Section Editors
- Editorial Board
- Molecular Toxicology Section
- Bioactives and Nutraceuticals Section
- Biochemistry Section
- Materials Science Section
- Molecular Plant Sciences Section
- Molecular Biology Section
- Molecular Pathology, Diagnostics, and Therapeutics Section
- Molecular Biophysics Section
- Physical Chemistry and Chemical Physics Section
- Molecular Microbiology Section
- Molecular Oncology Section
- Molecular Genetics and Genomics Section
- Molecular Neurobiology Section
- Macromolecules Section
- Molecular Immunology Section
- Molecular Pharmacology Section
- Molecular Informatics Section
- Molecular Endocrinology and Metabolism Section
- Molecular Nanoscience Section
Section Board for 'Physical Chemistry and Chemical Physics' (72)
Please see the section webpage for more information on this section.

Interests: physical chemistry; time- and space-resolved spectroscopy; ground and excited state aromaticity; energy and electron transfer; molecular aggregation; molecular symmetry; exciton localization and delocalization dynamics; excimer dynamics
Special Issues, Collections and Topics in MDPI journals

Interests: self-assembly; directed assembly; surfactants; block copolymers; polysaccharides; nanoparticles; water; ionic liquids; formulations; polymer dissolution
Special Issues, Collections and Topics in MDPI journals

Interests: aggregation of Bile Salts and derivatives; protein unfolding and effects of specific ligands; host-guest supramolecular polymers; colloid system investigation techniques
Special Issues, Collections and Topics in MDPI journals

Interests: energy storage and conversion; solid state ionics; nanomaterials; nanoionics; lithium batteries; energy materials; insertion reactions; vibrational spectrocopy
Special Issues, Collections and Topics in MDPI journals
Special Issue in Materials: Nanostructured Materials for Electrochemical Energy Storage
Special Issue in Energies: Advanced Li-Ion Battery: From Material to System
Special Issue in Materials: Recent Progress in Electrode Materials for Sodium-Ion Batteries
Special Issue in Inorganics: Metal Oxide Thin Films
Special Issue in Processes: Fuel Cell: Theoretical Simulation and Design
Special Issue in Inorganics: A Themed Issue in Honor of Professor Michel Armand on the Occasion of His 75th Birthday
Special Issue in International Journal of Molecular Sciences: Advanced Materials for Electrochemical Energy Storage: Lithium-Ion, Lithium-Sulfur, Lithium-Air and Sodium Batteries
Special Issue in Inorganics: Nanostructured Materials for Producing Hydrogen Energy
Special Issue in Nanomaterials: Nanomaterials for Electrolytes in Electrochemical Devices
Special Issue in Catalysts: Advanced Opportunities and Insights on Novel Catalysts for Electrocatalytic Energy Conversion
Topics: Advanced Nanomaterials for Lithium-Ion Batteries

2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter –INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Special Issues, Collections and Topics in MDPI journals
Special Issue in Molecules: Quantum Information in Molecular Structures and Nanosystems
Special Issue in International Journal of Molecular Sciences: Chemical Bond and Bonding 2015
Special Issue in International Journal of Molecular Sciences: Chemical Bond and Bonding 2016
Topical Collection in International Journal of Molecular Sciences: Chemical Bond and Bonding
Special Issue in International Journal of Molecular Sciences: Computational Eco, Bio, and Pharmaco-Toxicity 2016
Special Issue in International Journal of Molecular Sciences: Nano-Materials and Methods
Topical Collection in International Journal of Molecular Sciences: Advances in Chemical Bond and Bonding
Special Issue in Symmetry: Symmetries in Quantum Nano-Chemistry (from Structure to Properties, Observability and Functions)
Special Issue in International Journal of Molecular Sciences: Nano-Materials and Methods 2.0
Special Issue in Nanomaterials: Two Dimensional Nanomaterials: Energy Conversion and Storage
Special Issue in Processes: Advances of Protein Bioinformatics
Special Issue in International Journal of Molecular Sciences: Molecular Nano-Architectures: Chemistry and Physics
Special Issue in Molecules: Density Functional Theory in The Age of Chemical Intelligence
Special Issue in International Journal of Molecular Sciences: Nano-Materials and Methods 3.0
Special Issue in International Journal of Molecular Sciences: Molecular Nano-Architectures 2.0: Chemistry and Physics
Special Issue in International Journal of Molecular Sciences: Non-covalent Interaction
Interests: density functional theory; material designing; computational chemistry; inorganic catalytic material; catalytic reactions; inorganic membrane; transition state calculation; atomistic simulation; ab initio first principle calculation; reactivity index
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Applications of Density Functional Theory
Special Issue in International Journal of Molecular Sciences: Biomaterial Application in Sensors
Special Issue in International Journal of Molecular Sciences: Use of Multi-Scale Simulation for Material Innovation

2. UW – PNNL Distinguished Faculty Fellow, Department of Chemistry, University of Washington, Seattle, WA 98104, USA
Interests: high-level electronic structure methods and applications; intermolecular interactions; aqueous clusters; many-body non-additive effects in aqueous environments; development of interaction potentials based on first principles electronic structure calculation; atmospherically important species and chemical reactions occurring in the atmosphere

Interests: computational biology and chemistry; bioinformatics; medicinal chemistry; structural biology; molecular modeling; molecular dynamics; docking; G-protein-coupled receptors; amyloids; membranes
Special Issues, Collections and Topics in MDPI journals

Interests: ion-exchange membranes; structure-property relationships; transport phenomena; experiment; modelling
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Ion and Molecule Transport in Membrane Systems 2.0
Special Issue in Membranes: Modelling and Experiment of Anion-Exchange Membranes
Special Issue in International Journal of Molecular Sciences: Ion and Molecule Transport in Membrane Systems 3.0
Special Issue in Membranes: Ion Transport in Membranes and Membrane Systems: Modelling and Experiment
Special Issue in International Journal of Molecular Sciences: Ion and Molecule Transport in Membrane Systems 4.0

Interests: electrocatalysis; supercapacitor; energy storage and conversion
Interests: canning probe microscopy; density functional theory; surface molecular; self-assembly; surface molecular reaction; atomic-scale manipulations
Special Issues, Collections and Topics in MDPI journals

Interests: porphyrins; chirality; couplet; borromean rings; cages; self-assembly; helicenes; photocyclization; enantiomerism
Special Issues, Collections and Topics in MDPI journals
Special Issue in Symmetry: Chiral Auxiliaries and Chirogenesis
Special Issue in Symmetry: Chiral Auxiliaries and Chirogenesis II
Special Issue in Chemosensors: Novel Sensing Materials for Stereoselective Sensors Development and Chiral Pollutant Detection
Topical Collection in International Journal of Molecular Sciences: State-of-the-Art Physical Chemistry and Chemical Physics in Europe
Special Issue in Symmetry: Chirality in Theoretical and Experimental Chemistry
Special Issue in Molecules: Chirality and Spatial Organization of Multi-Porphyrinoids
Interests: electrochemical capacitors; cobaltous sulfide; electrode materials
Special Issues, Collections and Topics in MDPI journals

Interests: renewable energy and photovoltaics; catalytic and photocatalytic materials; biomass conversion
Special Issues, Collections and Topics in MDPI journals
Interests: theoretical chemistry; understanding chemical reactivity and selectivty; density functional theory; conceptual DFT

Interests: nanoparticles; spin waves; phonons; Brillouin light spectroscopy; magnonic crystals; computational condensed matter physics
Special Issues, Collections and Topics in MDPI journals

Interests: Ice; Glycolaldehyde; Complex; Infrared Astronomy Satellite; Serpens; Outflow; Biogenesis; Prebiotic Agent; Early Earth
Special Issues, Collections and Topics in MDPI journals

Interests: computational spectroscopy; weak inter-molecular interactions; electronic structure of biomolecules (DFT and post Hartree-Fock methods); active pharmaceutical ingredients; vibrational spectroscopy techniques (IR, Raman, SERS); adsorption of molecules on surfaces; photophysics of biomolecules
Special Issues, Collections and Topics in MDPI journals
Interests: sustainability and neglected diseases; analytics; food chemistry; medicinal chemistry; rare tumors and emerging viruses

Interests: theoretical and experimental aspects of condensed matter physics covering the glass transition and related phenomena occurring in the supercooled liquid and glassy states of various materials, including their recrystallization; molecular dynamics simulations of liquids, supercooled liquids, and liquid crystals; methods for analyzing experimental data measured in ambient and high-pressure conditions using several techniques (dielectric, mechanical, and light-scattering spectroscopies, pressure–volume–temperature, and calorimetric measurements); equations of state; models of the thermodynamic evolution of dynamic quantities; dynamic heterogeneity and density scaling in model and real molecular systems; spatially confined systems
Special Issues, Collections and Topics in MDPI journals
Interests: macromolecular structure, function, and dynamics; allostery; viral protein structure, function, and inhibition; protein crystallography; solution small angle X-ray scattering (BioSAXS); molecular dynamics; in-silico inhibitor screening

Interests: high-resolution molecular spectroscopy; molecules in solar planet atmospheres and astrophysics; intramolecular potential function parameters; effective Hamiltonians; spectroscopic properties of polyatomic molecules (H2S, H2O, SO2, H2C4, GeH4, SiH4, CH4, PH3, AsH3 and their different isotopologues); line strengths, widths and pressure shifts of spectral lines

Interests: ab initio calculations; molecular magnetism; magnetic anisotropy; spin qubits; electron correlation; superconductivity; vibronic interactions

Interests: X-ray crystallography; Chemical tool development for applications in drug target validation/prioritization

Interests: computational materials science; condensed matter physics; nanoscale science; two-dimensional materials; energy materials; quantum materials; topological materials
Interests: ionic liquids; physical chemistry; thermodynamics; liquid-liquid equilibria; gas hydrates; CO2
Special Issues, Collections and Topics in MDPI journals

Interests: photophysics; photochemistry; and radiation chemistry of organic compounds of biological interest; photo-induced chemical reactions in sulfur- or silicon-containing organic compounds of importance in biology and material chemistry
Special Issues, Collections and Topics in MDPI journals

Interests: radiation- and photo-induced radical processes in sulfur containing amino acids; peptides; nucleobases; and heterocyclic compounds; long range electron transfer processes in peptides and proteins; oxidative stress; kinetics of free radicals; pulse radiolysis
Special Issues, Collections and Topics in MDPI journals

Interests: modeling; structure; dynamics; normal mode analysis; conformational sampling and pathways; allostery
Special Issues, Collections and Topics in MDPI journals

Interests: molecular spectroscopy; atmospheric molecules; potential energy functions; effective Hamiltonians; methane, ozone; line intensities

Interests: electronic structure theory; density functional theory; excited states; non-adiabatic dynamics; relativistic quantum chemistry; ultrafast spectroscopy; Mössbauer spectroscopy

Interests: chemical kinetics; solvolysis; LFERs (Linear Free Energy Relationships); QSARs (Quantitative Structure Activity Relationships); database user-needs analysis (database building)
Special Issues, Collections and Topics in MDPI journals

Interests: biophysical chemistry; drug repurposing and molecular modeling; computational chemistry; materials and multi-scale modeling
Special Issues, Collections and Topics in MDPI journals

Interests: electronic materials; polymers; fluorescence; single molecule spectroscopy; optical spectroscopy; plasmonics; photonics

Interests: supramolecular chemistry; porphyrins; nanostructured materials; self-assembling; aggregation kinetics; chirality; symmetry-breaking; homochirality
Special Issues, Collections and Topics in MDPI journals
Interests: supramolecular chemistry; molecular recognition; separation science; graphitic sorbents
Special Issues, Collections and Topics in MDPI journals

Interests: quantum dynamics; path integral methods; tunneling; coherence; electron/proton/energy transport

Interests: inorganic chemistry; coordination chemistry; chemistry of metal macrocyclic complexes and metal clusters; theoretical and quantum chemistry; nanoscience and nanotechnology
Special Issues, Collections and Topics in MDPI journals
Special Issue in Materials: Advanced Metal Chelate Complexes: Quantum-Chemical Consideration
Special Issue in Molecules: DFT Quantum Chemical Calculation of Metal Clusters
Special Issue in International Journal of Molecular Sciences: Simple Substances of Non-metals: Molecular Structures Modeling with Using DFT and More Advanced Methods of Quantum Chemistry
Special Issue in Publications: Modern Problems of Scientometric Assessment of Publication Activity
Special Issue in Molecules: Template Synthesis (Self-Assembly) of Macrocycles: Theory and Practice
Special Issue in Inorganics: Periodic Law and Systems of Chemical Elements: Yesterday, Today, Tomorrow
Special Issue in Journal of Functional Biomaterials: Green Biosynthesis of Nanomaterials for Biomedical Applications

Interests: solid-state NMR; PFG-NMR; batteries and fuel cells

Interests: 2D materials; DFT/MD simulations; machine learning based potentials; batteries; electrode/anode materials; mechanical/thermal/electronic properties
Special Issues, Collections and Topics in MDPI journals
Special Issue in Coatings: Modelling and Simulation of Coating
Special Issue in Energies: Computational Methods of Multi-Physics Problems
Special Issue in Applied Sciences: Computational Methods for Fracture
Special Issue in Coatings: Modelling and Simulation of Coating 2019
Special Issue in Energies: Computational Methods of Multi-Physics Problems Ⅱ
Special Issue in Axioms: Isogeometric Analysis Theory and Applications
Special Issue in Applied Sciences: Computational Methods for Fracture Ⅱ
Special Issue in Crystals: Graphene Mechanics (Volume II)
Special Issue in Mathematics: Advances in Machine Learning Prediction Models

Interests: nanoaggregates; porphyrins; polymers; expression and transmission of chirality at nano and mesoscopic scale; disassembling; kinetics; spectroscopy
Special Issues, Collections and Topics in MDPI journals

Interests: electron microscopy; liquid-phase EM; cryo-EM, molecular complex; biophysics; neural network; nanostructure
Special Issues, Collections and Topics in MDPI journals

Interests: nanostructured materials; ordered mesoporous silica; metal–organic frameworks; nano–bio interfaces and nanobiotechnologies; biocatalysis (enzyme immobilization, enzymatic biofuel production, biosensors); nanomedicine; ion-specific “Hofmeister” effects; biophysical chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: physicochemical processes in solutions; diffusion-influenced reactions; multistage chemical reactions; electron and energy transfer reactions; luminescence quenching; multisite reactions; kinetic equations; magneto-spin effects in chemical reactions
Special Issues, Collections and Topics in MDPI journals

Interests: DNA damage; radiation chemistry; photochemistry; quantum-chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Radiation-Induced Damage to DNA 2.0
Special Issue in International Journal of Molecular Sciences: Selected Papers Associated with the Modeling and Design of Molecular Materials (MDMM 2022) Conference

Interests: atomic physics; nonlinear dynamics: theory and applications; dynamical foundations of statistical mechanics; differential geometry in Hamiltonian dynamics; differential topology and phase transitions theory; complex systems; biophysics

Interests: colloid chemistry; interracial science; dispersed systems; nanotechnology; delivery of bioactives; lyotropic liquid crystals; nutraceuticals; crysytallization and polymorphism; fats and oils

Interests: noncovalent interactions; supramolecular chemistry; Lewis acid–Lewis base interactions; crystal engineering; theoretical chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Synthesis or Assembly in Supramolecules

Interests: theoretical chemistry; Ab-initio and DFT methods; molecular dynamic; potential energy surfaces; computational spectroscopy; astrochemistry

Interests: theoretical and computational chemistry; physical organic chemistry
Interests: nuclear magnetic resonance relaxometry
Special Issues, Collections and Topics in MDPI journals

Interests: molecular reaction dynamics; excited state dynamics; probe and exploitation of vibrational and electronic coherences; femtosecond spectroscopy; time-resolved fluorescence for spectroscopy and dynamics
Special Issues, Collections and Topics in MDPI journals

Interests: active matter; nanofluidics; non equilibrium statistical physics

Interests: theoretical method development: density functional methods, QM:QM and QM:MM embedding methods, anharmonic force fields, symmetry adapted perturbation theory; computational chemistry: molecular crystals, molecule/surface-interactions, hydrogen-bonded interactions

Interests: molecular separation; crystallization; polymorphism; phase transformation; nano crystal synthesis

Interests: electroporation and electrostimulation, bioelectromagnetics; cell membrane permeability and nanopores; bioeffects, mechanisms, and medical applications of pulsed electric fields, with emphasis on nanosecond stimuli

Interests: theoretical chemistry, ab initio and DFT computations; IR UV-VIS and XUV Spectroscopies; reactivity; quantum dynamics; gas surface interaction; astrochemistry
Special Issues, Collections and Topics in MDPI journals

Interests: nanomedicine; bio-inorganic interactions; physical chemistry; nanoparticles; radiotherapy; trace-elements
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Nanoparticle-Based Radiosensitization 2.0
Special Issue in International Journal of Molecular Sciences: Nanomaterial-Based Radiosensitization 3.0

Interests: functionalized materials; C-scorpionate based catalysts; sustainable catalytic systems; homogeneous and supported catalysis; nanocatalysis; molecular electrochemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue in Catalysts: Selected Papers from the 8th International Symposium on Carbon for Catalysis, CarboCat–VIII
Special Issue in Catalysts: The Role of Nitrogen Ligands in Catalysis
Special Issue in International Journal of Molecular Sciences: Water-Soluble Complexes: Catalytic and Biologic Applications 2.0
Special Issue in Molecules: Women in Materials Chemistry

Interests: micro and nano polymer composites; energy storage applications, lithium-ion battery, anode and cathode materials; separator membranes; dielectric properties
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Molecular Research Approaches for Energy Storage Systems beyond Lithium
Special Issue in International Journal of Molecular Sciences: Advanced Battery Research for Energy Storage Systems
Special Issue in Nanomaterials: Natural Polymer-Based Nanocomposites for Advanced Applications
Special Issue in Energies: Advanced and Multifunctional Materials for Energy Storage Systems

Interests: organic synthesis; activation of unreactive chemical bonds; isolation and determination of the structures
Special Issues, Collections and Topics in MDPI journals

Interests: organic synthesis of functional conjugated systems; noncovalent synthesis of functional nanostructures; applications of functional organic systems in materials science

Interests: molecular structural dynamics; protein structural dynamics; time-resolved scattering; time-resolved spectroscopy; X-ray liquidography; femtochemistry; ultrafast phenomena
Special Issues, Collections and Topics in MDPI journals

Interests: theoretical chemistry; method development and application; de novo catalyst design; quantum chemical description of enzyme catalysis; bonding theory based on vibrational spectroscopy; conformational analysis of macromolecules including DNA and RNA; protein structure and folding; computer-assisted drug design

Interests: chemistry and physics of stable radicals and high spin molecules; ESR spectroscopy; NMR spectroscopy of paramagnets; spin chemistry; organic (molecular) ferromagnetis

Interests: computational theoretical chemistry; conformational macromolecules; amino acids; peptides; nucleic acid; enzymes; metallo-enzymes; photosensitizer molecules
Special Issues, Collections and Topics in MDPI journals

2. ORD National Risk Management Research Laboratory, U.S. Environmental Protection Agency, Cincinnati, OH 45268, USA
Interests: comprehensively broad research interests ranging from eco-friendly synthetic methods using mechanochemical mixing, photocatalysis, microwaves, ultrasound, etc; to greener assembly of nanomaterials and sustainable appliances of magnetically retrievable nanocatalysts in benign media, preferably utilizing biomass-derived chemicals including biowaste and economic consumption of agricultural residues
Special Issues, Collections and Topics in MDPI journals
Special Issue in Applied Sciences: Nano-Catalysts and Their Applications
Special Issue in Nanomaterials: Sustainable Nanoparticles - Their Synthesis and Catalytic Applications
Special Issue in Molecules: Nanocatalysis
Special Issue in Catalysts: Sustainable Nanocatalysts for Organic Transformations
Special Issue in Molecules: Green Chemistry and Biomaterials
Special Issue in Applied Sciences: Future Trends in Green Chemistry

Interests: computational chemistry; structural biology; molecular modeling; molecular dynamics; QM/MM calculations; docking; enzyme catalysis; reaction mechanisms; biomolecular assemblies and interactions; metals in biology

Interests: theoretical chemistry; physical chemistry; mathematical chemistry; computational chemistry; molecular modelling; simulation and design; computer-aided drug design and development; molecular graphics and representation of molecular properties
Special Issues, Collections and Topics in MDPI journals

Interests: Cages; P-Tert-Butylthiacalix(4)Arene; Hydrogen; Charge Transfer; Mesoporous Materials; Dihydrobis(2-Methoxyethoxy)Aluminate; Perovskite Solar Cells; Solar Cell; Formamidine
Special Issues, Collections and Topics in MDPI journals

Interests: drug discovery; drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue in International Journal of Molecular Sciences: Recent Advances in Virtual Screening 2.0
Special Issue in International Journal of Molecular Sciences: Computational Approaches to Bioactive Peptide Prediction and Discovery
Topical Collection in International Journal of Molecular Sciences: State-of-the-Art Molecular Pharmacology in Spain

Interests: water and water systems; scattering processes; polymers; bio-polymers and nano-materials
Special Issues, Collections and Topics in MDPI journals