Themed collection MSDE Recent HOT Articles

32 items
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
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
Open Access Review Article

Nanomaterials for molecular signal amplification in electrochemical nucleic acid biosensing: recent advances and future prospects for point-of-care diagnostics

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

Graphical abstract: Nanomaterials for molecular signal amplification in electrochemical nucleic acid biosensing: recent advances and future prospects for point-of-care diagnostics
From the themed collection: MSDE Recent HOT Articles
Review Article

Macromolecular design strategies toward tailoring free volume in glassy polymers for high performance gas separation membranes

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

Graphical abstract: Macromolecular design strategies toward tailoring free volume in glassy polymers for high performance gas separation membranes
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

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

Increased binding of thiophene-based ligands to mercury(II) with water solubilizing functional groups

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.

Graphical abstract: Increased binding of thiophene-based ligands to mercury(ii) with water solubilizing functional groups
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
Open Access Paper

Nanoparticles shape-specific emergent behaviour on liquid crystal droplets

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

Graphical abstract: Nanoparticles shape-specific emergent behaviour on liquid crystal droplets
From the themed collection: MSDE Recent HOT Articles
Paper

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

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

Graphical abstract: Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors
From the themed collection: MSDE Recent HOT Articles
Paper

Charting the quantitative relationship between two-dimensional morphology parameters of polyamide membranes and synthesis conditions

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

Graphical abstract: Charting the quantitative relationship between two-dimensional morphology parameters of polyamide membranes and synthesis conditions
From the themed collection: MSDE Recent HOT Articles
Paper

Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics

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.

Graphical abstract: Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics
From the themed collection: MSDE Recent HOT Articles
Paper

Computational screening for nested organic cage complexes

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

Graphical abstract: Computational screening for nested organic cage complexes
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

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

Graphical abstract: Enumeration of de novo inorganic complexes for chemical discovery and machine learning
32 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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