Computational Design of Nanostructures and Related Experimental Validation
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 26 December 2025 | Viewed by 20
Special Issue Editor
Special Issue Information
Dear Colleagues,
This Special Issue focuses on the latest advances in computational simulations and experimental characterization in nanomaterials research, encompassing both independent research and collaborative innovation. In the computational sense, we are interested in the application of first-principles calculations, molecular dynamics simulations, multiscale modelling, and machine learning in the design of novel nanomaterials, such as two-materials, quantum_dots, nano_catalysts, ceramic materials, semiconductor materials, crystal structures, etc., including structure prediction, performance optimization, and mechanism studies. We will focus on collecting breakthrough results in advanced synthesis techniques, in situ characterization methods, and performance testing. At the same time, we also particularly welcome research works computation and experiments, which showcase the mutual inspiration between theoretical predictions and experimental verification. This Special Issue aims to provide a platform for communication in computational nanoscience, experimental nanotechnology and the cross-fertilization of the two, promoting the comprehensive development of nanomaterials from fundamental research to practical applications. We welcome original research submissions from related fields to promote the progress of nanomaterials science.
Dr. Xiaoli Yuan
Guest Editor
Manuscript Submission Information
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Keywords
- computational
- simulation
- first-principles calculations
- molecular dynamics
- experimental Validation
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