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Special Issue "Computational Vibrational Spectroscopy"

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (30 April 2020).

Special Issue Editor

Dr. David M. Benoit
Guest Editor
Department of Physics and Mathematics, E.A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials, The University of Hull, United Kingdom

Special Issue Information

Dear Colleagues,

Computational vibrational spectroscopy is an area of growing interest in both theoretical chemistry and molecular physics communities. Indeed, the pursuit of a rational understanding of how molecules and solids vibrate in response to electromagnetic radiation has continued to fuel developments in new ways of solving the Schrödinger equation, ever-improving description and determination of potential energy surfaces and investigations of intricate vibrational quantum states and their dynamics. This area of research is not solely of theoretical interest, as new developments also help experimental spectroscopists to unravel observations of elaborate experiments that require an advanced knowledge of the dynamics, geometries/conformations, and potential energy surfaces of the systems studied.

In some studies, vibrational theory supports experimental findings, while in others, it leads the field by suggesting novel experiments or improvements to current values. The latter is exemplified by the body of work exploring the vibrational states of the hydrogen molecule, spanning nearly half a century. Finally, a deep understanding of the vibrational theory is also crucial to foster developments in other fields of science, such as nanoelectronics, catalysis or astrochemistry, to name a few.

The present Special Issue will showcase a selection of articles reporting on recent developments and topical reviews in the field of computational vibrational spectroscopy.

Dr. David M. Benoit
Guest Editor

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 2000 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.


  • vibrational theory
  • computational techniques
  • quantum dynamics
  • molecular dynamics
  • spectroscopy

Published Papers

There is no accepted submissions to this special issue at this moment.
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