Themed collection MSDE Recent HOT Articles

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.

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.

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.

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.

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.

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

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

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

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.

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.

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.

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.

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

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

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

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.

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

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

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

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

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

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.

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.

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

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

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

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.

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.

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

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.

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

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.

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

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.

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

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

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.

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.

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.