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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
10citations -
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 Materials Science Fusion materials and technologies 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 Materials Science X-ray Diffraction in Crystallography 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 -
Exploring Solute Behavior and Texture Selection in Magnesium Alloys at the Atomistic Level2023 arXiv (Cornell University) preprint Materials Science Magnesium Alloys: Properties and Applications Open access
Fatim-Zahra Mouhib, Zhuocheng Xie, Achraf Atila, Julien Guénolé, Sandra Korte‐Kerzel, Talal Al‐Samman
0citations -
Reply to ‘Comment on “Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations”’ by J. Joo and A. L. L. East, Phys. Chem. Chem. Phys., 2026, 28, DOI: 10.1039/D5CP02379C2026 JuSER (Forschungszentrum Jülich) letter Chemical Engineering Ionic liquids properties and applications Open access
Federico Parisi, Klaus Wippermann, Carsten Korte, Piotr M. Kowalski, Michael Hermann Eikerling, Christian Rodenbücher
0citations -
Reply to ‘Comment on “Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations”’ by J. Joo and A. L. L. East, Phys. Chem. Chem. Phys. , 2026, 28 , DOI: 10.1039/D5CP02379C2026 Physical Chemistry Chemical Physics letter Chemical Engineering Ionic liquids properties and applications Open access
Federico Parisi, Yingzhen Chen, Klaus Wippermann, Carsten Korte, Piotr M. Kowalski, Michael Hermann Eikerling, +1 more
0citations -
Foreword Special Issue on “New Simulation Methodologies for Next-Generation TCAD Tools”2021 IEEE Transactions on Electron Devices editorial Engineering Semiconductor materials and devices Open access
Christoph Jungemann, Fabrizio Bonani, Elena Gnani, Sung‐Min Hong, Seonghoon Jin, Xiaoyan Liu, +2 more
0citations -
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 -
From Atoms to Neuronal Spikes: A Multi-Scale Simulation Framework2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access
Vincenzo Carnevale, Thorsten Hater, Nauman Sultan, Giulia Rossetti, Sandra Diaz-Pier, Paolo Carloni
0citations -
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