Advances in Computational Chemistry for the Molecule/Material Design and Chemical Process Applications
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 33
Special Issue Editors
Interests: computational chemistry; computational studies of biologically active molecules; teaching of theoretical and computational chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational chemistry is increasingly merging with all the other branches of chemistry, providing information essential for interpreting experimental findings, predicting the properties of new molecules, designing new substances and materials with desired properties, and designing new chemical processes. The theoretical models and the computational approaches are continuously being refined to better respond to new tasks stemming from ever-growing research and from practical challenges. This continuously broadens the scope of computational chemistry. Applications encompass areas such as drug design, computer-aided molecular design, designing new substances and mechanisms to make chemical production cleaner, designing materials for efficient energy storage, etc.
This Special Issue of Processes, titled "Advances in Computational Chemistry for the Molecule/Material Design and Chemical Process Applications", will highlight this continuous progress and scope expansion by presenting the latest advances in a broad variety of areas, ranging from those associated with theories and models to the many applications of the study of molecules and materials. It, thus, will provide experts and students with an overview of what computational chemistry can do in its current state, as well as perspectives on and potential for further developments in the near future.
Prof. Dr. Liliana Mammino
Dr. Federico Palazzetti
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. Processes is an international peer-reviewed open access monthly 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 2400 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
- theoretical methods for computational chemistry
- computational chemistry and drug design
- computational chemistry and the design of new materials
- computational chemistry and green chemistry
- computational study of chemical reactions
- computational chemistry and machine learning
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