Molecular Scale Research of Energy Materials

Dear Colleagues,

The envisaged green transition will require, for being sustainable, the design of new materials. It involves the collection, storage, and conversion of energy, which has led to the research of a series of energy materials, such as photocatalytic materials, perovskite materials, lithium battery materials, biomass energy materials, etc.

Although the actual functioning of energy devices occurs at the macroscopic scale, this is due to chemical and physical processes originating at the molecular scale. The periodic crystalline unit comprising up to a few tens of atoms determines light absorption and charge transport. Free energy surfaces of a molecular complex in proximity to a surface determine its catalytic activity.

This Special Issue is focused on experimental and theoretical/computational contributions tackling the properties at the molecular scale of the extended family of energy materials. It focuses on the latest research on energy materials from the molecular scale to the design and synthesis of energy materials, electron and ion transport mechanisms, catalytic activity, and energy conversion mechanisms. We also welcome methodological reports introducing novel or improved experimental or theoretical/computational approaches.

Dr. Paolo Umari
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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• photovoltaics
• density functional theory
• quantum chemistry
• catalysis
• surfaces
• charge transport
• catalytic activity