Theoretical Computational Description of Ionic Liquids

Dear Colleagues,

The recent growth in interest from the scientific community toward ionic liquids, due to their peculiar properties that seem particularly appealing for technological applications, has led to intense computational research activities, the aims of which range from the structural description of the materials at the molecular level to the prediction of their bulk properties. Due to the inherent complexity of ionic liquids and to the sheer number of their possible variants, the computational community has employed a large array of techniques and methods to understand their behavior: from coarse-grained molecular dynamics to atomistic models, and ab-initio calculations. The main scope of this issue is to collect contributions in which a computational approach is employed to predict/compute ionic liquid properties and structure. Papers on ionic liquids mixtures, solutions of ionic liquids in other solvents, and chemical processes taking place in ionic liquids will also be considered. Submissions containing experimental data in addition to computational ones, as well as review articles by experts in the field are particularly welcome.

Prof. Enrico Bodo
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized 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.