Advances in Computational and Theoretical Chemistry—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: 31 December 2024 | Viewed by 434
Special Issue Editor
Interests: organometallic synthesis; theoretical and computational chemistry; medicinal chemistry; environmental chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The fields of computational and theoretical chemistry are growing fast and facilitate complementary methods to prediction, experimental design, and data interpretation in the disciplines of chemistry, biology, and drug design. Widely used tools in computational and theoretical chemistry, such as quantum mechanics (QM), molecular dynamics (MD), and quantum mechanics/molecular mechanics (QM/MM), allow for the study of interactions and chemical processes in various circumstances (gases, solutions, and proteins) from the electronic to molecular levels. This Special Issue welcomes researchers to submit their unpublished manuscripts (research articles and review papers) on all topics of computational and theoretical chemistry, including theoretical studies of reaction mechanisms, structural and spectral properties of new compounds in inorganic/organic chemistry, medicinal chemistry, drug design, and covalent/noncovalent interactions between (metallo)proteins and proteins/ligands. Studies on the development of new computational approaches and algorithms are also welcomed.
Dr. Chao Dong
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at mdpi.longhoe.net 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
- quantum mechanical calculations
- molecular dynamic modeling
- QM/MM
- reaction mechanism
- structure and reactivity
- spectral properties
- protein–protein interaction
- protein–ligand interaction
- covalent bonding and noncovalent interaction
- drug design
Related Special Issue
- Advances in Computational and Theoretical Chemistry in Molecules (11 articles)
