Theoretical Research of Carbon Nanomaterials
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: 31 August 2024 | Viewed by 844
Special Issue Editor
Interests: theoretical chemistry; single-atom catalysis; fullerene chemistry; buckybowls; 2D materials
Special Issue Information
Dear Colleagues,
The discovery of C60 fullerene in 1985 marked the initiation of research into nanoscale carbon-based materials. Over the ensuing three decades, a succession of various allotropes, including carbon nanotubes, graphene, nanodiamonds, and graphdiyne, were meticulously synthesized. Thanks to their distinctive geometrical and electronic structures, nanocarbon materials have been extensively applied across diverse fields, such as semiconductors, photovoltaic devices, life science, energy science, and catalysis. As early as 1970, Eiji Osawa envisioned the theoretical existence of C60, validating its molecular design and property prediction through theoretical calculations. Presently, with the progress in quantum chemistry and ab initio molecular dynamics, theoretical calculations have become indispensable tools for comprehending nanocarbon materials. They aid in explaining formation mechanisms, analyzing physical and chemical properties, and predicting functional applications. Furthermore, the evolution of artificial intelligence technology empowers researchers to amass vast amounts of high-precision computational data for constructing the structure–property relationships in nanocarbon materials. This facilitates the reverse design of materials and the training of machine-learning potentials for extended-time-scale and complex system dynamic simulations.
Given this history, we invite researchers to contribute original articles and reviews in this Special Issue titled “Theoretical Research of Carbon Nanomaterials.” The potential topics encompass, but are not confined to: novel nanocarbon materials and formation mechanisms, the design of nanocarbon-based catalysts and catalytic mechanisms, computations elucidating the photochemical and photophysical processes in nanocarbon-based photovoltaic devices, and the application of machine-learning approaches in studying nanocarbon materials.
Dr. Jingshuang Dang
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. Molecules 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 2700 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.
Keywords
- carbon nanomaterials
- density functional theory calculations
- ab initio molecular dynamics
- machine learning
- formation mechanisms
- reactivity
- catalysts
- photovoltaics
