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Magnetic anisotropy and structural flexibility in the field-induced single ion magnets [Co{(OPPh 2 )(EPPh 2 )N} 2 ], E = S, Se, explored by experimental and computational methods
Eleftherios Ferentinos, Demeter Tzeli, Silvia Sottini, E. J. J. Groenen, Mykhaylo Ozerov, Giordano Poneti, +3 more
15citations -
Prediction of the Joint Toxicity of Multiple Engineered Nanoparticles: The Integration of Classic Mixture Models and In Silico Methods2020 Chemical Research in Toxicology article Materials Science Nanoparticles: synthesis and applications Open access
Fan Zhang, Zhuang Wang, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations -
Thermodynamic regularization based computational framework for strain-induced crystallization2026 Computer Methods in Applied Mechanics and Engineering article Materials Science Polymer crystallization and properties Open access
Mahmood Jabareen, Vu Nguyen-Xuân, Mikhail Itskov, Jean‐Benoît Le Cam, Vu Ngoc Khiêm
0citations -
Thermodynamic regularization based computational framework for strain-induced crystallization2026 Computer Methods in Applied Mechanics and Engineering article Materials Science Solidification and crystal growth phenomena Open access
Mahmood Jabareen, Vu Nguyen-Xuân, Mikhail Itskov, Jean‐Benoît Le Cam, Vu Ngoc Khiêm
0citations -
Computing formation enthalpies through an explainable machine learning method: the case of lanthanide orthophosphates solid solutions2024 Frontiers in Applied Mathematics and Statistics article Materials Science Machine Learning in Materials Science Open access
Edoardo Di Napoli, Xinzhe Wu, Thomas Bornhake, Piotr M. Kowalski
1citations -
A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene2021 Modelling and Simulation in Materials Science and Engineering article Materials Science Machine Learning in Materials Science
Zugang Liu, Xinpeng Zhao, Heyuan Wang, Yuan Ma, Lei Gao, Haiyou Huang, +3 more
9citations -
Reduced FFT-Based Simulation of a Mechanically Loaded Clustered Microstructure Using an Adaptive Set of Fourier Modes2022 Key engineering materials article Materials Science Microstructure and mechanical properties Open access
Johanna Waimann, Christian Gierden, Annika Schmidt, Bob Svendsen, Stefanie Reese
6citations -
Coarse-grained physics-based modelling for tape casting of fuel-electrode supports in Solid Oxide Cells2025 Journal of Power Sources article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Tan Le Dinh, Mohammed Alabdali, Franco M. Zanotto, Hartmut Schlenz, Norbert Heribert Menzler, Olivier Guillon, +1 more
1citations -
Modeling and simulation of microstructure in metallic systems based on multi-physics approaches2022 npj Computational Materials article Materials Science Microstructure and mechanical properties Open access
Jaber Rezaei Mianroodi, Pratheek Shanthraj, Chuanlai Liu, Samad Vakili, Sharan Roongta, Nima Hamidi Siboni, +6 more
37citations -
Common workflows for computing material properties using different quantum engines2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, +19 more
40citations -
kMap.py: A Python program for simulation and data analysis in photoemission tomography2021 Computer Physics Communications article Materials Science Electron and X-Ray Spectroscopy Techniques Open access
Dominik Brandstetter, Xiaosheng Yang, Daniel Lüftner, Frank Stefan Tautz, Peter Puschnig
1citations