Theoretical Calculation Study of Nanomaterials: 2nd Edition

Dear Colleagues,

This Special Issue of Nanomaterials focuses on the theoretical calculations of nanomaterials’ properties and applications.

With the innovation of high-performance computers, it has now become possible for theoretical calculations to handle large systems with hundreds of atoms, which has paved the way in exploring the properties of nanomaterials for many applications. Generally, nanomaterials can be defined as materials possessing, at minimum, one external dimension measuring 1–100 nm, which means that the particle size of at least half of the particles in the number size distribution must measure 100 nm or below. Such a size range of nanoparticles could contain atoms from less than 100 to several thousands. However, without further approximation (e.g., tight binding), the current first-principles approach still cannot calculate the 100 nm size of nanoparticles, partly due to N³ scaling and the end of Moore’s law. Therefore, developing new first-principles-based theoretical methods is needed to fully simulate nanomaterials. Recently, ab initio molecular dynamics and machine learning (ML)- and artificial intelligence (AI)-related techniques have been widely employed to bridge the gap between accessible DFT scales and the nanoscale. On the other hand, the use of nanomaterials already spans across various industries, from healthcare and cosmetics to environmental preservation and air purification. Hence, theoretical calculations can be a useful tool to find new applications for nanomaterials.

We are pleased to invite you to submit your recent work to this Special Issue of Nanomaterials.

This Special Issue aims to offer a timely and authoritative opportunity to present recent progress in theoretical calculations of nanomaterials and their applications. In this Special Issue, theoretical original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:

• Calculating properties of nanomaterials, such as nanoparticles, coatings, and thin films, inorganic/organic hybrids and composites (i.e., MOFs), membranes, nano-alloys, quantum dots, self-assemblies, graphene, nanotubes, etc.;
• Theoretical design/optimization of new organic, inorganic, and hybrid nanomaterials;
• New theoretical methods for/approaches to nanomaterials;
• Use of ML/AI to bridge the gap between accessible DFT scales and the nanoscale;
• Characterization of mesoscopic properties;
• Modeling of mesoscopic properties and effects;
• Theoretical simulations of any applications of new nanomaterials or new applications of nanomaterials;
• Carbon nanotubes.

We look forward to receiving your contributions.

Dr. Yuhua Duan
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.

• theoretical calculations
• first-principles calculations
• tight binding
• ab initio molecular dynamics
• nanomaterials and nanotechnology
• mesoscopic effects
• nanowires
• nanoparticles and nanoclusters
• nanomaterial applications
• machine learning and artificial intelligence

• First-Principle Calculation Study of Nanomaterials in Nanomaterials (19 articles)