Computational and Experimental Research on Materials for Environmental Applications
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 April 2026 | Viewed by 20
Special Issue Editors
Interests: pharmacologically active compounds; advanced oxidation processes; multivariate data analysis; molecular modeling
Special Issues, Collections and Topics in MDPI journals
2. Association for the International Development of Academic and Scientific Collaboration—AIDASCO, 21000 Novi Sad, Serbia
Interests: computational materials and molecular modeling; computational chemistry; molecular dynamics; molecular docking
Special Issues, Collections and Topics in MDPI journals
Interests: pharmacologically active compounds; advanced oxidation processes; statistical data analysis; kinetic methods of analysis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Environmental pollution remains one of the most pressing global challenges, demanding the development of innovative, efficient, and sustainable solutions. Materials designed for environmental applications, particularly those used in water purification, pollutant adsorption, catalytic degradation, and remediation, are at the forefront of scientific and technological advancement.
This Special Issue of Molecules, entitled “Computational and Experimental Research on Materials for Environmental Applications”, aims to present modern interdisciplinary research that advances our understanding of material behavior and performance in environmental contexts. We welcome contributions that are purely experimental, but have a particular interest in those that integrate both experimental and computational approaches to provide comprehensive insights into material design, mechanisms, and applications.
Studies on nanomaterials, heterogeneous catalysis, adsorption, environmental remediation, and pollutant removal, are vitally important for advancing our discipline. Experimental investigations that lead to real-world applications, as well as computational studies that provide predictive or mechanistic insight, are equally welcome.
In addition to well-established methods such as density functional theory (DFT), wavefunction-based calculations, and molecular dynamics (MD) simulations, we are also interested in works involving machine learning, mathematical modeling, and their combination with laboratory experiments.
We invite submissions of original research articles, reviews, and short communications focusing on
- Experimental development and testing of materials for environmental applications;
- Computational predictions and simulations of material behavior;
- Hybrid studies combining theory and experiment;
- Catalytic and/or adsorptive removal of pollutants;
- Nanomaterials and composite systems for water and air purification;
- Machine learning and data-driven modeling in environmental materials research.
We are pleased to welcome researchers from across the disciplines of chemistry, materials science, environmental science, and computational modeling to submit their findings.
Dr. Sanja J. Armakovic
Dr. Stevan Armaković
Guest Editors
Dr. Maria M. Savanović
Guest Editor Assistant
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
- environmental materials
- DFT and MD simulations
- wavefunction-based calculations
- computational modeling
- machine learning in materials science
- data-driven materials design
- environmental remediation
- pollutant removal
- nanomaterials
- composite materials
- hybrid computational–experimental studies
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