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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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Advances in Functional Materials for Heterogeneous Electrocatalysis

edited by

Xiang He

submission deadline 31 Mar 2026 | Viewed by 48 | Submission Open

Keywords: interfacial interactions; environmental sustainability; energy conversion; water remediation; in situ characterization; first-principles calculations; machine learning

(This special issue belongs to the Section Electrochemistry)

Featured Review Papers in Applied Chemistry

edited by

Teobald Kupka

submission deadline 31 Mar 2026 | Viewed by 43 | Submission Open

Keywords: applied chemistry; new molecules and natural materials; analytical methods and techniques; electrochemistry and energy; biodegradable materials and medicines; environment and green chemistry; theoretical chemistry

New Perspective on Analytical Methods in Food Products

edited by

Giovanni Caprioli

and

Gulzhan Khamitova

submission deadline 31 Mar 2026 | Viewed by 42 | Submission Open

Keywords: analytical methods; food and plant analysis; chemical characterization of by-products; valorization and recovery of by-products; extraction methods; liquid chromatography– mass spectrometry; gas chromatography– mass spectrometry; spectrophotometer

(This special issue belongs to the Section Food Chemistry)

Metal Complexes in Catalysis and Biological Applications

edited by

John J. Hurtado

and Edgar Nagles

submission deadline 31 Mar 2026 | Viewed by 40 | Submission Open

Keywords: metal complexes; synthesis and characterization; catalysis; biological activity; DFT; crystal structure

(This special issue belongs to the Section Inorganic Chemistry)

NMR and MRI in Materials Analysis: Opportunities and Challenges

edited by

Igor Serša

submission deadline 31 Mar 2026 | Viewed by 38 | Submission Open

Keywords: molecular dynamics and transport phenomena in polymers; hardening reactions in materials; magnetic resonance in analysis of pharmaceutical products; contrast agents; chemistry of wood and its products; thermal and other types of processing of foods; electrochemistry and transport phenomena in batteries and other energy storage devices

Molecular Biophysics of Viral Proteins

edited by

Ícaro Putinhon Caruso

submission deadline 31 Mar 2026 | Viewed by 35 | Submission Open

Keywords: molecular biophysics; viral proteins; protein structure; protein dynamics; protein folding; protein– membrane interactions; host– virus interactions; antiviral drug design; virus assembly

(This special issue belongs to the Section Chemical Biology)

Biobased Functional Materials for Sustainable Food Packaging and Preservation

edited by

Sabina Galus

Monika Janowicz

and

Magdalena Karwacka

submission deadline 31 Mar 2026 | Viewed by 35 | Submission Open

Keywords: edible films; active packaging; intelligent packaging; edible coatings; sustainable packaging; food quality

(This special issue belongs to the Section Food Chemistry)

Novel Nanomaterials for Pollution Control and Environmental Remediation

edited by

Daniela Cristina Culita

submission deadline 31 Mar 2026 | Viewed by 32 | Submission Open

Keywords: functional nanomaterials; environmental pollution; remediation technologies; heavy metals removal; organic pollutants; emerging contaminants; pollution control

(This special issue belongs to the Section Green Chemistry)

Bioactive Compounds in Food and Cosmetics Processing

edited by Katarzyna Grzelak-Błaszczyk and

Anna Sykuła

submission deadline 31 Mar 2026 | Viewed by 28 | Submission Open

Keywords: bioactive compounds; polyphenols; food processing; cosmetics processing; nutricosmetics; structural elucidation; structure– activity relationships

Advanced Materials and Technologies for Wastewater Treatment—2nd Edition

edited by

Yesica Vicente-Martińez

submission deadline 31 Mar 2026 | Viewed by 25 | Submission Open

Keywords: photocatalysis; membrane filtration; ion exchange; biological degradation; nanomaterials; carbon materials; metal oxides; titanium dioxide; water purification; waste water treatment; photodegradation; reaction mechanism

(This special issue belongs to the Section Green Chemistry)

Application of Analytical Methods in Food, Drug, and Natural Products Research: 3rd Edition

edited by

Alessandra Biancolillo

and

Angelo Antonio D'Archivio

submission deadline 31 Mar 2026 | Viewed by 21 | Submission Open

Keywords: food characterization; food quality check; natural products’ characterization; natural products’ properties; novel analytical methods in food/natural products analysis; drugs characterization; drugs quality check

(This special issue belongs to the Section Analytical Chemistry)

Design and Synthesis of Organic Materials for OLED Applications

edited by Dalius Gudeika

submission deadline 31 Mar 2026 | Viewed by 21 | Submission Open

Keywords: OLED; TADF; DFT calculations; organic light-emitting transistors (OLETs); optoelectronics; emissive materials; multilayer device architectures

(This special issue belongs to the Section Applied Chemistry)

Chemical Analytics for the Discovery and Structural Elucidation of Bioactive Natural Products from Biodiversity

edited by

Valdir Florencio Da Veiga Junior

submission deadline 31 Mar 2026 | Viewed by 17 | Submission Open

Keywords: natural products; chemodiversity; biodiversity; mass spectrometry; chromatography

(This special issue belongs to the Section Natural Products Chemistry)

Material Synthesis and Green Catalysis: Innovations for Sustainable Chemistry

edited by Weiwei Guo and

Lu Lu

submission deadline 31 Mar 2026 | Viewed by 16 | Submission Open

Keywords: sustainable catalysis; renewable energy; materials design; green chemistry; catalysis

(This special issue belongs to the Section Nanochemistry)

Advances in Antibacterial and Antifungal Peptide-Based Agents

edited by

Ewa Ciszkowicz

and

Aleksandra Bocian

submission deadline 31 Mar 2026 | Viewed by 14 | Submission Open

Keywords: antimicrobial compounds; antifungal compounds; natural products; synthetic compounds; novel antibiotics; antifungal and antimicrobial drugs; antimicrobial peptides (AMPs)

(This special issue belongs to the Section Medicinal Chemistry)

Covalent and Noncovalent Interactions in Crystal Chemistry, 3rd Edition

edited by

Xin Huang

and

Ting Wang

submission deadline 31 Mar 2026 | Viewed by 11 | Submission Open

Keywords: covalent and noncovalent interactions; crystal chemistry; molecular recognition and assembly; crystal structure; crystal engineering

(This special issue belongs to the Section Molecular Structure)

Extraction and Adsorption of Chemicals from Wastewater

edited by Peng Liu,

Mohammed Baalousha

and

Yongchang Sun

submission deadline 31 Mar 2026 | Viewed by 10 | Submission Open

Keywords: environmental depollution; adsorption processes; catalytic decontamination; porous and layered materials; characterization methods; adsorption removal

(This special issue belongs to the Section Green Chemistry)

Biodegradable Polymers in Asia

edited by

Jinlin He

submission deadline 31 Mar 2026 | Viewed by 9 | Submission Open

Keywords: biodegradable polymers; performance optimization; applications

(This special issue belongs to the Section Macromolecular Chemistry)

Future Edible Oils: Green Extraction, Analytical Techniques and Food Industry Applications

edited by

Ying Li

and Anne Sylvie Fabiano-Tixier

submission deadline 31 Mar 2026 | Viewed by 8 | Submission Open

Keywords: edible oils; green extraction; sustainable processing; analytical techniques; functional lipids; circular bioeconomy

(This special issue belongs to the Section Green Chemistry)

Synthesis, Characterization, and Biological Evaluation of Small Molecules as Anticancer Agents

edited by

Mariyana Atanasova

submission deadline 31 Mar 2026 | Viewed by 1 | Submission Open

Keywords: anticancer small molecules; medicinal chemistry; drug design and synthesis; structure– activity relationship; targeted therapy; apoptosis induction; preclinical evaluation

(This special issue belongs to the Section Bioorganic Chemistry)

Dietary Bioactive Compounds: Analytical Challenges and Health Perspectives

edited by

Valentina Melini

submission deadline 31 Mar 2026 | Submission Open

Keywords: dietary bioactive compounds; analytical methods; bioaccessibility; bioavailability; functional foods

(This special issue belongs to the Section Food Chemistry)

Study of Quadruplex Nucleic Acids and Beyond

edited by

Yan Xu

submission deadline 1 Apr 2026 | Viewed by 94 | Submission Open

Keywords: G-quadruplexes (G4s); i-Motifs; Z-DNA/RNA; triplex DNA; cruciforms; hairpins; chemical probes; nanomaterials; biosensors

Liquid Crystals, 3rd Edition

edited by

Viorel Circu

Doina Manaila-Maximean

and

Valery A. Loiko

submission deadline 1 Apr 2026 | Viewed by 44 | Submission Open

Keywords: liquid crystals; ionic liquid crystals; metallomesogens; nanoparticles; liquid crystal composites; polymer liquid crystals; lyotropic liquid crystals

(This special issue belongs to the Section Materials Chemistry)

Expanding Natural Product Collections: From Diverse Biological and Food Sources to Innovative Structures

edited by

Francesca Ghirga

and

Silvia Cammarone

submission deadline 1 Apr 2026 | Viewed by 40 | Submission Open

Keywords: natural product collections; targeted and untargeted metabolomics; synthetic and semi-synthetic derivatives; bioassay-guided isolation; structure elucidation; cheminformatics in natural product research; natural product-inspired drug and nutraceutical discovery; food and medicinal plant chemistry

(This special issue belongs to the Section Natural Products Chemistry)

Chemical Compounds or Agents Against Parasites, Bacteria, and Neglected Tropical Diseases

edited by

Annette Kaiser

submission deadline 1 Apr 2026 | Viewed by 33 | Submission Open

Keywords: chemical compounds; resistance; NTDs; targets

(This special issue belongs to the Section Medicinal Chemistry)

Challenges in Green Analytical Chemistry

edited by

Slobodan Gadzuric

and Tatjana Trtić-Petrović

submission deadline 10 Apr 2026 | Viewed by 12 | Submission Open

Keywords: green analytical chemistry; sustainable analytical methods; eco-friendly sample preparation; miniaturized techniques; solvent reduction; greenness assessment tools; waste minimization; renewable analytical materials; energy-efficient analysis; green metrics in chemistry

Catalysis in Organic Chemistry: A Themed Issue Dedicated to Professor Johannes G. de Vries

edited by Sergey Tin

submission deadline 16 Apr 2026 | Viewed by 24 | Submission Open

Keywords: homogeneous catalysis; enantioselective catalysis; transformation of renewable resources; industrial catalysis

(This special issue belongs to the Section Organic Chemistry)

Synthesis, Characterization and Application of Polymer-Based Materials, 2nd Edition

edited by

Nadya Vasileva Dencheva

and

Zlatan Denchev

submission deadline 30 Apr 2026 | 8 articles | Viewed by 6553 | Submission Open

Keywords: synthetic; natural; and sustainable polymer-based materials; polymer composites; polymer hybrids; multifunctional and smart polymer materials; structure– properties relationship in polymer systems; advanced characterization of polymer multiphase systems; polymer synthesis and reactive processing; polymer-based supports for bioactive molecules; applications of polymer-based materials; hydrophilic polymer systems

(This special issue belongs to the Section Materials Chemistry)

The Anticancer Drugs: A New Perspective

edited by

Tânia S. Morais

and

Nuno Xavier

submission deadline 30 Apr 2026 | 2 articles | Viewed by 1690 | Submission Open

Keywords: anticancer therapy; targeted therapy; drug design; drug discovery; drug synthesis; nanotechnology

(This special issue belongs to the Section Medicinal Chemistry)

Volatile Natural Products: Extraction, Characterization and Application

edited by

Hsin-Chun Chen

submission deadline 30 Apr 2026 | 2 articles | Viewed by 1233 | Submission Open

Keywords: volatile components; aroma; essential oil; extraction methods; gas chromatography; gas chromatography– mass spectrometry; natural products

(This special issue belongs to the Section Natural Products Chemistry)

Exploring Bioactive Compounds in Foods and Nutrients for Human Health

edited by

Denise Mafra

and

Livia Alvarenga

submission deadline 30 Apr 2026 | 2 articles | Viewed by 975 | Submission Open

Keywords: chronic non-communicable diseases; bioactive compounds; nutrients; human health

Chemical Biology in Asia—Second Edition

edited by

Yujun Zhao

and

Li Wu

submission deadline 30 Apr 2026 | 1 articles | Viewed by 620 | Submission Open

Keywords: chemical biology; drug discovery; bioorganic chemistry; enzymology; synthetic biology; analytical tools

(This special issue belongs to the Section Chemical Biology)

Advances and Opportunities of Natural Products in Drug Discovery

edited by

Daniel Pereira Bezerra

submission deadline 30 Apr 2026 | 1 articles | Viewed by 419 | Submission Open

Keywords: natural products; drug discovery; pharmacological activity; biological activity; new compounds

(This special issue belongs to the Section Natural Products Chemistry)

Synthesis of Bioactive Compounds: Spectroscopic, Crystallographic and Computational Studies

edited by

Juan Castillo

and Diana Becerra Córdoba

submission deadline 30 Apr 2026 | Viewed by 347 | Submission Open

Keywords: medicinal chemistry; organic chemistry; analytical chemistry; heterocyclic compounds; spectroscopic analysis; crystal structure; biological activity; computational analyses

(This special issue belongs to the Section Medicinal Chemistry)

Metal–Halide Perovskites for Solar Cell and LED Materials

edited by

René M. Williams

submission deadline 30 Apr 2026 | Viewed by 310 | Submission Open

Keywords: hybrid halide perovskite solar cell materials; perovskite light-emitting diode materials; optical properties; luminescence; material property characterization; thin solid films; crystal formation

(This special issue belongs to the Section Materials Chemistry)

Heterocyclic Compounds: Synthesis and Medicinal Chemistry Applications, 2nd Edition

edited by

Maria Novella Romanelli

submission deadline 30 Apr 2026 | Viewed by 137 | Submission Open

Keywords: medicinal chemistry; heterocycles; organic synthesis; natural products; pharmacophore; artificial intelligence; CNS drugs; antibacterial agents; antiviral drugs; anticancer agents; enzyme modulators; receptor modulators; ion channel modulators

(This special issue belongs to the Section Medicinal Chemistry)

Chemical Analysis of Pollutant in the Environment

edited by

Ewa Szpyrka

and

Mohammad Russel

submission deadline 30 Apr 2026 | Viewed by 65 | Submission Open

Keywords: inorganic and organic pollutants; persistent organic pollutants; heavy metals; nano- and microplastics; chemical methods; instrumental methods; validation

(This special issue belongs to the Section Green Chemistry)

Exploring Phytochemicals: Their Structure, Biological Activities and Health-Promoting Effects

edited by

Elizabeth Opara

and Samireh Jorfi

submission deadline 30 Apr 2026 | Viewed by 45 | Submission Open

Keywords: phytochemicals; medicinal/culinary plants; bioactive properties; health benefits

(This special issue belongs to the Section Natural Products Chemistry)

Novel Antiparasitic Molecules for Neglected Tropical Diseases

edited by

Carlos Monteiro

submission deadline 30 Apr 2026 | Viewed by 42 | Submission Open

Keywords: neglected tropical diseases; antiparasitic agents; drug design and discovery; structure– activity relationships; drug resistance

(This special issue belongs to the Section Medicinal Chemistry)

Solid Waste and Fly Ash Chemical Treatment Methods—2nd Edition

edited by

Lu Dong

Xinye Wang

and Huimin Liu

submission deadline 30 Apr 2026 | Viewed by 32 | Submission Open

Keywords: solid waste; fly ash; chemical treatment; waste management; thermal treatment; resource recovery; waste-to-energy; environmental chemistry

(This special issue belongs to the Section Green Chemistry)

Hot Trends in Computational Drug Design

edited by

Agnieszka A. Kaczor

submission deadline 30 Apr 2026 | Viewed by 32 | Submission Open

Keywords: AI in drug discovery; cheminformatics; computational drug design; machine learning; molecular docking; molecular dynamics simulations; molecular modeling; pharmacophore; QSAR; structure-based design; virtual screening

Foam and Emulsion Systems: Stability, Rheology, and Applications

edited by

Marcel Krzan

submission deadline 30 Apr 2026 | Viewed by 28 | Submission Open

Keywords: foams; emulsions; interfacial stability; rheology; soft matter; applications

Molecular Dynamics Simulations: Applications and Advances

edited by

Viorel Chihaia

and Godehard Sutmann

submission deadline 30 Apr 2026 | Viewed by 24 | Submission Open

Keywords: force fields and interaction models; ab initio molecular dynamics for ground and excited states: adiabatic and non-adiabatic approaches; adaptive potentials and hybrid interactions; enhanced sampling techniques; free energy calculations and related methods; hybrid and multiscale modeling; integrators and thermostat/barostat algorithms; machine learning and AI in molecular dynamics; applications of MD in life sciences; materials; and energy; system preparation and velocity assignment; trajectory; structural; kinetic; and dynamic analysis; hardware acceleration; parallelization; and software development

(This special issue belongs to the Section Computational and Theoretical Chemistry)

Exploring the Modification of Nanocellulose: Strategies for Enhancing Properties and Expanding Applications

edited by

Micholas D. Smith

and

Shalini Jayaraman Rukmani

submission deadline 30 Apr 2026 | Viewed by 18 | Submission Open

Keywords: nanocellulose; cellulose-polymer composites; cellulose nanofibers (CNFs); cellulose nanocrystals (CNCs); cellulose processing; nanocellulose functionalization; TEMPO cellulose; surface modification; grafting; nanocellulose biosensors

(This special issue belongs to the Section Macromolecular Chemistry)

Catalysis for Drug Discovery

edited by

Deyun Qian

submission deadline 30 Apr 2026 | Viewed by 17 | Submission Open

Keywords: organic synthesis; metal catalysis; organocatalysis; asymmetric catalysis; photocatalysis; electrocatalysis; drug discovery

(This special issue belongs to the Section Organic Chemistry)

Radiochemistry: Present Status and Future Perspectives

edited by Gregory P. Holmbeck and

Travis S. Grimes

submission deadline 30 Apr 2026 | Viewed by 12 | Submission Open

Keywords: actinides; isotope production; nuclear energy; nuclear medicine; radioisotopes; radiolysis; separations; waste management

(This special issue belongs to the Section Medicinal Chemistry)

Pesticides in Food and Environment: Detection and Removal Using Chemical Technologies

edited by

Tamara Lazarevic-Pasti

submission deadline 30 Apr 2026 | Viewed by 8 | Submission Open

Keywords: pesticide detection; chemical remediation; advanced oxidation processes; adsorption technologies; green chemistry; functional materials; food and environmental safety; analytical methods

(This special issue belongs to the Section Analytical Chemistry)

Bioactive Molecules from Natural Sources and Their Functions

edited by Sonia Del Prete and