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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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Preparation, Performance and Application of Nano Functional Materials

edited by

Ana Rovisco

and

Ana Pimentel

submission deadline 30 Nov 2026 | Viewed by 344 | Submission Open

Keywords: nano-functional materials; nanostructures; synthesis and fabrication; metal and metal oxide nanomaterials; composite nanomaterials; surface modification; catalysis and energy applications; sensing and bioengineering; sustainable nanomaterials

(This special issue belongs to the Section Materials Chemistry)

Advances in Selenium Catalysts and Antioxidants—2nd Edition

edited by Arai Kenta and

Michio Iwaoka

submission deadline 30 Nov 2026 | Viewed by 338 | Submission Open

Keywords: selenoenzyme models; selenosugars; biomimetics; reactive oxygen species; nanoparticles; chalcogen bond; catalytic reactions; organoselenium compounds

(This special issue belongs to the Section Organic Chemistry)

The Electrochemical Oxidation of Small Organic Molecules

edited by

Jelena D. Lović

and

Sanja Stevanovic

submission deadline 30 Nov 2026 | Viewed by 334 | Submission Open

Keywords: heterogeneous electrocatalysis; organic molecules; surface electrochemistry; nanomaterials; material characterization

(This special issue belongs to the Section Electrochemistry)

Molecular Dynamics in Structure-Based Drug Discovery: Structure, Function, and Selectivity

edited by Hezekiel M. Khumalo,

Daniel Gyamfi Amoako

, Anou Somboro and

Elliasu Salifu

submission deadline 30 Nov 2026 | Viewed by 329 | Submission Open

Keywords: drug discovery; structural biology; molecular docking; molecular dynamics simulations; network pharmacology; X-ray crystallography; medicinal chemistry; virtual screening; drug–target interactions

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

Advanced Polymeric and Small-Molecule Materials for Photovoltaics: Design, Synthesis and Functional Properties

edited by Agnieszka Katarzyna Pająk and

Sonia Kotowicz

submission deadline 30 Nov 2026 | Viewed by 318 | Submission Open

Keywords: organic semiconductors; conjugated polymers; small molecules; inorganic/organic hybrid materials; photonics and optoelectronics; photovoltaics; third-generation solar cells; dye-sensitized solar cells; perovskite solar cells; bulk-heterojunction solar cells

(This special issue belongs to the Section Materials Chemistry)

Plant-Derived Natural Products: Chemical Composition and Antioxidant Properties

edited by Dimitar Bojilov and

Ivayla Dincheva

submission deadline 30 Nov 2026 | Viewed by 314 | Submission Open

Keywords: natural products; plant extracts; antioxidants; chemical composition; secondary metabolites; polyphenols; oxidative stress; free radicals; bioactive compounds; homeostasis

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

Perovskite Materials for Application in Sustainable Energy Technologies

edited by Ndzondelelo Bingwa

submission deadline 30 Nov 2026 | Viewed by 299 | Submission Open

Keywords: perovskites; renewable energy; photocatalysis; biofuels; hydrogen; metal oxides; heterogeneous catalysis

(This special issue belongs to the Section Materials Chemistry)

Green Extraction and Advanced Characterization Methods for Bioactive Compounds in Food and By-Products

edited by

Gerasopoulos Dimitrios

submission deadline 30 Nov 2026 | Viewed by 299 | Submission Open

Keywords: bioactive compounds; food matrices; extraction methods; process optimization; green and sustainable solvents; characterization techniques; stability assessment; bioavailability; delivery systems; functional foods; nutraceuticals; composition–functionality relationships

(This special issue belongs to the Section Food Chemistry)

Organic Supramolecular Nanomaterials in Biomedical Applications: Design, Synthesis, Assembly, and Property Regulation

edited by

Ruilong Sheng

submission deadline 30 Nov 2026 | Viewed by 299 | Submission Open

Keywords: supramolecular nanobiomaterials; biomedical applications; organic supramolecular chemistry; polymer synthesis; bioimaging and biosensing; organic–inorganic hybrid nanomaterials

(This special issue belongs to the Section Organic Chemistry)

Advances in Analytical Chemistry: Unlocking the Potential of Natural Products

edited by

José Sousa Câmara

and

Rosa Perestrelo

submission deadline 30 Nov 2026 | Viewed by 293 | Submission Open

Keywords: natural products; isolation techniques; quality control; spectroscopy; chromatography; analytical methods

(This special issue belongs to the Section Analytical Chemistry)

Wide-Bandgap (WBG) Semiconductors: Advancements in Synthesis, Surface Engineering and Applications

edited by

Wei Hu

submission deadline 30 Nov 2026 | Viewed by 293 | Submission Open

Keywords: wide-bandgap semiconductors; gallium oxide; Ga2O3; diamond; aluminum nitride; AlN; surface engineering; semiconductor devices

(This special issue belongs to the Section Applied Chemistry)

Recent Progress in Quantum Dots: Synthesis and Emerging Applications

edited by

Kevin Critchley

submission deadline 30 Nov 2026 | Viewed by 292 | Submission Open

Keywords: quantum dots; nanomaterials; colloidal synthesis; surface functionalization; optical properties; sensing; quantum dot applications

(This special issue belongs to the Section Nanochemistry)

Natural Compounds and Chemical Compounds with Antimalarial Activity

edited by

Míchel Frédérich

and

Gilles Degotte

submission deadline 30 Nov 2026 | Viewed by 291 | Submission Open

Keywords: Plasmodium; natural products; infectious diseases; drug discovery; antimalarial; Apicomplexa

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

Conformational Analysis of Organic Compounds and Biomolecules

edited by Clément Denhez and Hassan Khartabil

submission deadline 30 Nov 2026 | Viewed by 291 | Submission Open

Keywords: molecular dynamics; steric strain; protein folding; binding affinity; rotational barriers; molecular recognition; computational modeling; drug design; conformational sampling; energetic landscapes

(This special issue belongs to the Section Molecular Structure)

Microalgae and Macroalgae and Their Bioactive Molecules for Human Health

edited by

Angela Sardo

and

Ida Orefice

submission deadline 30 Nov 2026 | Viewed by 288 | Submission Open

Keywords: microalgae; macroalgae; high-value compounds; bioactivity; nutraceuticals; cosmeceuticals; pharmaceuticals; human health

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

Organic Molecules: Molecular Structure, Photochemical Properties, and Computational Studies

edited by Jun Gao and

Shmuel Zilberg

submission deadline 30 Nov 2026 | Viewed by 282 | Submission Open

Keywords: organic photochemistry; excited-state dynamics; photoredox catalysis; singlet fission; energy and electron transfer; computational photochemistry; quantum chemical calculations; structure–property relationships; photofunctional materials

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

Research Advances on New Drugs and Drug Targets in Melanoma

edited by

Paula Wróblewska-Łuczka

submission deadline 30 Nov 2026 | Viewed by 255 | Submission Open

Keywords: melanoma; new drugs; drug targets; mechanism of action; substances with anti-melanoma potential

(This special issue belongs to the Section Chemical Biology)

Bioactive Potential and Applications of Natural Compounds

edited by

Marija Lesjak

and

Diandra Pintać Šarac

submission deadline 30 Nov 2026 | Viewed by 253 | Submission Open

Keywords: natural compounds; bioactive molecules; phytochemical composition; agri-food waste; drug development; nutraceuticals; functional foods; analytical techniques; phytochemistry; bioactivity; industrial applications; cosmetic applications

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

Potential of Natural Products as Drug Leads Possessing Antioxidant, Antiaging and Anticancer Properties, 2nd Edition

edited by

Justyna Stefanowicz-Hajduk

and

Anna Hering

submission deadline 30 Nov 2026 | Viewed by 252 | Submission Open

Keywords: natural compounds; plant extracts; plant secondary metabolites; oxidative stress; tumor; skin; aging; phytochemistry

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

Photoactive Compounds: From Dye Design to Advanced Probes and Photosensitizers

edited by Janina Kabatc-Borcz

submission deadline 30 Nov 2026 | Viewed by 252 | Submission Open

Keywords: photosensitizer; initiator; photosensitive materials; probes; dye

(This special issue belongs to the Section Photochemistry)

Isolation and Identification of Natural Products

edited by

Maria Rosário Bronze

submission deadline 30 Nov 2026 | Viewed by 244 | Submission Open

Keywords: natural products; isolation; structure elucidation; chromatography; NMR; mass spectrometry; bioactive compounds; sustainable extraction

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

Emerging Strategies in Thermocatalysis and Electrocatalysis for Carbon Dioxide Valorization

edited by

Georgios Kyriakou

and

Alexandros Katsaounis

submission deadline 30 Nov 2026 | Viewed by 241 | Submission Open

Keywords: carbon dioxide valorization; CO₂ conversion; CO₂ activation; catalyst design; renewable energy integration; sustainable fuels and chemicals

(This special issue belongs to the Section Green Chemistry)

Indole Derivatives: Recent Advances in Synthesis and Medicinal Applications

edited by Nurullah Saracoglu and

Jorge A. R. Salvador

submission deadline 30 Nov 2026 | Viewed by 240 | Submission Open

Keywords: indole derivatives; heterocyclic compounds; medicinal chemistry; organic synthesis; drug discovery; bioactive molecules; natural products; pharmaceutical chemistry; synthetic methodologies; anticancer agents; antimicrobial compounds

(This special issue belongs to the Section Medicinal Chemistry)

Heterocycles for Drugs and Pesticides: Design, Synthesis, and Applications

edited by Hong Dai

submission deadline 30 Nov 2026 | Viewed by 240 | Submission Open

Keywords: heterocycles; drug design; pesticides; structure–activity relationship; virtual screening; biological evaluation

(This special issue belongs to the Section Organic Chemistry)

Biomolecular NMR: Current Advances and Future Directions

edited by

Igor Zhukov

and

Emilia Sikorska

submission deadline 30 Nov 2026 | Viewed by 240 | Submission Open

Keywords: multidimensional NMR spectroscopy; solid-state NMR; metabolomics; pharmaceutical studies; structural analysis of proteins and peptides in solution; 19F NMR; IDP proteins

(This special issue belongs to the Section Chemical Biology)

Biological NMR Spectroscopy: A Themed Issue in Honor of the Many Contributions of Prof. Dr. Robert Powers

edited by

Valérie Copié

and Leo L. Cheng

submission deadline 30 Nov 2026 | Viewed by 238 | Submission Open

Keywords: biological NMR spectroscopy; protein structure–function; protein dynamics; rational drug design; NMR metabolomics; bioinformatics; computational modeling; best practices in metabolomics research

(This special issue belongs to the Section Analytical Chemistry)

Emerging Two-Dimensional Materials for Photonic and Optoelectronic Applications

edited by Ursel Bangert

submission deadline 30 Nov 2026 | Viewed by 237 | Submission Open

Keywords: two-dimensional materials; photonic properties; optoelectronic properties; quantum and theoretical modeling; atomic scale structural properties; functionalizing 2D materials for applications

(This special issue belongs to the Section Materials Chemistry)

Electrochemical CO₂ Reduction: Recent Progress and Prospects

edited by Siraj Sultan and Guangjin Wang

submission deadline 30 Nov 2026 | Viewed by 231 | Submission Open

Keywords: electrochemical CO2 reduction; carbon capture and utilization; electrocatalysts; electrolyzers; CO2 conversion efficiency

(This special issue belongs to the Section Electrochemistry)

Current Advances in the Discovery and Development of New Therapies against Cancer, 2nd Edition

edited by

Benjamin Pineda

submission deadline 30 Nov 2026 | Viewed by 226 | Submission Open

Keywords: cancer; solid tumor; leukemia; central nervous system; tumor; drug discovery; therapy; nanotherapy

(This special issue belongs to the Section Medicinal Chemistry)

Glycoderivatives: From Glycomimetics to Glycosidic Scaffolds and Beyond

edited by

Barbara La Ferla

submission deadline 30 Nov 2026 | Viewed by 222 | Submission Open

Keywords: glycomimetics; glycosidic scaffolds; inhibitors; drugs; glyco-tools; diagnostics; glycopolymers

(This special issue belongs to the Section Chemical Biology)

Encapsulation of Natural Bioactive Compounds: Advanced Techniques and Applications

edited by

Kevser Karaman

submission deadline 30 Nov 2026 | Viewed by 218 | Submission Open

Keywords: bioactive compounds; encapsulation; delivery systems; food applications

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

Insights into Chemical Looping Technology

edited by Liyan Sun and

Ruming Pan

submission deadline 30 Nov 2026 | Viewed by 213 | Submission Open

Keywords: chemical looping; redox chemistry; oxygen carriers; hydrogen production; CO2 capture; reaction mechanisms

(This special issue belongs to the Section Green Chemistry)

Basic and Functional Properties of Biopolymer-Based Systems

edited by

Joanna Kruk

and

Michał Pancerz

submission deadline 30 Nov 2026 | Viewed by 209 | Submission Open

Keywords: edible biopolymers; cosmetics; biopolymer films and coatings; gels; emulsions; biopolymer interactions; functional properties; basic characteristics

(This special issue belongs to the Section Macromolecular Chemistry)

Green Pharmaceutical Formulation: Recent Advances in Deep Eutectic Solvents

edited by

Estefanía Zuriaga Marco

and

Estela Sanguesa

submission deadline 30 Nov 2026 | Viewed by 208 | Submission Open

Keywords: deep eutectic solvents; drug delivery; controlled release; drug permeability; pharmaceutical formulation

(This special issue belongs to the Section Green Chemistry)

Food Chemistry in China

edited by

Yong-Jiang Xu

submission deadline 30 Nov 2026 | Viewed by 204 | Submission Open

Keywords: food chemistry; bioactive compounds; functional foods; food safety; flavor chemistry; food colloids; extraction technologies

(This special issue belongs to the Section Food Chemistry)

Supramolecular Gels: Structure-Property Correlation and Their Applications in Sensors and Environmental Remediation

edited by

Krishna K. Damodaran

submission deadline 30 Nov 2026 | Viewed by 199 | Submission Open

Keywords: design; structure–property correlation; dye removal; water remediation; sensors

(This special issue belongs to the Section Materials Chemistry)

Next-Generation Proteomics: Methods, Technologies, and Translational Opportunities

edited by

Goran Mitulović

submission deadline 30 Nov 2026 | Viewed by 193 | Submission Open

Keywords: proteomics; mass spectrometry; protein identification; quantitative proteomics; bioinformatics; analytical techniques; single-cell proteomics; metaproteomics

(This special issue belongs to the Section Chemical Biology)

Targeted Therapy for Cancer: Recent Advances in Inhibitors and Degraders

edited by

Hongyi Zhao

submission deadline 30 Nov 2026 | Viewed by 189 | Submission Open

Keywords: targeted cancer therapy; drug discovery; drug delivery; small-molecule inhibitors; protein targeting degrader; targeted protein degradation technology; drug resistance; structure-based drug design; precision oncology; combination therapy

(This special issue belongs to the Section Medicinal Chemistry)

DNA Nanotechnology: From Molecular Assembly to Functional Systems

edited by Masayuki Endo and

Akinori Kuzuya

submission deadline 30 Nov 2026 | Viewed by 187 | Submission Open

Keywords: DNA nanotechnology; DNA origami; DNA computing; self-assembly; supramolecular chemistry; molecular robotics

(This special issue belongs to the Section Nanochemistry)

Wastewater Treatment: Functional Materials and Advanced Technology, 3rd Edition

edited by

Jingtao Bi

and

Panpan Zhang

submission deadline 30 Nov 2026 | Viewed by 175 | Submission Open

Keywords: wastewater treatment; emerging contaminants; functional materials; contaminant probing; adsorption AOPs; catalysis; membrane separation

(This special issue belongs to the Section Applied Chemistry)

Functional Foods: Chemistry, Processing, Bioavailability in Health Promotion

edited by Wiktor Berski and Marek Kruczek

submission deadline 30 Nov 2026 | Viewed by 171 | Submission Open

Keywords: functional foods; bioactive compounds; food matrix; food processing; bioavailability and metabolism; gut microbiome interactions; oxidative stress

(This special issue belongs to the Section Food Chemistry)

Supercapacitors and Hybrid Energy Storage Systems

edited by Jinghao Huo and

Guijing Liu

submission deadline 30 Nov 2026 | Viewed by 171 | Submission Open

Keywords: supercapacitors; hybrid energy storage systems; electrode materials; electrolytes; energy storage mechanism; electrochemical energy storage

(This special issue belongs to the Section Electrochemistry)

Development and Application of Agricultural Biostimulants

edited by

Rafał Kukawka

submission deadline 30 Nov 2026 | Viewed by 167 | Submission Open

Keywords: agricultural biostimulants; bioactive compounds; design and synthesis; structure–activity relationships; chemical characterization; metabolite profiling; natural compounds; green chemistry

Exploring Ligand-DNA Interactions: Spectroscopic and Crystallographic Insights

edited by

Bidisha Sengupta

submission deadline 30 Nov 2026 | Viewed by 165 | Submission Open

Keywords: structure–activity relationship; drug design; anticancer agents; fluorescence; circular dichroism; NMR; noncanonical DNA; X-ray crystallography

(This special issue belongs to the Section Chemical Biology)

Gas-Phase Molecular Spectroscopy

edited by

Vincent Boudon

submission deadline 30 Nov 2026 | Viewed by 164 | Submission Open

Keywords: high-resolution molecular spectra; high-resolution experimental techniques; theory of molecular spectra; theory of molecular structure; effective Hamiltonians; quantum chemistry calculations; atmospheric applications; astrophysical applications

(This special issue belongs to the Section Cross-Field Chemistry)

Advanced Self-Healing Polymers

edited by

Zenghui Yang

and

Xiaoyue Wang

submission deadline 30 Nov 2026 | Viewed by 163 | Submission Open

Keywords: self-healing polymers; dynamic covalent chemistry; supramolecular interactions; vitrimers; healing kinetics; multi-stimuli responsiveness; structure–property–healing relationship

(This special issue belongs to the Section Materials Chemistry)

Green Analytical Chemistry: Advanced Separation and Analysis Techniques

edited by

María Carolina Talio

and Liliana Patricia Fernández

submission deadline 30 Nov 2026 | Viewed by 162 | Submission Open

Keywords: green chemistry; separation techniques; sensors; emerging contaminants; molecular spectroscopies; biological and environmental samples; atomic spectroscopies

(This special issue belongs to the Section Analytical Chemistry)

Modern Perspectives on Non-Covalent Interactions in Molecular Systems

edited by

Sheng-Der Chao

submission deadline 30 Nov 2026 | Viewed by 161 | Submission Open

Keywords: datasets of non-covalent interactions; high-level electron correlation calculations; density functional theory; machine learning techniques; molecular self-assembly; van der Waals complexes; REMPI and hole burning spectroscopy; electronic excited and ionic states; surface adsorption, diffusion, and reaction; vibration rotation tunneling spectroscopy; ZEKE spectroscopy

(This special issue belongs to the Section Physical Chemistry)

Bioactive Compounds from Plants: From Discovery to Biomedical Application

edited by