Journal Browser

Journal Browser

Special Issue "Computational Spectroscopy 2019"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: 30 November 2019.

Special Issue Editors

Dr. Paulo Ribeiro-Claro
E-Mail Website
Guest Editor
Department of Chemistry, Universidade de Aveiro, Aveiro, Portugal
Interests: vibrational spectroscopy; molecular and supramolecular structure; intermolecular interactions; ab initio calculations
Dr. Mariela Nolasco
E-Mail Website
Guest Editor
Department of Chemistry, Universidade de Aveiro, Aveiro, Portugal
Interests: molecular spectroscopy (vibrational, photoluminescence, and inelastic neutron scattering); luminescent materials; intramolecular energy transfer; DFT; TD-DFT; periodic calculations

Special Issue Information

Dear Colleagues,

It is our great pleasure to invite you to submit an article for a high-profile Special Issue of Molecules on the theme “Computational Spectroscopy”.

For the past 50 years or so, computational chemistry and spectroscopy have shared a common path in their success histories. In its infancy, the computational approach often found support with respect to experimental spectroscopy. As computational techniques matured, spectroscopy started to reap great benefits from the information provided by calculations. To this day, the paths of spectroscopy and computational chemistry remain intertwined in an iterative process where one both challenges and reinforces the other’s growth.

The development of the computational tools currently available to support spectroscopic analysis is remarkable (from static to dynamic simulations, from single-molecule to periodic systems, from molecular mechanics to ab initio approaches), and examples of this fruitful collaboration are widespread and truly multidisciplinary.

The Special Issue “Computational Chemistry” will bring together contributions from all aspects of this synergistic collaboration between computational chemistry and spectroscopy. Thus, it will provide the readers the opportunity to easily obtain a bird’s-eye view of the state of the art in the field, while offering authors the chance to showcase their research work in a high-visibility platform.

Manuscripts describing original research, perspectives, and reviews focusing on the combined computational and spectroscopic approach will be welcome in this Special Issue of Molecules.

Dr. Paulo Ribeiro-Claro
Dr. Mariela Nolasco
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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 papers will be 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 1800 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.


  • Spectroscopy
  • Molecular and supramolecular structure
  • Crystal structure
  • Molecular modeling
  • Molecular simulation
  • Molecular Dynamics
  • Periodic methods
  • Density functional theory (DFT)
  • Time-dependent DFT (TD-DFT)

Published Papers

This special issue is now open for submission.
Back to TopTop