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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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Molecular Dynamics for Chemical Reactions

edited by

Irmgard Frank

submission deadline 31 Dec 2025 | 1 articles | Viewed by 581 | Submission Open

Keywords: ab initio molecular dynamics; reactive dynamics; highly reactive systems

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

Chemistry Applied to Enhanced Oil Recovery

edited by

Mingwei Zhao

and Mingwei Gao

submission deadline 31 Dec 2025 | 1 articles | Viewed by 566 | 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)

Peptide Chemistry: Recent Trends and Advancements

edited by Fa-Jie Chen and

Alicja Kluczyk

submission deadline 31 Dec 2025 | Viewed by 559 | Submission Open

Keywords: peptide synthesis; cyclic peptide; peptide ligation; peptide stapling; peptide library; peptide therapy; structure and activity

(This special issue belongs to the Section Medicinal Chemistry)

Microwave-Assisted Rapid Preparation and Processing of Nanostructured Materials and Their Applications

edited by

Ying-Jie Zhu

and Hanping Yu

submission deadline 31 Dec 2025 | Viewed by 479 | Submission Open

Keywords: microwave; synthesis; preparation; processing; nanostructured materials; nanomaterials; nanostructures; application

(This special issue belongs to the Section Microwave Chemistry)

Multifunctional Electrocatalysts for Overall Water Splitting

edited by Haeseong Jang

submission deadline 31 Dec 2025 | Viewed by 477 | Submission Open

Keywords: electrocatalysts; water splitting; oxygen evolution reaction; hydrogen evolution reaction; nanostructure

(This special issue belongs to the Section Electrochemistry)

Chemical Conversion and Utilization of CO₂

edited by Gang Li

submission deadline 31 Dec 2025 | Viewed by 404 | Submission Open

Keywords: CO2 utilization for green synthesis; photocatalytic CO2 utilization; C-H carboxylation with CO2; green synthetic methodology development; functional materials design for CO2 utilization

(This special issue belongs to the Section Organic Chemistry)

Functional Foods: Chemical Challenges and Opportunities

edited by Yan Zhang and Haixia Wu

submission deadline 31 Dec 2025 | Viewed by 383 | Submission Open

Keywords: functional foods; chemical stability; advanced extraction methods; chemical modification; chemical bioavailability; food safety

(This special issue belongs to the Section Food Chemistry)

Propolis in Human and Bee Health—2nd Edition

edited by

Magdalena Woźniak

and

Izabela Ratajczak

submission deadline 31 Dec 2025 | Viewed by 351 | Submission Open

Keywords: propolis; plant sources; biological activity; bee health; bioactive compounds; pharmacological properties; analytical methods; applications

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

Exclusive Feature Papers in Natural Products Chemistry, 3rd Edition

edited by

David Barker

and

Francesco Cacciola

submission deadline 31 Dec 2025 | Viewed by 334 | Submission Open

Keywords: natural products; plant secondary metabolism; phytochemical analysis; nutrients and bioactive compounds; bioaccessibility and bioavailability; antioxidant; anti-inflammatory; anticancer

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

A Special Issue Celebrating the 75th Birthday of Professor Massimo Stefani

edited by

Manuela Leri

and

Monica Bucciantini

submission deadline 31 Dec 2025 | Viewed by 330 | Submission Open

Keywords: protein aggregates; natural compounds; enzyme biochemistry; protein folding; misfolding; and aggregation; amyloid diseases; natural polyphenols; neurodegenerative disorders

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

Exploring Schiff Base Ligands and Their Metal Complexes

edited by

Mihaela Badea

submission deadline 31 Dec 2025 | Viewed by 302 | Submission Open

Keywords: schiff base ligands; complexes; X-ray structure; antimicrobial; antitumor; antiviral activity; catalysts

(This special issue belongs to the Section Inorganic Chemistry)

Analytical Techniques in Environmental Chemistry, 2nd Edition

edited by

Marcin Frankowski

submission deadline 31 Dec 2025 | Viewed by 295 | Submission Open

Keywords: environmental analytical chemistry; contaminants; environmental impact assessment; analytical techniques; environmental pollution

(This special issue belongs to the Section Analytical Chemistry)

Plant-Based Bioactives and Sustainable Sources: Unlocking the Potential of Underutilized Resources

edited by

Ali Rashidinejad

and

Mirja Kaizer Ahmmed

submission deadline 31 Dec 2025 | Viewed by 282 | Submission Open

Keywords: valorization of agricultural and food processing by-products as sources of bioactives; extraction and purification techniques for plant-derived bioactive compounds; bioactive peptides and polyphenols from underutilized or wild plant species; functional and health-promoting properties of plant-based bioactives; sustainable biorefinery approaches for bioactive recovery; In vitro and in vivo evaluation of bioactivity (e.g.; antioxidant; anti-inflammatory; antimicrobial); applications in functional foods; nutraceuticals; and cosmeceuticals; environmental and economic assessments of sustainable bioactive sourcing

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

Natural Extracts for Pharmaceutical Applications

edited by

Isabel S. Carvalho

submission deadline 31 Dec 2025 | Viewed by 262 | 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)

Advances in Ammonia Synthesis

edited by Wenbo Gao

submission deadline 31 Dec 2025 | Viewed by 256 | Submission Open

Keywords: ammonia synthesis; heterogeneous catalysis; nitrogen activation; ammonia energy; reaction mechanism; photo/electrochemical ammonia synthesis

(This special issue belongs to the Section Applied Chemistry)

AI-Powered Biomolecular Modeling: Bridging Scales and Accelerating Discovery

edited by

Zhaoxi Sun

Jianzhong Chen

and Hui Wang

submission deadline 31 Dec 2025 | Viewed by 252 | Submission Open

Keywords: artificial intelligence; molecular simulations; machine learning; force field development; enhanced sampling; ab initio calculations

Exploring Heterocyclic Compounds: Design, Synthesis and Medicinal Chemistry Applications

edited by

Renzo Luisi

Smaranda Oniga

and

Philipp Natho

submission deadline 31 Dec 2025 | Viewed by 252 | 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)

Biodegradable Functional Copolymers, Second Edition

edited by

Jean Coudane

submission deadline 31 Dec 2025 | Viewed by 241 | 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)

The Synthesis and Application of Rare-Earth-Doped Luminescent Materials

edited by

Liang Zhou

and Rui Wang

submission deadline 31 Dec 2025 | Viewed by 241 | Submission Open

Keywords: luminescent materials; molecular design; luminescent mechanisms and processes; display; lighting; detection

(This special issue belongs to the Section Materials Chemistry)

Innovative Nanostructures for Energy and Environmental Applications

edited by

Janardhan Reddy Koduru

submission deadline 31 Dec 2025 | Viewed by 240 | 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)

Artificial Intelligence Driving Transformative Advances in Food Science and Technology

edited by

Alicia Gil-Ramírez

and

Miguel Rebollo-Hernanz

submission deadline 31 Dec 2025 | Viewed by 233 | 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)

Bioactive Compounds in Cosmetic Applications

edited by

Sonia Laneri

submission deadline 31 Dec 2025 | Viewed by 231 | 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)

Bioactive Natural Product Compounds in Cancer Prevention and Therapy

edited by

Harinantenaina Liva Rakotondraibe

submission deadline 31 Dec 2025 | Viewed by 223 | Submission Open

Keywords: natural product; cytotoxic; bioactivity mechanism; cancer; drug discovery; drug delivery; chemoprevention

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

A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday

edited by R. Thomas Williamson and

Leonid B. Krivdin

submission deadline 31 Dec 2025 | Viewed by 219 | Submission Open

Keywords: NMR; pulse sequences; natural products; pharmaceuticals; anisotropic NMR; CASE; DFT

(This special issue belongs to the Section Bioorganic Chemistry)

10th Anniversary of Organometallic Chemistry Section

edited by

Alistair Lees

and

Isabella Rimoldi

submission deadline 31 Dec 2025 | Viewed by 216 | 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)

The Therapeutic Potential of Natural and Synthetic Anti-Inflammatories

edited by

Alisson Macário De Oliveira

Patrícia Maria Guedes Paiva

and Wendeo Kennedy Costa

submission deadline 31 Dec 2025 | Viewed by 212 | 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)

Circular Economy: Agri-Food Byproducts as Source of Bioactive Compounds, 2nd Edition

edited by

Domenico Trombetta

and

Antonella Smeriglio

submission deadline 31 Dec 2025 | Viewed by 197 | 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)

Phenotypic Screening for Drug Development and Discovery

edited by Xiang Li

submission deadline 31 Dec 2025 | Viewed by 196 | 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)

Synthesis, Properties, and Applications of Perovskite Nanocrystals and Their Composites

edited by

Qinggang Zhang

and Weilin Zheng

submission deadline 31 Dec 2025 | Viewed by 194 | 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)

Application of Vibrational Spectroscopy Coupled with Chemometric Tools

edited by

Ricardo N. M. J. Páscoa

submission deadline 31 Dec 2025 | Viewed by 189 | 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)

Synthesis and Application of Chalcogen-Containing Organic Compounds

edited by

Angelita Manke Barcellos

Diego Alves

and

Eder João Lenardão

submission deadline 31 Dec 2025 | Viewed by 186 | 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)

Antimicrobial Peptide Assemblies

edited by

Wen Li

submission deadline 31 Dec 2025 | Viewed by 186 | Submission Open

Keywords: peptides; peptide hybrids; peptide conjugates; self-assembly; stimuli-responsiveness; antimicrobial activity

(This special issue belongs to the Section Chemical Biology)

Recent Advances in Medicinal Chemistry in Asia

edited by

Peng Zhan

and Jinfei Yang

submission deadline 31 Dec 2025 | Viewed by 185 | 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)

Unique Heterocycles for Drug Discoveries

edited by

Xinghai Liu

submission deadline 31 Dec 2025 | Viewed by 185 | Submission Open

Keywords: heterocyclic compound; heterocyclic chemistry; medicinal chemistry; drug discovery; synthetic methodologies; drug design

(This special issue belongs to the Section Organic Chemistry)

Applications of Natural Polymers in Biomedicine

edited by

Katarzyna Lewandowska

submission deadline 31 Dec 2025 | Viewed by 184 | Submission Open

Keywords: polymer biomaterials; biopolymers; proteins; polysaccharides; gels; hydrogels; scaffolds; films

(This special issue belongs to the Section Medicinal Chemistry)

Design, Synthesis and Applications of Fluorescent Probes

edited by

Xiaowei Xu

and

Rong Huang

submission deadline 31 Dec 2025 | Viewed by 179 | 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)

Natural Products for Chronic Disease: Mechanisms and Applications

edited by

Zheng Li

and

Sokcheon Pak

submission deadline 31 Dec 2025 | Viewed by 178 | 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)

Applications of Advanced Functional Materials: Electrocatalysis and Energy

edited by

Rajneesh Kumar Mishra

submission deadline 31 Dec 2025 | Viewed by 168 | 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)

Transition Metal Complexes in Cancer Therapy: Beyond Platinum

edited by Wai Lun Man

submission deadline 31 Dec 2025 | Viewed by 164 | Submission Open

Keywords: anticancer drugs; transition metal complexes; inorganic chemistry; medicinal chemistry; chemotherapy

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

Feature Review Papers in Electrochemistry, 2nd Edition

edited by

Ram K. Gupta

and

César Augusto Correia de Sequeira

submission deadline 31 Dec 2025 | Viewed by 160 | 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)

Advances in Heterogeneous Catalysis for Green Chemistry

edited by Chen Li,

Iwona Kuzniarska-Biernacka

and

Liangchun Li

submission deadline 31 Dec 2025 | Viewed by 157 | Submission Open

Keywords: green chemistry; heterogeneous catalysis; photocatalysis; electrocatalysis; thermal catalysis

(This special issue belongs to the Section Green Chemistry)

Sustainable Approaches to Nanoparticle Synthesis: Toward a Greener and Safer Future

edited by

Vladimir Mihailovic

submission deadline 31 Dec 2025 | Viewed by 154 | 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)

Tailored Fluorescent Probes for Selective Recognition of Heavy Metal Species

edited by

Ying Hu

submission deadline 31 Dec 2025 | Viewed by 154 | 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

Sanchari Chowdhury

and Debtanu Maiti

submission deadline 31 Dec 2025 | Viewed by 154 | 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)

Current Development Prospects of Novel Nanocatalysts

edited by Fengyu Gao

submission deadline 31 Dec 2025 | Viewed by 150 | 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)

Exploring the Nanomaterials in Electrochemical Sensor: From Design to Application

edited by Hongbo Li and

Songbai Zhang

submission deadline 31 Dec 2025 | Viewed by 144 | 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)

Advances in Material Chemistry for Sustainable Energy Storage: Innovations, Challenges, and Future Directions

edited by

Bofeng Shang

and Peng Liu

submission deadline 31 Dec 2025 | Viewed by 141 | 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)

Metal Oxide Nanomaterials: Synthesis, Structures and Optical Properties

edited by

Anton Airinei

submission deadline 31 Dec 2025 | Viewed by 122 | 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

Joanna Plonka

submission deadline 31 Dec 2025 | Viewed by 122 | 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)

Advanced Delivery Systems for Therapeutic and Agro-Chemical Applications

edited by