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Computational Investigation on Molecular Design, Structure, Reactivity, and Solvation—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: closed (30 April 2024) | Viewed by 136

Special Issue Editor

Guest Editor
Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, AB T6G 1H9, Canada
Interests: DFT; solvation models; machine learning; molecular simulation; quantum chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Theoretical and computational chemistry as a research field has developed so as to complement experiments and has become a guiding force in the performance of prediction and exploration in the fields of chemistry, biology, drug design, and all the interdisciplinary areas encompassed by these three domains. The rapid development and accessibility of computational hardware, robust code developments, and the parallel deployments of codes in these novel hardware have enabled theoretical and computational chemistry to advance in leaps and bounds. This Special Issue, entitled “Computational Investigation on Molecular Design, Structure, Reactivity, and Solvation”, aims to present the latest developments in the fields of molecular structure and/or activity prediction, chemical reactivity problems, chemical processes in liquid media, machine learning, and artificial intelligence in (bio)chemical (re)activity predictions.

Dr. Dipankar Roy
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 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.


  • theoretical chemistry
  • quantum chemistry
  • reaction mechanism
  • solvation models
  • computational spectroscopy
  • chemical bonding and structures
  • excited states and photochemistry
  • molecular simulations and forcefields

Published Papers

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