Theoretical Investigations on Nanomaterials

Dear Colleagues,

A bulk solid contains only a small concentration of surface atoms; as a result, broken chemical bonds on the exterior contribute minimally to material properties. For a particle, the surface-to-volume ratio scales inversely with linear dimensions and the role of the surface increases, eventually becoming dominant when the particle reduces to nanoscale, leading to the particle properties being drastically different from those of the bulk. These also stimulate various applications of nanomaterials in many fields, such as energy conversion and storage, catalysis, environment monitoring and reservation, biotechnology, etc. Theoretical investigations and simulations are being recognized as one of the complementary approaches to experiments investigating the physical origin of the outstanding properties of nanomaterials and to predict the properties of newly designed ones. Theoretical investigations on nanomaterials have been a frontier field since the rise of nanomaterials. The continuous development of computational hardware and algorithms and the emerging of new simulation technologies, such as AI-based algorithms, also enable people to use more realistic models for the investigation of the properties of nanomaterials in situ.

This Special Issue of Nanomaterials provides a forum for the dissemination of the most recent findings on the theoretical investigations of nanomaterials. We welcome submissions of research and review articles on advances in the field of theoretical investigations and simulations regarding nanomaterials.

Dr. Xin Liu
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.

• nanomaterials
• metal nanoparticles
• size effect
• photodynamic therapy
• nanocatalysis
• photosynthesis
• energy conversion
• energy storage