The Application of Molecular Modeling in Chemistry Science
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 May 2026
Special Issue Editor
Interests: Molecular Modeling, CO2 capture, Cannabinoids, Catalysis, Oxidation, Industrial Chemistry, Renewables, Teaching
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Thanks to the rise of computational power and decreasing cost of computers, computational chemistry has evolved into a tool capable of changing the way chemical research and teaching are carried out. A wide variety of methods and tools have become available. These can not only improve our understanding of basic chemical concepts but are also applicable to real experimental problems in academic and industrial research. The properties of molecules and molecular ensembles can be determined with sufficient accuracy to be useful in limiting the amount of experimental work involved in catalysis, drug discovery, and the development of new materials. These include thermodynamic properties, spectroscopical properties, and reaction kinetics, to mention just a few. Visualization plays an important role in many areas, particularly in teaching. Computational chemistry has the potential to become a universal (visual) language, uniting the different descriptions of similar chemical phenomena in disciplines like physical chemistry, organic chemistry, inorganic chemistry and biochemistry, catalysis and biocatalysis, and pharmacokinetics.
We welcome authors to submit original articles and short communications, as well as a limited number of review articles, on new approaches and methods of computational chemistry for research and teaching. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on the website.
Prof. Dr. Wim Buijs
Guest Editor
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
- visualization
- molecular mechanics
- quantum mechanics
- molecular dynamics
- biomolecular modeling
- drug development
- catalysis
- material modeling
- thermodynamics
- method development
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