Themed collection MSDE Recent HOT Articles

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 account reviews the major amplification strategies utilizing nanomaterials in electrochemical biosensing for robust and sensitive molecular diagnostics.

This review highlights recently reported novel macromolecular design strategies providing tailorable free volume for high performance gas separation 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.

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.

Ratiometric absorption and emission response to mercury(II) is observed for pyridyl-thiophene ligands with water-solubilizing groups that increase binding affinity and demonstrate thiophene–metal interactions.

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.

Nanoparticles self-assembly on liquid crystal nano-droplets is investigated as a function of size, shape and chemical functionality.

Molecular dynamics simulations predict the effect of analyte transport on the activation time of chemoresponsive liquid crystal sensors to improve sensor selectivity.

We integrate TEM imaging with quantitative morphometry to study polyamide membranes synthesized with monomer concentrations systematically varied, to determine synthesis–morphology correlations.

We have developed a simple adsorbent screening tool including process economics to evaluate adsorbents for post-combustion capture. 22 MOFs were evaluated for four difference scenarios, UTSA-16 performs inline with the benchmark zeolite 13X.

Computational simulations were used to screen 8712 combinations of porous organic cages for energetically favourable nested cage complexes.

Enumerated, de novo transition metal complexes have unique spin state properties and accelerate machine learning model training.