Themed collection MSDE Recent HOT Articles

39 items
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

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: MSDE Recent HOT Articles
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: MSDE Recent HOT Articles
Review Article

Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks

Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.

Graphical abstract: Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
From the themed collection: MSDE Recent HOT Articles
Review Article

Controlling the optical properties of boron subphthalocyanines and their analogues

This review summarizes how optical properties of cone-shaped subphthalocyanine chromophores can be tuned by substituents at axial and peripheral positions.

Graphical abstract: Controlling the optical properties of boron subphthalocyanines and their analogues
From the themed collection: MSDE Recent HOT Articles
Review Article

Visual self-assembly and stimuli-responsive materials based on recent phosphorescent platinum(II) complexes

Organoplatinum(II) complexes with various π-conjugated ligands exhibit intriguing luminescent properties and they are a promising candidate to construct smart luminescent materials in optical devices, chemical sensors, and bio-imaging.

Graphical abstract: Visual self-assembly and stimuli-responsive materials based on recent phosphorescent platinum(ii) complexes
From the themed collection: MSDE Recent HOT Articles
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: MSDE Recent HOT Articles
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
Communication

Synthesis, self-assembly, and air-stable radical anions of unconventional 6,7-bis-nitrated N-annulated perylene diimides

Unusual 6,7-bis-nitrated N-annulated perylene diimides are reported which have stabilized frontier molecular orbitals. The highly stabilized LUMO enables the generation of air-stable radical anions.

Graphical abstract: Synthesis, self-assembly, and air-stable radical anions of unconventional 6,7-bis-nitrated N-annulated perylene diimides
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

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

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
Paper

Quantitative prediction of charge regulation in oligopeptides

Charge regulation in the peptide Glu5–His5 as a model weak ampholyte: simulations predict deviations from the ideal ionization of free aminoacids, in quantitative agreement with experiments.

Graphical abstract: Quantitative prediction of charge regulation in oligopeptides
From the themed collection: MSDE Recent HOT Articles
Paper

Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change

A rotating slit pore motif yields a non-porous to porous structural transition without a change in unit cell volume.

Graphical abstract: Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change
From the themed collection: MSDE Recent HOT Articles
Paper

Recrystallization upon solvent vapor annealing and impact of polymer crystallinity on hole transport in poly(3-hexylthiophene):small molecule blends

This work demonstrates an impact of molecular architecture of aromatic diimides on crystal morphology and hole mobility in their blends with P3HT. The effect of solvent-vapor annealing on recrystallization of the blends is discussed in detail.

Graphical abstract: Recrystallization upon solvent vapor annealing and impact of polymer crystallinity on hole transport in poly(3-hexylthiophene):small molecule blends
From the themed collection: MSDE Recent HOT Articles
Paper

Data centric nanocomposites design via mixed-variable Bayesian optimization

Integrating experimental data with computational methods enables multicriteria design of nanocomposites using quantitative and qualitative design variables.

Graphical abstract: Data centric nanocomposites design via mixed-variable Bayesian optimization
From the themed collection: MSDE Recent HOT Articles
Paper

A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance

The importance of surface roughness on wettability is vital in developing novel techniques and materials for fabrication of self-cleaning coatings.

Graphical abstract: A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance
From the themed collection: MSDE Recent HOT Articles
Paper

Mining structure–property relationships in polymer nanocomposites using data driven finite element analysis and multi-task convolutional neural networks

In this paper, a data driven and deep learning approach for modeling structure–property relationship of polymer nanocomposites is demonstrated. This method is applicable to understand other material mechanisms and guide the design of material with targeted performance.

Graphical abstract: Mining structure–property relationships in polymer nanocomposites using data driven finite element analysis and multi-task convolutional neural networks
From the themed collection: MSDE Recent HOT Articles
Paper

Competitive hydrogen bonding in supramolecular polymerizations of tribenzylbenzene-1,3,5-tricarboxamides

By combining experiments and molecular modelling we elucidate the role of competitive hydrogen bonding on the supramolecular behavior of tris(alkoxybenzyl)benzene-1,3,5-tricarboxamides.

Graphical abstract: Competitive hydrogen bonding in supramolecular polymerizations of tribenzylbenzene-1,3,5-tricarboxamides
From the themed collection: MSDE Recent HOT Articles
Paper

Dendritic growth in a two-dimensional smectic E freely suspended film

The dendritic growth is observed in a freely suspended film of the SmE LC phase, following universal growth law of the L(t) ∼ tn, here n is ∼0.66.

Graphical abstract: Dendritic growth in a two-dimensional smectic E freely suspended film
From the themed collection: MSDE Recent HOT Articles
39 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.

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