Chenhang Zheng, Peiheng Lai, Minggang Zeng, Hao Wu, Bharathi Madurai Srinivasan, Xintian Zhang, Yimin A. Wu, Yingbing Lin, Man‐Fai Ng, Ming Yang
Jie Huang, Niko Oinonen, Fabio Priante, Filippo Federici Canova, Lauri Kurki, Chen Xu, et al.
Abstract Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the probe particle model provide a cost-effective approach for rapid AFM…
Felix Arendt, Tina Waurischk, Stefan Reinsch, Andrea S. S. de Camargo, Marek Sierka
Abstract Discovering sustainable glass compositions demands navigating vast chemical spaces—a challenge that conventional experimentation cannot meet efficiently. Here we introduce the Simulation-Calibrated Active Learning Estimator (SCALE), a closed-loop framework uniting high-t…
Yang Li, Yanzhen Wang, Boheng Zhao, Xiaoxun Gong, Yuxiang Wang, Zechen Tang, et al.
Abstract In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial intelligence (AI) have begun to re…
Sragwin Nitturi, Ajay Rama Raju Datla, Kyu Taek Cho, Venkat Srinivasan
Abstract The microstructure of electrodes in lithium-ion batteries strongly influences the transport and electrochemical behavior of reactive species, ultimately affecting overall battery performance. While numerous studies have investigated how variations in electrode microstruc…