Advances in Computational Spectroscopy, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 September 2025 | Viewed by 501
Special Issue Editors
Interests: molecular interactions; conformational analysis; photochemistry of molecular systems; matrix isolation technique; theoretical modelling of molecular interactions and spectroscopic properties; infrared spectroscopy as a basic tool in molecular structure determination; spectroscopic analytical analysis
Special Issues, Collections and Topics in MDPI journals
Interests: computational spectroscopy; vibrationally resolved electronic spectra; vibrational spectra; chiroptical spectra; anharmonicity; DFT; composite schemes; dispersion
Special Issue Information
Dear Colleagues,
It is my great pleasure to invite you to submit an article to a Special Issue of Molecules on the theme of “Advances in Computational Spectroscopy, 2nd Edition”.
The increasing sophistication of experimental spectroscopic techniques makes their results increasingly difficult to interpret without the help of computational chemistry. Computational spectroscopy, which is connected to quantum mechanics, molecular spectroscopy, and computational chemistry, is a tool that provides predictions of spectroscopic characteristics and properties, and one that is constantly developing. Quantum chemistry has reached such an accuracy that it can be used to plan and lead experimental research, participate in the determination of the spectroscopic parameters, and obtain desired results or information. Additionally, its experimental data are suitable for benchmarking theoretical results or introducing new methods of calculation.
It is our hope that this Special Issue will highlight the achievements that are being made in the field of computational spectroscopy within broad frequency ranges, covering molecular systems of increasing sizes and complexity, from single molecules, clusters, and complexes to condensed phase studies, as well as research on organic molecules and inorganic complexes, basic studies, and different application areas.
Manuscripts describing original research and reviews focusing on computational spectroscopy will be welcome in this Special Issue.
Dr. Magdalena Sałdyka
Prof. Dr. Małgorzata Biczysko
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 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 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.
Keywords
- spectroscopy
- computational spectroscopy in inorganic chemistry
- computational spectroscopy in bioinorganic chemistry
- computational spectroscopy in biological systems
- molecular and supramolecular structure
- crystal structure
- molecular modelling
- time-independent and time-dependent approaches
- molecular dynamics
- density functional theory (DFT)
- time-dependent DFT (TD-DFT)
- coupled cluster (CC) approaches and composite schemes
- bottom-up and top-down semi-experimental approaches
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Related Special Issue
- Advances in Computational Spectroscopy in Molecules (11 articles)
