Latest Advances in Molecular Modeling Applied in Chemical Processes
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".
Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 209
Special Issue Editor
Interests: computational drug design; physical chemistry; data science
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Understanding chemical processes is often only possible by revealing the molecular interactions at an atomic or even at an electronic level. Therefore, molecular modeling and simulation play an important role in analyzing chemical processes. The efficient identification of reaction pathways and reaction rates using advanced computational modeling and methods is an important aspect of this Special Issue. The complexity of pure ab initio calculations often prohibits the analysis of large molecular systems. Advances in this area of research are welcomed. However, complexity reduction, classical enhanced dynamical simulations, machine learning, and surrogate models are also modern approaches to overcome this hurdle and are part of the latest advances to be addressed.
Dr. Weber Marcus
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. 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
- machine learning
- model extraction
- surrogate model reaction
- pathways cascades of timescales
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