predictions in metallic glasses: Insights from data-driven atomistic simulations2024 Journal of materials research/Pratt's guide to venture capital sources article Engineering Metallic Glasses and Amorphous Alloys Open access
Gokul Raman Arumugam Kumar, Manish Aggarwal, S. Swayamjyoti, Param Punj Singh, Kisor Kumar Sahu, Raghavan Ranganathan
11citations -
Structural characterization of supramolecular hollow nanotubes with atomistic simulations and SAXS2020 Physical Chemistry Chemical Physics article Materials Science Supramolecular Self-Assembly in Materials Open access
Ilias Patmanidis, Alex H. de Vries, Tsjerk A. Wassenaar, Wenjun Wang, Giuseppe Portale, Siewert J. Marrink
22citations -
From Atoms to Neuronal Spikes: A Multiscale Simulation Framework2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access
Ana Damjanovic, Vincenzo Carnevale, Thorsten Hater, Nauman Sultan, Giulia Rossetti, Sandra Diaz-Pier, +1 more
0citations -
Using molecular simulation to understand the skin barrier2022 Progress in Lipid Research article Pharmacology, Toxicology and Pharmaceutics Advancements in Transdermal Drug Delivery Open access
Parashara Shamaprasad, Chloe O. Frame, Timothy C. Moore, Christopher R. Iacovella, Joke A. Bouwstra, Annette L. Bunge, +1 more
45citations -
Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium2022 RWTH Publications (RWTH Aachen) article Materials Science Magnesium Alloys: Properties and Applications Open access
Risheng Pei, Zhuocheng Xie, Sandra Korte‐Kerzel, Julien Guénolé, Talal Al‐Samman
4citations -
Atomic-scale modeling of defects in magnesium and its alloys: A review2025 Journal of Magnesium and Alloys article Materials Science Magnesium Alloys: Properties and Applications Open access
Zhuocheng Xie, Julien Guénolé, Hexin Wang, Joé Petrazoller, Fatim-Zahra Mouhib, Antoine Guitton, +3 more
0citations