Computational Design and Property Prediction of Nanomaterials
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 25 September 2026 | Viewed by 1084
Editor
Special Issue Information
Dear Colleagues,
Theoretical/computational investigations have always been an important part of nanomaterials research. Machine learning and AI have taken the computational design and property prediction of new, novel nanomaterials to another level. In addition to current nanomaterials research areas such as 2D materials, energy materials, nanophotonics and quantum nanoscale devices, new emerging research areas including additive manufacturing utilizing nanoparticles, alongside multiscale and multimaterial manufacturing, which can significantly benefit from computational design and property prediction calculations.
This Special Issue aims to present some of the most recent advances in computational modelling and design of nanomaterials or systems at the nanoscale.
Topics of interest for publication including, but not limited to, the following:
- Materials discovery using machine learning and AI
- 2D materials, van der Waals materials
- Carbon nanomaterials (carbon nanotubes, graphene, etc)
- Quantum nanoscale systems and devices
- Nanophotonics and nano-optics
- Nanomaterials for energy applications and sustainability
- Nanoscale manufacturing and fabrication
- Multiscale simulations of nanomaterials
Prof. Dr. Alper Buldum
Guest Editor
Manuscript Submission Information
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Keywords
- computer simulations
- modeling
- nanomaterials
- electronic transport
- heat transport
- molecular dynamics
- ab initio calculations
- 2D materials
- van der Waals materials
- carbon nanotubes
- graphene
- multiscale modeling
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