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Improved ab initio molecular dynamics–based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics2026 The Journal of Chemical Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies
Akshdeep Singh, Marvin Kasterke, Mansi Aliveli, Thorsten Brands, Hans-Jürgen Koß, Jörn Viell, +1 more
1citations -
Ab initio polaritonic chemistry on diverse quantum computing platforms: Ansatz circuit design for qubit, qudit, and hybrid qubit-qumode architectures2025 Physical Review A article Computer Science Quantum Computing Algorithms and Architecture Open access
Even Chiari, Wafa Makhlouf, Lucie Pepe, Emiel Koridon, Johanna Klein, Bruno Senjean, +2 more
2citations -
Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations2022 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access
Yazhi Xu, Yuxing Zhou, Xudong Wang, Wei Zhang, Evan Ma, Volker L. Deringer, +1 more
56citations -
Ab Initio Investigation of Amorphous and Crystalline Arsenic Sesqui‐Chalcogenides: Optical Properties Explained by Metavalent Bonding2024 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides
Xueyang Shen, Jiayue Wang, Suyang Sun, Matthias Wuttig, Riccardo Mazzarello, Wei Zhang
3citations -
Ab initio molecular dynamics and materials design for embedded phase-change memory2021 npj Computational Materials article Materials Science Phase-change materials and chalcogenides Open access
Liang Sun, Yuxing Zhou, Xudong Wang, Yuhan Chen, Volker L. Deringer, Riccardo Mazzarello, +1 more
70citations -
Atomic‐Scale Study on Core–Shell Cu Precipitation in Steels: Atom Probe Tomography and Ab Initio Calculations2024 steel research international article Engineering Microstructure and Mechanical Properties of Steels Open access
Xiao Huan Shen, Yixu Wang, Zigan Xu, Bowen Zou, Enzo Liotti, Richard Dronskowski, +1 more
3citations -
Change in Structure of Amorphous Sb–Te Phase‐Change Materials as a Function of Stoichiometry2021 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access
Shehzad Ahmed, Xudong Wang, Yuxing Zhou, Yuhan Chen, Liang Sun, Wei Zhang, +1 more
22citations