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International Journal of Molecular Sciences 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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Recent Advances in Organic Chemistry: Molecule Synthesis and Reactions (2nd Edition)

edited by

José Justicia

and

Rachid Chahboun

submission deadline 20 Jun 2026 | 3 articles | Viewed by 7166 | Submission Open

Keywords: bioactive natural products; organocatalysis; photoredox reactions; free-radical reactions; organometallic reactions; organic synthesis

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular Advances on Solubility and Diffusivity in Water-Based Systems and in Biological Media

edited by

Ana M. Mainar

and

José S. Urieta

submission deadline 20 Jun 2026 | 1 articles | Viewed by 5901 | Submission Open

Keywords: water solubility ; water-solute interactions ; solvation; hydrophobic and hydrophilic effects ; improving water solubility and prediction ; solution of chemicals in biological media ; diffusivity ; drug transport and bioavailability; chemicals diffusivity across biological barriers

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular Mechanisms and Performances of Photocatalysis

edited by

Shaojun Yuan

submission deadline 20 Jun 2026 | Viewed by 689 | Submission Open

Keywords: photocatalytic materials; photocatalysis; energy conversion; environmental remediation; carbon dioxide reduction; organic synthesis

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Advances in Electrochemical Detection Research: A Molecular Insight

edited by

Gastón Pierini

submission deadline 30 Jun 2026 | 1 articles | Viewed by 908 | Submission Open

Keywords: electrochemical sensors; phenolic compounds; theoretical study; experimental study; nanostructured electrodes

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular Structure and Characterization of Optical Materials

edited by

Andrzej Kruk

submission deadline 10 Jul 2026 | 1 articles | Viewed by 786 | Submission Open

Keywords: luminescence; structure modification; spectroscopy; measurement techniques; Kerr effect; Faraday effects; doping; molecular structure

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Recent Molecular Research on Photocatalytic Applications

edited by Hassan Ait Ahsaine

submission deadline 20 Jul 2026 | 1 articles | Viewed by 804 | Submission Open

Keywords: photocatalysis; photocatalytic degradation; molecular catalysts; photocatalysts; functional materials

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Advances in Ferrocene-Based Molecular Research: Synthesis, Properties, and Applications

edited by

Mojca Čakić Semenčić

submission deadline 31 Jul 2026 | Viewed by 387 | Submission Open

Keywords: ferrocene; organometallic chemistry; bioorganometallic chemistry; ferrocene derivatives; synthesis; applications; bioconjugates

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Coordination Architectures for Next-Generation Chemical Sensors: Metal Complexes, Coordination Polymers and MOFs

edited by

Tamara Basova

and

Darya Klyamer

submission deadline 31 Jul 2026 | Viewed by 205 | Submission Open

Keywords: metal complexes; coordination polymers; MOFs

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Current Trends in Organometallic Chemistry and Its Applications

edited by

Senka Djaković

and Jasmina Lapić

submission deadline 31 Jul 2026 | Viewed by 124 | Submission Open

Keywords: (bio)organometallic chemistry; synthesis; application; structure– property relationships; computational modelling; ligand design; biomedical materials

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

AIEgens in Action: Design, Mechanisms, and Emerging Applications

edited by

Arkadiusz Matwijczuk

submission deadline 20 Aug 2026 | 1 articles | Viewed by 1341 | Submission Open

Keywords: fluorescence effects; photophysical properties of small molecules; ion detection; molecular spectroscopy; various nanoparticle-based additives; fluorescent and phosphorescent phenomena in solvents; amorphous states; and crystals; quantum-mechanical calculations for molecular systems and compositions (DFT; TD-DFT); molecular aggregation influencing fluorescence and phosphorescence properties of tested systems

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular and Electrochemical Mechanisms of Metal Corrosion

edited by

Mehrdad Faraji

submission deadline 20 Aug 2026 | 1 articles | Viewed by 1328 | Submission Open

Keywords: metal corrosion; molecular mechanisms; electrochemistry; surface chemistry; corrosion inhibitors; passivation

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

State-of-the-Art Electrochemical Reaction Technologies

edited by

Cornelia Bandas

and

Carmen Lǎzǎu

submission deadline 20 Aug 2026 | 1 articles | Viewed by 1323 | Submission Open

Keywords: energy storage; electrochemical sensors; electrocatalysis; supercapacitors; molecular electrochemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Coordination Chemistry: From Fundamental Principles to Multifunctional Applications

edited by

Kiril B. Gavazov

submission deadline 20 Aug 2026 | 1 articles | Viewed by 1034 | Submission Open

Keywords: coordination compounds; metal– ligand interactions; ligand design and synthesis; spectroscopic characterization; coordination geometry; molecular architecture; ion-association complexes; supramolecular chemistry; catalysis and activation mechanisms; functional materials; metal– organic frameworks; magnetism in coordination compounds; redox-active complexes; environmental and green chemistry applications; sensors and molecular devices; bioinorganic chemistry; medicinal coordination chemistry; theoretical and computational coordination chemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Feature Papers in ‘Physical Chemistry and Chemical Physics’: Fifth Edition

edited by

Dongho Kim

submission deadline 31 Aug 2026 | 2 articles | Viewed by 1092 | Submission Open

Keywords: heterogeneous structures; alignment and surface phenomena; quantum theory; mathematical physics; statistical and classical mechanics; molecular structure; chemical kinetics; laser physics; dynamics; kinetics; photochemistry; spectroscopy; exciton dynamics; statistical mechanics; thermodynamics; electrochemistry; catalysis; surface science; quantum mechanics; theoretical developments; fundamental aspects of catalysis; solar energy conversion; polymer dynamics

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Transition Metal Complexes: Recent Advances and Future Perspectives

edited by

Leszek Pazderski

submission deadline 31 Aug 2026 | Viewed by 161 | Submission Open

Keywords: transition metal complexes; crystal and molecular structure; spectroscopic properties; magnetic properties; biological activity; pharmacological application; catalysis

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

25th Anniversary of IJMS: Advances in Physical Chemistry and Chemical Physics

edited by

Mihai V. Putz

Hyotcherl Ihee

and

Carlos Miguel Costa

submission deadline 20 Sep 2026 | 10 articles | Viewed by 10481 | Submission Open

Keywords: molecular dynamics; quantum chemistry; spectroscopic techniques; supramolecular interactions; computational modeling; AI in chemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Quantum Chemical Approaches for Investigating Reaction Mechanisms in Organic Chemistry

edited by

Robert O'Reilly

submission deadline 20 Sep 2026 | 3 articles | Viewed by 2776 | Submission Open

Keywords: organic chemistry; biochemistry; density functional theory; coupled cluster theory; free radicals; reaction mechanisms; transition states

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Advanced Oxidation Processes and Biodegradation for Emerging Contaminants Treatment: 2nd Edition

edited by

Chengdu Qi

submission deadline 20 Sep 2026 | 1 articles | Viewed by 1792 | Submission Open

Keywords: advanced oxidation processes; persistent organic compounds; water pollution control; biodegradation; emerging contaminants; water treatment; wastewater treatment; toxicity assessment

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Heterogeneous Catalysis Towards a Sustainable Future: Energy Conversion and Green Synthesis

edited by Chen Wu and

Shaodong Zhou

submission deadline 20 Sep 2026 | 2 articles | Viewed by 1420 | Submission Open

Keywords: heterogeneous catalysis; CO2 hydrogenation; CO2 electroreduction; water splitting; Fischer-Tropsch synthesis; oxidative coupling of methane; methane dry reforming; green synthesis; fine chemicals; sustainable energy; catalyst design; active site engineering; single-atom catalysts; metal– organic frameworks; zeolites; nanostructured catalysts; in situ and operando characterizations; photocatalysis; electrocatalysis; biomass valorization; reaction engineering; renewable feedstocks

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Electron or Ion Transport in Electrochemistry

edited by Simone Sanna

submission deadline 25 Sep 2026 | Viewed by 317 | Submission Open

Keywords: solid oxide fuel cells; mixed ionic and electronic conductors; perovskite; fluorite; hydrogen; CO2 reduction; water splitting; energy conversion and storage

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

A Molecular Dynamics Bridge Between Small and Large Scales

edited by

Denis S. Tikhonov

submission deadline 25 Sep 2026 | Viewed by 219 | Submission Open

Keywords: molecular dynamics; non-adiabatic dynamics; sampling; metadynamics; atomistic simulations

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Latest Molecular Research on Solid Electrolytes

edited by

Wanping Chen

submission deadline 30 Sep 2026 | Viewed by 159 | Submission Open

Keywords: solid-state electrolytes; polymer electrolytes; ion transport mechanisms; electrolyte– electrode interfaces; molecular structure– property relationships; interfacial chemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Chemical Bonds and Molecular Shapes

edited by

SeyedAbdolreza Sadjadi

submission deadline 30 Sep 2026 | Viewed by 143 | Submission Open

Keywords: chemical bonds; molecular shapes; molecular sciences; atoms and molecules; graphical chemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Recent Progress on Optical Molecular Sensors

edited by

Nicola Y. Edwards

submission deadline 30 Sep 2026 | Viewed by 124 | Submission Open

Keywords: molecular sensors; chemosensors; luminescence; fluorescence; absorbance; chemometrics; computational studies; sensor arrays; receptors; assays

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Formation of Chiral Supramolecular Assemblies

edited by Dorota Krasowska

submission deadline 30 Sep 2026 | Viewed by 120 | Submission Open

Keywords: chiral macromolecules; supramolecular assemblies; helical chirality; molecular recognition; host– guest systems; self-assembly; self-organization; biomolecules; non-bonding interactions

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Adsorption Materials Design and Mechanism of Molecular Interface Interaction

edited by

Jun Wang

submission deadline 30 Sep 2026 | Viewed by 104 | Submission Open

Keywords: adsorption; adsorption materials; adsorption behavior; adsorption mechanism; interface interaction

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Electrochemical Detection: A Molecular-Level Perspective

edited by Katarzyna Fendrych and

Joanna Smajdor-Baran

submission deadline 20 Oct 2026 | Viewed by 310 | Submission Open

Keywords: electrochemical detection; molecular sensing; biosensors; nanostructured electrodes; biomolecular interactions; electroanalytical chemistry; molecular electrochemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular-Scale Design, Synthesis, and Applications of (Photo)Electrochemical Materials for Sustainable Energy and Environmental Solutions

edited by

Shiwei Lin

and

Zhaohui Xiao

submission deadline 31 Oct 2026 | Viewed by 338 | Submission Open

Keywords: molecular-scale material engineering; photoelectrocatalysis/electrocatalysis; sustainable energy conversion; atomic-precision synthesis; environmental remediation technologies

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Recent Research Progress in Metal Complexes

edited by

Zubair Ahmed

submission deadline 31 Oct 2026 | Viewed by 113 | Submission Open

Keywords: coordination chemistry; metal– ligand complexes; ligand design and synthesis; d-block and f-block metals; spectroscopic and analytical characterizations; computational chemistry and theoretical investigations; photochemical properties and optoelectronic applications; metal complexes as catalysis; bioinorganic and medicinal applications

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Advances in Multicomponent Reactions (MCR) in Organic Synthesis

edited by

Diana Camelia Nuta

, Camelia Elena Stecoza and Carmen Limban

submission deadline 31 Oct 2026 | Viewed by 83 | Submission Open

Keywords: multicomponent reactions; one-pot synthesis; green chemistry; drug discovery; bignelli reaction; mannich reaction; hantzsch reaction; sustainable synthesis; nanoparticle catalysts; supramolecular chemistry; mechanochemistry

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Recent Progress in Synthesis, Properties, and Applications of Polyoxometalates and Their Nanocrystals

edited by

Xiang Ma

and

Pengtao Ma

submission deadline 20 Nov 2026 | 1 articles | Viewed by 1612 | Submission Open

Keywords: polyoxometalates; POMs; metal cluster compound; inorganic chemistry; nanocrystals

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

The Emerging Role of Quantum Sciences and Radiation Biology in Biomedical Applications, 2nd Edition

edited by

Livio Giuliani

Pierre Madl

and

Nikolaj Sorgenfrei Blom

submission deadline 30 Nov 2026 | 2 articles | Viewed by 5196 | Submission Open

Keywords: quantum sciences; radiation biology; biomedical applications

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Bridging Molecules and Reactions: Next-Generation Approaches for Advancing Electrocatalytic Efficiency

edited by

Abu Talha Aqueel Ahmed

submission deadline 30 Nov 2026 | 1 articles | Viewed by 3111 | Submission Open

Keywords: electrochemical nanomaterials; energy storage and conversion; electrocatalysis and reaction mechanisms; photoelectrochemical water splitting; electrochemical energy storage devices; nanocomposites and functionalized materials; molecular-level electrocatalysis; electrocatalyst and photocatalysts; in-situ spectroscopy and atomistic modeling; hybrid molecular– nanostructured systems; sustainable and natural resource– derived materials; DFT related to reaction kinetics; AOP

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Innovations in Analytical Chemistry for Environmental and Food Safety: Methodologies and Molecular Insights

edited by

Cosima Damiana Calvano

and

Francesco Longobardi

submission deadline 30 Nov 2026 | 1 articles | Viewed by 1448 | Submission Open

Keywords: innovative sample preparation; food quality and safety; advanced analytical techniques; risk assessment

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Quantum Chemical Intelligence: New Horizons of Molecular Structure and Reactivity

edited by

Mihai V. Putz

submission deadline 30 Nov 2026 | Viewed by 427 | Submission Open

Keywords: chemical bond and bonding; quantum states and measurements; chemical reactivity; valence models; complex coordination; reaction coordinates and paths; bio-nano-materials

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Molecular Engineering of Photo(electro)catalysts: Rational Design and Electron Transfer

edited by Bingqing Zhang

submission deadline 30 Nov 2026 | Viewed by 54 | Submission Open

Keywords: photocatalysis; photoelectrocatalysis; molecular engineering; semiconductor materials; artificial photosynthesis; (photo)electrochemical sensors; energy materials; electron transfer

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Structural Studies of Phosphorus Compounds Today

edited by

Irina Rusakova

submission deadline 20 Dec 2026 | 1 articles | Viewed by 1849 | Submission Open

Keywords: 31P NMR; NMR; organophosphorus compounds; transition-metal complexes with organophosphorus ligands; relativistic effects; solvent effects; quantum chemistry methods for NMR; chemical structure studies; chemistry of organophosphorus compounds

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Emerging Trends of Quantum Mechanics, Computational Chemistry, and Spectroscopy in Physical Chemistry

edited by

Dongho Kim

submission deadline 20 Dec 2026 | Viewed by 877 | Submission Open

Keywords: quantum theory; computational chemistry; spectroscopy

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Advances in the Design, Synthesis, and Characterization of Metal Complexes with Multifaceted Biological Activities

edited by

Luca Conti

submission deadline 25 Dec 2026 | Viewed by 311 | Submission Open

Keywords: metal complexes; molecular design; biological activity; structure– activity relationships; therapeutic applications

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Biomass as Feedstock for the Production of High Value-Added Chemicals by Heterogeneous Catalysis

edited by

Cristina García-Sancho

submission deadline 25 Dec 2026 | Viewed by 223 | Submission Open

Keywords: biomass; heterogeneous catalysts; biofuels; bioproducts; platform molecules

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

Transition Metal Catalysis: Constructing Complex Structures and Introducing Chirality

edited by Guodu Liu

submission deadline 31 Dec 2026 | Viewed by 44 | Submission Open

Keywords: transition metal catalysis; asymmetric synthesis; chiral ligands; cross-coupling reactions; catalytic hydrogenation; organometallic chemistry; synthetic methodology; homogeneous catalysis; total synthesis; medicinal chemistry; chemical biology

(This special issue belongs to the Section Physical Chemistry and Chemical Physics)

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