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Molecules publishes Special Issues to create collections of papers on specific topics, with the aim of building a community of authors and readers to discuss the latest research and develop new ideas and research directions. Special Issues are led by Guest Editors, who are experts on the topic and all Special Issue submissions follow MDPI's standard editorial process. The journal’s Editor-in-Chief and/or designated Editorial Board Member will oversee Guest Editor appointments and Special Issue proposals, checking their content for relevance and ensuring the suitability of the material for the journal. The papers published in a Special Issue will be collected and displayed on a dedicated page of the journal’s website. Further information on MDPI's Special Issue policies and Guest Editor responsibilities can be found here. For any inquiries related to a Special Issue, please contact the Editorial Office.

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AI-Powered Biomolecular Modeling: Bridging Scales and Accelerating Discovery
edited by , and Hui Wang
submission deadline 31 Dec 2025 | Viewed by 228 | Submission Open
Keywords: artificial intelligence; molecular simulations; machine learning; force field development; enhanced sampling; ab initio calculations
Biodegradable Functional Copolymers, Second Edition
edited by
submission deadline 31 Dec 2025 | Viewed by 227 | Submission Open
Keywords: biodegradable (co)polymers; chemical functionalization; macromolecular synthesis; macromolecular bioconjugates; environmental and biomedical applications; targeted drug delivery; tissue engineering
(This special issue belongs to the Section Macromolecular Chemistry)
Exploring Heterocyclic Compounds: Design, Synthesis and Medicinal Chemistry Applications submission deadline 31 Dec 2025 | Viewed by 226 | Submission Open
Keywords: heterocyclic compounds; medicinal chemistry; drug design; synthetic methodologies; structure– activity relationships (SARs); computational chemistry
(This special issue belongs to the Section Organic Chemistry)
Innovative Nanostructures for Energy and Environmental Applications submission deadline 31 Dec 2025 | Viewed by 221 | Submission Open
Keywords: nanostructures; energy conversion; environmental applications; quantum dots; nanowires; graphene; MXenes; metal nitrides; 2D materials; 3D materials; sustainable energy; pollutant removal; synthesis techniques; adsorbents; water purification; sustainable materials; green energy technologies; advanced nanomaterials; multifunctional materials; hydrogen production; catalysis
(This special issue belongs to the Section Materials Chemistry)
Synthesis of Anticancer Agents for Targeted Therapy
edited by
submission deadline 31 Dec 2025 | Viewed by 221 | Submission Open
Keywords: organic synthesis of anticancer compounds; targeted cancer therapy; medicinal chemistry; structure– activity relationship (SAR); molecular-targeted therapy; drug development; chemotherapeutic agents; cell signaling pathways; monoclonal antibody; cancer-altered pathway
(This special issue belongs to the Section Medicinal Chemistry)
The Synthesis and Application of Rare-Earth-Doped Luminescent Materials
edited by and Rui Wang
submission deadline 31 Dec 2025 | Viewed by 219 | Submission Open
Keywords: luminescent materials; molecular design; luminescent mechanisms and processes; display; lighting; detection
(This special issue belongs to the Section Materials Chemistry)
Artificial Intelligence Driving Transformative Advances in Food Science and Technology submission deadline 31 Dec 2025 | Viewed by 219 | Submission Open
Keywords: food sustainability; artificial intelligence; food processes optimization; functional foods; food safety; individualized nutrition
(This special issue belongs to the Section Food Chemistry)
Synthesis, Characterization and Anticancer Activities of Metal Complexes
edited by
submission deadline 31 Dec 2025 | Viewed by 214 | Submission Open
Keywords: in vitro activity; in vivo activity; metal complex; biological studies; anticancer activity; bimetallic complexes; mechanistic studies
(This special issue belongs to the Section Inorganic Chemistry)
Natural Extracts for Pharmaceutical Applications
edited by
submission deadline 31 Dec 2025 | Viewed by 208 | Submission Open
Keywords: natural compounds; phytochemicals; bioactive compounds; medicinal plants; phytopharmacology; antioxidant activity; anti-inflammatory; antimicrobial; antidiabetic; wound healing
(This special issue belongs to the Section Medicinal Chemistry)
Synthesis and Characterization of Heterocycles with Potential Applications submission deadline 31 Dec 2025 | Viewed by 206 | Submission Open
Keywords: heterocycles; synthesis; design; characterization; green methods; applications
(This special issue belongs to the Section Organic Chemistry)
Bioactive Natural Product Compounds in Cancer Prevention and Therapy submission deadline 31 Dec 2025 | Viewed by 202 | Submission Open
Keywords: natural product; cytotoxic; bioactivity mechanism; cancer; drug discovery; drug delivery; chemoprevention
(This special issue belongs to the Section Natural Products Chemistry)
Bioactive Compounds in Cosmetic Applications
edited by
submission deadline 31 Dec 2025 | Viewed by 195 | Submission Open
Keywords: bioactive compounds; peptides; herbal extract; biofermentates; upcycling; skin well-being; in vitro tests; efficacy testing
(This special issue belongs to the Section Natural Products Chemistry)
Novel Nanomaterials for Photocatalysis submission deadline 31 Dec 2025 | Viewed by 194 | Submission Open
Keywords: photocatalyst synthesis; band gap engineering; enhanced light absorption; clean energy; advanced oxidation/reduction processes; self-cleaning coatings; photocatalysis reaction mechanisms; artificial photosynthesis
(This special issue belongs to the Section Photochemistry)
The Therapeutic Potential of Natural and Synthetic Anti-Inflammatories
edited by , and Wendeo Kennedy Costa
submission deadline 31 Dec 2025 | Viewed by 186 | Submission Open
Keywords: anti-inflammatory agents; bioactive compounds; drug discovery; phytochemicals; chronic inflammation; inflammation; medicinal chemistry
(This special issue belongs to the Section Natural Products Chemistry)
Synthesis, Properties, and Applications of Perovskite Nanocrystals and Their Composites
edited by and Weilin Zheng
submission deadline 31 Dec 2025 | Viewed by 181 | Submission Open
Keywords: perovskite nanocrystals; composite nanomaterials; novel synthetic strategies; photoluminescence properties; stability enhancement mechanisms; perovskite LED; photovoltaics; other optoelectronic devices
(This special issue belongs to the Section Nanochemistry)
Advances in European Materials Chemistry submission deadline 31 Dec 2025 | Viewed by 181 | Submission Open
Keywords: carbon-based materials; nanomaterials; nuclear materials; luminescent materials; textile materials; biomaterials; interfaces in material systems; hybrid organic– inorganic materials; thin films and coatings; self-assembling systems; nanocomposites; thermal behavior; durability
(This special issue belongs to the Section Materials Chemistry)
10th Anniversary of Organometallic Chemistry Section submission deadline 31 Dec 2025 | Viewed by 178 | Submission Open
Keywords: transition metal complexes; metal dyes; metal based-drugs; catalysis; metal compounds in therapy; materials science
(This special issue belongs to the Section Organometallic Chemistry)
Recent Advances in Medicinal Chemistry in Asia
edited by and Jinfei Yang
submission deadline 31 Dec 2025 | Viewed by 177 | Submission Open
Keywords: drug design; drug discovery; lead compounds; anticancer agents; antiviral agents; antidiabetic agents; CNS agents
(This special issue belongs to the Section Medicinal Chemistry)
Circular Economy: Agri-Food Byproducts as Source of Bioactive Compounds, 2nd Edition submission deadline 31 Dec 2025 | Viewed by 176 | Submission Open
Keywords: agri-food byproducts; plant extracts; food extracts; essential oils; bioactive compounds; nutraceuticals; micromorphology; phytochemistry; health effects; eco-sustainability
(This special issue belongs to the Section Green Chemistry)
Molecular Dynamics for Chemical Reactions
edited by
submission deadline 31 Dec 2025 | Viewed by 172 | Submission Open
Keywords: ab initio molecular dynamics; reactive dynamics; highly reactive systems
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Antimicrobial Peptide Assemblies
edited by
submission deadline 31 Dec 2025 | Viewed by 172 | Submission Open
Keywords: peptides; peptide hybrids; peptide conjugates; self-assembly; stimuli-responsiveness; antimicrobial activity
(This special issue belongs to the Section Chemical Biology)
A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday
edited by R. Thomas Williamson and
submission deadline 31 Dec 2025 | Viewed by 171 | Submission Open
Keywords: NMR; pulse sequences; natural products; pharmaceuticals; anisotropic NMR; CASE; DFT
(This special issue belongs to the Section Bioorganic Chemistry)
Phenotypic Screening for Drug Development and Discovery
edited by Xiang Li
submission deadline 31 Dec 2025 | Viewed by 169 | Submission Open
Keywords: phenotypic screening; drug discovery; target deconvolution; disease models; high-throughput screening; mechanism of action; translational research
(This special issue belongs to the Section Medicinal Chemistry)
Unique Heterocycles for Drug Discoveries
edited by
submission deadline 31 Dec 2025 | Viewed by 163 | Submission Open
Keywords: heterocyclic compound; heterocyclic chemistry; medicinal chemistry; drug discovery; synthetic methodologies; drug design
(This special issue belongs to the Section Organic Chemistry)
Application of Vibrational Spectroscopy Coupled with Chemometric Tools submission deadline 31 Dec 2025 | Viewed by 161 | Submission Open
Keywords: vibrational spectroscopy; chemometrics; quantitative analysis; qualitative analysis; NIR spectroscopy; IR spectroscopy; Raman spectroscopy
(This special issue belongs to the Section Analytical Chemistry)
Natural Products for Chronic Disease: Mechanisms and Applications
edited by and
submission deadline 31 Dec 2025 | Viewed by 156 | Submission Open
Keywords: natural products; chronic diseases; mechanism; herbal compound; drug delivery system; molecular modification
(This special issue belongs to the Section Natural Products Chemistry)
Synthesis and Application of Chalcogen-Containing Organic Compounds submission deadline 31 Dec 2025 | Viewed by 153 | Submission Open
Keywords: organoselenium compounds; organotellurium compounds; organosulfur compounds; electrophilic chalcogenation; nucleophilic chalcogenation; organochalcogen compounds in material science; elemental chalcogen; C– X bond formation (X = S; Se; Te); pharmacological properties
(This special issue belongs to the Section Organic Chemistry)
Design, Synthesis and Applications of Fluorescent Probes
edited by and
submission deadline 31 Dec 2025 | Viewed by 153 | Submission Open
Keywords: fluorescent probes; bioimaging; design synthesis; molecular imaging; cell biology; disease mechanisms; diagnostic imaging; drug discovery; biocompatibility
(This special issue belongs to the Section Medicinal Chemistry)
Applications of Natural Polymers in Biomedicine submission deadline 31 Dec 2025 | Viewed by 153 | Submission Open
Keywords: polymer biomaterials; biopolymers; proteins; polysaccharides; gels; hydrogels; scaffolds; films
(This special issue belongs to the Section Medicinal Chemistry)
Feature Review Papers in Electrochemistry, 2nd Edition submission deadline 31 Dec 2025 | Viewed by 149 | Submission Open
Keywords: electrochemical science; electrochemical technology; environmental applications; new materials; energy conversion; energy storage; electrocatalysis; combined electrochemical technologies
(This special issue belongs to the Section Electrochemistry)
Bioavailability of Bioactive Food Compounds submission deadline 31 Dec 2025 | Viewed by 148 | Submission Open
Keywords: bioactivity; bioavailability; in vitro; metabolism; gastrointestinal models; dietary phytochemicals; food processing technology; non-thermal treatment
(This special issue belongs to the Section Food Chemistry)
Synthesis and Application of Nanomaterials for Bio-Based and Environmental Pollution Molecules Detection and Purification
edited by and Gina M. Chiarella
submission deadline 31 Dec 2025 | Viewed by 144 | Submission Open
Keywords: nano-enabled environmental cleanup; sustainable nanotechnology; toxic ion sequestration; environmental remediation; nano compound synthesis; green; eco-friendly nanomaterials as catalysis; water; food; and soil safety
(This special issue belongs to the Section Nanochemistry)
Advances in Heterogeneous Catalysis for Green Chemistry
edited by Chen Li, and
submission deadline 31 Dec 2025 | Viewed by 139 | Submission Open
Keywords: green chemistry; heterogeneous catalysis; photocatalysis; electrocatalysis; thermal catalysis
(This special issue belongs to the Section Green Chemistry)
Transition Metal Complexes in Cancer Therapy: Beyond Platinum
edited by Wai Lun Man
submission deadline 31 Dec 2025 | Viewed by 137 | Submission Open
Keywords: anticancer drugs; transition metal complexes; inorganic chemistry; medicinal chemistry; chemotherapy
(This special issue belongs to the Section Cross-Field Chemistry)
Chemistry Applied to Enhanced Oil Recovery
edited by and Mingwei Gao
submission deadline 31 Dec 2025 | Viewed by 136 | Submission Open
Keywords: advanced chemical materials for EOR; oil– gas field chemical working fluids; molecular engineering of EOR materials; reservoir chemical compatibility; chemical flooding enhancement mechanisms
(This special issue belongs to the Section Applied Chemistry)
Tailored Fluorescent Probes for Selective Recognition of Heavy Metal Species
edited by
submission deadline 31 Dec 2025 | Viewed by 136 | Submission Open
Keywords: fluorescent probes; heavy metal detection; selective recognition; multi-target sensing; environmental monitoring; bioimaging; food safety; sensor design
(This special issue belongs to the Section Analytical Chemistry)
Plasma Catalysis Method in Catalytic Process
edited by and Debtanu Maiti
submission deadline 31 Dec 2025 | Viewed by 134 | Submission Open
Keywords: catalysis; energy; plasma; surface interactions; mechanism; atmospheric plasma catalysis; plasma characterization; theory and modeling
(This special issue belongs to the Section Organic Chemistry)
Applications of Advanced Functional Materials: Electrocatalysis and Energy submission deadline 31 Dec 2025 | Viewed by 133 | Submission Open
Keywords: functional nanomaterials; advanced catalysts; hydrogen evolution reaction (HER); sustainable energy; electrocatalysis; energy conversion
(This special issue belongs to the Section Materials Chemistry)
Current Development Prospects of Novel Nanocatalysts
edited by Fengyu Gao
submission deadline 31 Dec 2025 | Viewed by 132 | Submission Open
Keywords: novel nanocatalysts; pollutant purification; environmental catalysis technology; precious metals; metal/alloys; metal oxides; non-metallic materials; environmental protection; gas purification; wastewater treatment; soil remediation; solid waste management; carbon neutrality
(This special issue belongs to the Section Green Chemistry)
Molecular Spectroscopy and Molecular Structure
edited by , and Yukihiro Ozaki
submission deadline 31 Dec 2025 | Viewed by 129 | Submission Open
Keywords: molecular spectroscopy; molecular structure; applications in biological sciences; applications in materials science; molecular interaction; hydrogen bonds; methodological development; quantum chemical calculation
(This special issue belongs to the Section Photochemistry)
Exploring the Nanomaterials in Electrochemical Sensor: From Design to Application
edited by Hongbo Li and
submission deadline 31 Dec 2025 | Viewed by 129 | Submission Open
Keywords: nanomaterials; metal– organic frameworks; quantum dots; covalent– organic frameworks; polymers; organic– inorganic nanocomposites; electrochemical sensors
(This special issue belongs to the Section Materials Chemistry)
Sustainable Approaches to Nanoparticle Synthesis: Toward a Greener and Safer Future submission deadline 31 Dec 2025 | Viewed by 124 | Submission Open
Keywords: green synthesis of nanoparticles; sustainable nanotechnology; eco-friendly nanomaterials; biogenic nanoparticle synthesis; plant-mediated nanoparticle synthesis; microbial-assisted nanoparticle synthesis; renewable precursors in nanotechnology; low-toxicity nanomaterials; biological activities of green synthesized nanoparticles
(This special issue belongs to the Section Green Chemistry)
Advances in Material Chemistry for Sustainable Energy Storage: Innovations, Challenges, and Future Directions
edited by and Peng Liu
submission deadline 31 Dec 2025 | Viewed by 122 | Submission Open
Keywords: phase change thermal energy storage material; energy storage hydrogel materials; materials for photocatalytic hydrogen production; thermochemical heat storage materials; electrochemical energy storage material
(This special issue belongs to the Section Materials Chemistry)
Exploration of Organometallic Materials and Beyond for Sustainable Energy Applications
edited by and
submission deadline 31 Dec 2025 | Viewed by 119 | Submission Open
Keywords: metal complex; metallated polymer; organometallic materials; non-fullerene acceptor; triplet exciton; charge transfer; organic optoelectronic devices; organic photovoltaics; thick-film solar cell
(This special issue belongs to the Section Materials Chemistry)
Bioactive Secondary Metabolites in Natural Products submission deadline 31 Dec 2025 | Viewed by 118 | Submission Open
Keywords: bioactive metabolites from mushrooms; medicinal plant metabolites; pro-health secondary metabolites from natural products; antiaging natural sources metabolites; natural dietary supplements
(This special issue belongs to the Section Natural Products Chemistry)
Metal Oxide Nanomaterials: Synthesis, Structures and Optical Properties
edited by
submission deadline 31 Dec 2025 | Viewed by 100 | Submission Open
Keywords: metal oxide; nanomaterial; synthesis; structure; optical; electric; property; application; catalyst; photodegradation; solar cell; sensor; vector; drug delivery; nanomedicine; green technology; optical communication; metal doping; photocatalysis; band-gap engineering; defect characterization and engineering; biosensor; antibacterial
(This special issue belongs to the Section Nanochemistry)
Chromatographic Analysis of Pesticide Residues in Environmental Samples
edited by
submission deadline 31 Dec 2025 | Viewed by 96 | Submission Open
Keywords: chromatography coupled to mass spectrometry; targeted analysis; non-targeted analysis; validation; plants; soils
(This special issue belongs to the Section Analytical Chemistry)
Photocatalytic Nanocomposites: Design, Mechanisms and Applications
edited by Ramona-Crina Suciu
submission deadline 31 Dec 2025 | Viewed by 90 | Submission Open
Keywords: photocatalytic; nanocomposites; matrix; reinforcement; nanomaterials
(This special issue belongs to the Section Nanochemistry)
Advanced Delivery Systems for Therapeutic and Agro-Chemical Applications
edited by
submission deadline 31 Dec 2025 | Viewed by 84 | Submission Open
Keywords: micro- and nano-carriers; responsive; toxicology; safety; drug delivery
(This special issue belongs to the Section Applied Chemistry)
Advances in Environmental Remediation and Wind–Sand Stabilization Materials
edited by
submission deadline 31 Dec 2025 | Viewed by 73 | Submission Open
Keywords: soil remediation and improvement; water purification; windbreak and sand fixation; air purification materials; natural eco-materials
(This special issue belongs to the Section Applied Chemistry)
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