Themed collection MSDE Recent HOT Articles

51 items
Minireview

MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules

The versatility of metal–organic frameworks (MOF) towards hydrolysis of a range of biological molecules is explored in detail to underline specific challenges and exciting possibilities of developing MOFs as nanozymes.

Graphical abstract: MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules
From the themed collection: MSDE Recent HOT Articles
Minireview

Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors

This review summarized the fundamentals and recent developments of organic semiconductor morphology dependent organic-transistor-based chemical sensors, which also gives corresponding strategies toward high-performance device construction.

Graphical abstract: Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors
From the themed collection: MSDE Recent HOT Articles
Minireview

Organic molecular and polymeric electrets toward soft electronics

Flexible/stretchable electrets based on organic molecules and polymers, in particular, highly deformable liquid electrets are a promising candidate for future implantable/wearable soft electronics.

Graphical abstract: Organic molecular and polymeric electrets toward soft electronics
From the themed collection: MSDE Recent HOT Articles
Minireview

Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering

Ion beam engineering of surfaces is a promising way to tailor the surface properties. It provides control over depth and concentration of nanoparticles for SERS applications.

Graphical abstract: Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering
From the themed collection: MSDE Recent HOT Articles
Minireview

Molecular packing and film morphology control in organic electrochemical transistors

Ion/charge transport in OECTs is sensitive to molecular packing and film morphology. This review summarizes recent progress on controlling and understanding the molecular packing and film morphology in OECTs.

Graphical abstract: Molecular packing and film morphology control in organic electrochemical transistors
From the themed collection: MSDE Recent HOT Articles
Review Article

Computational aspects to design iridium complexes as emitters for OLEDs

Depiction of red, green and blue emitters along with energy level diagram.

Graphical abstract: Computational aspects to design iridium complexes as emitters for OLEDs
From the themed collection: MSDE Recent HOT Articles
Review Article

Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment

Graphene and its derivatives are used as metal-free photocatalysts because of their fascinating optoelectronic properties which can further be improved by chemical doping for advanced functional applications in the field of energy and environment.

Graphical abstract: Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment
From the themed collection: Emerging Investigator Series
Review Article

Click-functionalized hydrogel design for mechanobiology investigations

This review article covers the use of click chemistries toward the design of dynamic and instructive hydrogels for understanding cell mechanobiology.

Graphical abstract: Click-functionalized hydrogel design for mechanobiology investigations
From the themed collection: Emerging Investigator Series
Communication

Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia

This study presents a concept that focuses on the structure design of preceramic resin precursors by the sol–gel method for fabricating carbon–ceramic molecular sieving membranes.

Graphical abstract: Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia
From the themed collection: Emerging Investigator Series
Communication

Shape factors in the binding of soft fluorescent nanoshuttles with target receptors

We predicted the binding of fluorescent nanoparticles with a target receptor through free-energy and ECD spectra simulations. In a stable binding complex, the ECD spectra of the binding monomer and the receptor binding pocket turn out to be superimposable.

Graphical abstract: Shape factors in the binding of soft fluorescent nanoshuttles with target receptors
From the themed collection: MSDE Recent HOT Articles
Paper

Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach

The regulation of the polymerization process of moleculars from liquid to solid is crucial for the ultimate mechanical properties of composite materials.

Graphical abstract: Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach
From the themed collection: MSDE Recent HOT Articles
Paper

Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores

A new class of fluorophores based on a twisted tetraazaperylene core has been employed in the fabrication of emissive organic 3D microstructures using two-photon laser printing.

Graphical abstract: Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?

Understanding how sequence modification, self-assembly, stereochemistry and affinity for zinc ions contribute to catalytic function of histidine-rich metal-dependent peptides.

Graphical abstract: Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?
From the themed collection: MSDE Recent HOT Articles
Paper

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage.

Graphical abstract: Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors
Paper

Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis

This work demonstrates a rational precursor design concept for simple and scalable synthesis of ordered mesoporous carbon materials.

Graphical abstract: Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis
From the themed collection: MSDE Recent HOT Articles
Paper

Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system

Experimental and computational study of the mechanism of conversion, via pyrolysis, of pV4D4 films into silica ceramics and of the impact of preparation conditions on their final structure.

Graphical abstract: Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system
From the themed collection: MSDE Recent HOT Articles
Paper

Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence

A new representation for intrinsically disordered protein sequences is developed for usage in both classical and deep learning machine learning models.

Graphical abstract: Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers

Enabling the photochemical redox process of organic chromophores in water.

Graphical abstract: Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions

Halogenated paracyclophanetetraenes (PCTs) for the integration of the PCT motif into larger conjugated molecules by cross-coupling reactions are introduced.

Graphical abstract: Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions
From the themed collection: Emerging Investigator Series
Open Access Paper

Mixing ligands to enhance gas uptake in polyMOFs

PolyMOFs prepared from mixtures of multivalent polymer linkers and free linkers display tunable surface areas and improved CO2 uptake compared to native MOF-5 and polyMOF-5.

Graphical abstract: Mixing ligands to enhance gas uptake in polyMOFs
From the themed collection: MSDE Recent HOT Articles
Paper

Effects of MOF linker rotation and functionalization on methane uptake and diffusion

Neglecting linker rotation in molecular simulations of methane in UiO-66 can have a significant impact on methane diffusion and moderate impact on methane uptake.

Graphical abstract: Effects of MOF linker rotation and functionalization on methane uptake and diffusion
From the themed collection: MSDE Recent HOT Articles
Paper

Charge transport and antiferromagnetic ordering in nitroxide radical crystals

Radical-based molecules are employed as functional materials in organic electronic devices.

Graphical abstract: Charge transport and antiferromagnetic ordering in nitroxide radical crystals
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor

The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms.

Graphical abstract: Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Current rectification by nanoparticles in bipolar nanopores

Charged nanoparticles can significantly increase rectification in bipolar nanopores but this effect is largely dependent on the pore's geometry, its charge distribution, and the sign of the nanoparticles' charge.

Graphical abstract: Current rectification by nanoparticles in bipolar nanopores
From the themed collection: MSDE Recent HOT Articles
Paper

Molecular engineering of fluoroether electrolytes for lithium metal batteries

A critical balance between high solvent self-diffusivity in short-chain solvents and low solvation free energy in long-chain solvents leads to an optimal solvent size for achieving high ionic conductivity for fluoroether solvents.

Graphical abstract: Molecular engineering of fluoroether electrolytes for lithium metal batteries
From the themed collection: MSDE Recent HOT Articles
Paper

Side chain effect on the electrochemical and optical properties of thieno[3,4-c]pyrrole-4,6-dione based donor–acceptor donor type monomers and polymers

In organic π-conjugated materials, side chains play important roles that impact far beyond solubility.

Graphical abstract: Side chain effect on the electrochemical and optical properties of thieno[3,4-c]pyrrole-4,6-dione based donor–acceptor donor type monomers and polymers
From the themed collection: MSDE Recent HOT Articles
Paper

Computational design of self-assembling peptide chassis materials for synthetic cells

High-throughput screening based on molecular simulation, machine learning and black-box optimization identifies promising candidates for forming self-assembled peptide vesicles.

Graphical abstract: Computational design of self-assembling peptide chassis materials for synthetic cells
From the themed collection: MSDE Recent HOT Articles
Paper

Single junction binary and ternary polymer solar cells-based D–A structured copolymer with low lying HOMO energy level and two nonfullerene acceptors

The power conversion efficiency of the ternary PSCs (16.32%) is higher than that for binary counterparts, i.e., 13.16% and 12.62% for P(DTB-BDD):DBTBT-IC and P(DTB-BDD):Y6, respectively.

Graphical abstract: Single junction binary and ternary polymer solar cells-based D–A structured copolymer with low lying HOMO energy level and two nonfullerene acceptors
From the themed collection: MSDE Recent HOT Articles
Paper

The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes

A method for the effective calculation of transmission probabilities for processes of molecular sieving is presented and tested against Eyring theory by comparison to Molecular Dynamics simulations.

Graphical abstract: The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes
From the themed collection: MSDE Recent HOT Articles
Paper

In silico active learning for small molecule properties

Machine learning (ML) has emerged as a promising technology to accelerate materials discovery.

Graphical abstract: In silico active learning for small molecule properties
From the themed collection: MSDE Recent HOT Articles
Paper

Understanding and design of non-conservative optical matter systems using Markov state models

Non-conservative and permutationally-invariant Markov state models inform understanding and control of self-assembling optical matter systems.

Graphical abstract: Understanding and design of non-conservative optical matter systems using Markov state models
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Through-space hopping transport in an iodine-doped perylene-based metal–organic framework

We report the electrical conductivity enhancement of a perylene-based MOF upon partial ligand oxidation. The conductivity enhancement is rationalised by quantum-chemical calculations, supporting a through-space hopping transport.

Graphical abstract: Through-space hopping transport in an iodine-doped perylene-based metal–organic framework
From the themed collection: MSDE Recent HOT Articles
Paper

Application of transfer learning to predict diffusion properties in metal–organic frameworks

The knowledge leveraged from adsorption property can be used to induce enhancements in the prediction of diffusion property within metal–organic frameworks.

Graphical abstract: Application of transfer learning to predict diffusion properties in metal–organic frameworks
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate

We show how the tribofilm growth rate of zinc dialkyldithiophosphate (ZDDP) changes for different alkyl substitutents under carefully controlled temperature and stress conditions.

Graphical abstract: Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate
From the themed collection: MSDE Recent HOT Articles
Paper

Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations

Segregation reduces the chemical diversity but increases the number of catalytically active sites of the dominant element at the surface.

Graphical abstract: Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links

Movable cross-network elastomer with knitting polymers (KP elastomer) were obtained by bulk polymerization of main chain monomers in presence of host polymer. The two design strategies successfully improve the toughness and stiffness of the KP elastomers.

Graphical abstract: Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links
From the themed collection: MSDE Recent HOT Articles
Paper

Twisted tetrathiafulvalene crystals

Crystal twisting introduces optical activity to organic semiconducting films of centrosymmetric tetrathiafulvalene.

Graphical abstract: Twisted tetrathiafulvalene crystals
From the themed collection: MSDE Recent HOT Articles
Paper

Computational discovery of high charge mobility self-assembling π-conjugated peptides

Molecular dynamics simulation, electronic structure calculations, and charge mobility theory identify high charge mobility self-assembling π-conjugated peptides.

Graphical abstract: Computational discovery of high charge mobility self-assembling π-conjugated peptides
From the themed collection: MSDE Recent HOT Articles
Paper

Identification of novel candidates for inhibition of LasR, a quorum-sensing receptor of multidrug resistant Pseudomonas aeruginosa, through a specialized multi-level in silico approach

The emergence of multi-drug resistant bacteria in the past decades has become one of the major public health issues of our time.

Graphical abstract: Identification of novel candidates for inhibition of LasR, a quorum-sensing receptor of multidrug resistant Pseudomonas aeruginosa, through a specialized multi-level in silico approach
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design

A strategy is proposed for the non-covalent functionalization of carbon nanotubes based on biomimicry of the cytoskeletal protein, microtubule.

Graphical abstract: Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
From the themed collection: MSDE Recent HOT Articles
Paper

Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices

Coarse-grained molecular modeling and active learning enable the design of polarizable nanoparticles capable of triggered assembly and disassembly.

Graphical abstract: Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization

Antimicrobial foldamers reduce the antibiotic resistance in multi-drug resistant Gram-negative bacteria. They hyperpolarize the membrane at low concentrations by acting as selective ionophores, enhancing the GHK-potential across the membrane.

Graphical abstract: Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization
From the themed collection: MSDE Recent HOT Articles
Paper

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

Graphical abstract: Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification
From the themed collection: MSDE Recent HOT Articles
Paper

Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates

Monomer sequences in statistical (co)polyelectrolytes can be used to tune complex coacervation, including density and structure of the polymer-rich phase.

Graphical abstract: Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates
From the themed collection: MSDE Recent HOT Articles
Paper

Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study

The proposed catalysts (Pd/dCNC) effectively provide excellent activity and selectivity for FA dehydrogenation into H2.

Graphical abstract: Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study
From the themed collection: MSDE Recent HOT Articles
Paper

Surface forces and stratification in foam films formed with bile salts

We report the discovery and characterization of stratification in freely draining ultrathin, micellar foam films formed with bile salt solutions.

Graphical abstract: Surface forces and stratification in foam films formed with bile salts
From the themed collection: MSDE Recent HOT Articles
Paper

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative.

Graphical abstract: Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism

The use of naturally occuring polyphenols as hydrogen bond donors in supramolecular liquid crystals was investigated using alkylated azopyridines or stilbazoles as hydrogen bond acceptors.

Graphical abstract: Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells

We report the synthesis and DSSCs of oligothiophenes with two anchoring groups that can adopt V- and U-shape conformations.

Graphical abstract: Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Designing bioinspired green nanosilicas using statistical and machine learning approaches

This is a first comparison of the sequential design of experiments strategy and global sensitivity analysis for nanomaterials, thus enabling sustainable product and process design in future.

Graphical abstract: Designing bioinspired green nanosilicas using statistical and machine learning approaches
From the themed collection: MSDE Recent HOT Articles
Paper

Manipulating the interactions between the lipid bilayer and triblock Janus nanoparticles: insight from dissipative particle dynamics

The interplay between triblock Janus nanoparticles and the lipid bilayer can be controlled by regulating the arrangement of hydrophobichydrophilic patches in triblock Janus nanoparticles.

Graphical abstract: Manipulating the interactions between the lipid bilayer and triblock Janus nanoparticles: insight from dissipative particle dynamics
From the themed collection: MSDE Recent HOT Articles
51 items

About this collection

Welcome to our online rolling collection of the hottest work published in MSDE. Here we feature recent MSDE articles highlighted as HOT by the handling editor or our referees.

Congratulations to all the authors whose articles are featured.

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