Molecular Spectroscopy–Atomistic Simulation Crosstalk in the Study of Intermolecular Interactions
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".
Deadline for manuscript submissions: 31 July 2024 | Viewed by 1865
Special Issue Editors
Interests: molecular spectroscopy (vibrational, photoluminescence, and inelastic neutron scattering); luminescent materials; intramolecular energy transfer; DFT; TD-DFT; periodic calculations
Special Issues, Collections and Topics in MDPI journals
Interests: intermolecular ad surface forces; molecular simulations and first-principles calculations; catalysis and catalytic materials; neutron and optical methods; heterogenous catalysis and materials science; molecular spectroscopy; breath analysis for medical diagnostics
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 “Molecular Spectroscopy–Atomistic Simulation Crosstalk in the Study of Intermolecular Interactions. Intermolecular interactions are key to almost all events that involve molecules and how they interact with each other or their surroundings. They are present in many examples, such as reaction mechanisms or in supramolecular chemistry. The study of such interactions is unravelling the many secrets of those domains.
The study of intermolecular interactions is conducted by making use of a powerful toolkit involving spectroscopy and atomistic simulations that allow understanding those phenomena.
Different spectroscopic techniques can take the lead toward capturing a more broad picture of molecular systems in terms of physicochemical properties and dynamics in different environments as well as structural features. The computational approach has often found support with respect to experimental spectroscopy. In fact, the increasing complexity of these experimental techniques makes it progressively more difficult to decipher spectroscopic results without the help of computational chemistry. 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 “Molecular Spectroscopy–Atomistic Simulation Crosstalk in the Study of Intermolecular Interactions” will bring together contributions from all aspects of this synergistic collaboration between computational spectroscopy and intermolecular interactions. Thus, it will provide 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 on a high-visibility platform.
Manuscripts describing original research, perspectives, and reviews focusing on the combined computational and spectroscopic approach are all welcome in this Special Issue of Molecules.
Dr. Mariela Nolasco
Prof. Dr. Pedro D. Vaz
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
- Molecular spectroscopy
- Intermolecular interactions
- Vibrational spectroscopy
- Neutron spectroscopy
- Hydrogen bonds
- Weak interactions
- Supramolecular chemistry
