Advances in Computational Modeling and Simulation of Nanoscale Materials

Dear Colleagues,

This Special Issue aims to consider computational materials methods for the design and discovery of nanoscale materials across diverse applications, spanning electronics, optoelectronics, energy harvesting and storage and aerospace and ranging from cryogenic to moderate to extreme environments. It encompasses quantum computing, first-principle computations and atomistic simulations, as well as meso-, macro-, and multi-scale modeling. The focus extends to the integration of artificial intelligence, machine learning, and quantum machine learning methods. Research addressing the understanding and design of multifunctional nanomaterials in dimensions like 0D, 1D, 2D, thin films, heterostructures, moiré heterostructures, and interfaces is welcome. We invite submissions across a broad spectrum of studies dedicated to leveraging computational strategies for the design and discovery of nanoscale materials.

Dr. Ali Ramazani
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• computational material design and discovery
• quantum computing
• first-principle computations
• atomistic simulations
• meso-, macro-, and multi-scale modeling
• machine learning
• quantum machine learning
• electronics
• energy
• aerospace applications
• cryogenic environments
• extreme environments