Exploring Theory and Simulation of Nanostructures: A Review Series

Dear Colleagues,

Nanostructures are increasingly used in modern materials science, enabling breakthroughs in electronics, energy storage, catalysis, and biomedicine; consequently, the knowledge of their behavior at the nanoscale requires robust theoretical frameworks and advanced simulation techniques capable of capturing phenomena dominated by quantum effects, surface interactions, and size-dependent properties. This Special Issue aims to explore the foundational theories and state-of-the-art simulation methods used to investigate nanostructures, including quantum mechanical models such as density functional theory (DFT), many-body perturbation theory, and tight-binding approaches, as well as classical and semiclassical techniques like molecular dynamics and Monte Carlo simulations. We are interested in understanding how these methods are applied to study the structural, electronic, optical, and mechanical properties of various nanostructured systems, including nanoparticles, nanowires, 2D materials, and hybrid nanocomposites. Contributions related to challenges of scalability, accuracy, and computational cost are welcome, alongside emerging strategies such as machine learning, multiscale modeling, and high-throughput screening, in order to provide a comprehensive overview of the theoretical and computational framework for the predictive design and discovery of next-generation nanomaterials.

Dr. Rossana Dimitri
Dr. Francesco Tornabene
Dr. Matteo Viscoti
Guest Editors

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