Molecular Design for Process Intensification and Sustainable Manufacturing: Theoretical and Experimental Approaches
A Special Issue of Processes (ISSN 2227-9717) belonging to the section "Chemical Processes and Systems".
Deadline for manuscript submissions: 20 February 2027 | Viewed by 94
Editors
Interests: theoretical chemistry; hydrogen bonds; calculations; crystalography; metal complexes
Interests: bioactive compounds; antioxidants; food chemistry; phytochemistry; bioinorganic chemistry; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The development of efficient, selective and environmentally responsible chemical processes increasingly relies on the integration of theoretical and experimental approaches. Molecular-level understanding, supported by computational modeling, simulation and experimental validation, can provide valuable guidelines for the design of improved catalysts, solvents, materials and process conditions.
This Special Issue, “Molecular Design for Process Intensification and Sustainable Manufacturing: Theoretical and Experimental Approaches,” invites original research articles and reviews on molecular design strategies that enhance process efficiency, reduce energy consumption and waste, and support sustainable manufacturing. Contributions combining computational predictions with experimental studies are particularly welcome.
The scope also includes inorganic and bioinorganic systems. The design, synthesis, characterization, and biological evaluation of metal-based compounds can provide valuable insights into relationships among molecular structure, reactivity, properties, and function while complementing computational studies of metal–ligand interactions, reaction mechanisms, and biological activity.
Topics of interest include, but are not limited to:
- computational and/or experimental molecular design;
- catalyst design and catalytic process optimization;
- sustainable solvents and reaction media;
- process intensification based on molecular-level understanding;
- structure–property and structure–reactivity relationships;
- molecular modeling, quantum chemical calculations and multiscale simulations;
- experimental validation of computational predictions;
- green chemistry and sustainable manufacturing;
- computational and experimental studies of inorganic and bioinorganic systems
- design of functional materials for intensified or sustainable processes;
- data-driven and machine-learning-assisted molecular design.
We welcome both full research papers and review articles that highlight recent advances, challenges and future perspectives in this interdisciplinary field.
We look forward to receiving your contributions.
Dr. Jelena Živković
Prof. Dr. Nebojša Pantelić
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 250 words) can be sent to the Editorial Office for assessment.
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-anonymized 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 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 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
- molecular design
- machine-learning-assisted molecular design
- catalyst design
- process intensification
- sustainable manufacturing
- green chemistry
- experimental validation
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