Themed collection MSDE Recent HOT Articles
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Twisted tetrathiafulvalene crystals
Crystal twisting introduces optical activity to organic semiconducting films of centrosymmetric tetrathiafulvalene.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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 hydrophobic–hydrophilic patches in triblock Janus nanoparticles.
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.
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.
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.
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.
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.
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.
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.
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.
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.