Advances in Computational Spectroscopy

Dear Colleagues,

It is my great pleasure to invite you to submit an article for a Special Issue of Molecules on the theme “Advances in Computational Spectroscopy”.

The increasing sophistication of the experimental spectroscopic techniques makes the results increasingly difficult to interpret without the help of computational chemistry. Computational spectroscopy connecting quantum mechanics, molecular spectroscopy and computational chemistry is constantly developing as a tool to provide predictions of spectroscopic characteristics and properties. Quantum chemistry has reached such an accuracy that it can be used to plan and lead experimental research, participate in determination of the spectroscopic parameters, and to obtain the desired results or information. On the other hand, experimental data are suitable for benchmarking theoretical results or introducing new methods of calculation.

It is our hope that this Issue will highlight the achievements in the field of computational spectroscopy on topics such as single-molecule studies as well as simulations of clusters and the solid state, research on organic molecules and inorganic complexes, basic studies as well as different application areas.

Manuscripts describing original research, perspectives, and reviews focusing on computational spectroscopy will be welcome in this Special Issue.

Dr. Magdalena Sałdyka
Prof. Dr. Maria Wierzejewska
Guest Editors

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-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.