Themed collection MSDE Recent HOT Articles
MOF catalysis meets biochemistry: molecular insights from the hydrolytic activity of MOFs towards biomolecules
The versatility of metal–organic frameworks (MOF) towards hydrolysis of a range of biological molecules is explored in detail to underline specific challenges and exciting possibilities of developing MOFs as nanozymes.
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.
Computational aspects to design iridium complexes as emitters for OLEDs
Depiction of red, green and blue emitters along with energy level diagram.
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.
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.
Dynamic monitoring of epoxy reactions and modulus evaluation by a multispectral approach
The regulation of the polymerization process of moleculars from liquid to solid is crucial for the ultimate mechanical properties of composite materials.
Two-photon microprinting of 3D emissive structures using tetraazaperylene-derived fluorophores
A new class of fluorophores based on a twisted tetraazaperylene core has been employed in the fabrication of emissive organic 3D microstructures using two-photon laser printing.
Factors influencing the catalytic activity of metal-dependent histidine-rich peptides: sequence, conformation, stereochemistry, self-assembly or their interplay?
Understanding how sequence modification, self-assembly, stereochemistry and affinity for zinc ions contribute to catalytic function of histidine-rich metal-dependent peptides.
Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors
Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage.
Precursor design for efficient synthesis of large-pore, sulfur-doped ordered mesoporous carbon through direct pyrolysis
This work demonstrates a rational precursor design concept for simple and scalable synthesis of ordered mesoporous carbon materials.
Time-resolved operando analysis of the pyrolysis of a PECVD-deposited siloxane polymer using a combined DRIFTS–MS system
Experimental and computational study of the mechanism of conversion, via pyrolysis, of pV4D4 films into silica ceramics and of the impact of preparation conditions on their final structure.
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence
A new representation for intrinsically disordered protein sequences is developed for usage in both classical and deep learning machine learning models.
Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers
Enabling the photochemical redox process of organic chromophores in water.
Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions
Halogenated paracyclophanetetraenes (PCTs) for the integration of the PCT motif into larger conjugated molecules by cross-coupling reactions are introduced.
Mixing ligands to enhance gas uptake in polyMOFs
PolyMOFs prepared from mixtures of multivalent polymer linkers and free linkers display tunable surface areas and improved CO2 uptake compared to native MOF-5 and polyMOF-5.
Effects of MOF linker rotation and functionalization on methane uptake and diffusion
Neglecting linker rotation in molecular simulations of methane in UiO-66 can have a significant impact on methane diffusion and moderate impact on methane uptake.
Charge transport and antiferromagnetic ordering in nitroxide radical crystals
Radical-based molecules are employed as functional materials in organic electronic devices.
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms.
Current rectification by nanoparticles in bipolar nanopores
Charged nanoparticles can significantly increase rectification in bipolar nanopores but this effect is largely dependent on the pore's geometry, its charge distribution, and the sign of the nanoparticles' charge.
Molecular engineering of fluoroether electrolytes for lithium metal batteries
A critical balance between high solvent self-diffusivity in short-chain solvents and low solvation free energy in long-chain solvents leads to an optimal solvent size for achieving high ionic conductivity for fluoroether solvents.
Side chain effect on the electrochemical and optical properties of thieno[3,4-c]pyrrole-4,6-dione based donor–acceptor donor type monomers and polymers
In organic π-conjugated materials, side chains play important roles that impact far beyond solubility.
Computational design of self-assembling peptide chassis materials for synthetic cells
High-throughput screening based on molecular simulation, machine learning and black-box optimization identifies promising candidates for forming self-assembled peptide vesicles.
Single junction binary and ternary polymer solar cells-based D–A structured copolymer with low lying HOMO energy level and two nonfullerene acceptors
The power conversion efficiency of the ternary PSCs (16.32%) is higher than that for binary counterparts, i.e., 13.16% and 12.62% for P(DTB-BDD):DBTBT-IC and P(DTB-BDD):Y6, respectively.
The ridge integration method and its application to molecular sieving, demonstrated for gas purification via graphdiyne membranes
A method for the effective calculation of transmission probabilities for processes of molecular sieving is presented and tested against Eyring theory by comparison to Molecular Dynamics simulations.
In silico active learning for small molecule properties
Machine learning (ML) has emerged as a promising technology to accelerate materials discovery.
Understanding and design of non-conservative optical matter systems using Markov state models
Non-conservative and permutationally-invariant Markov state models inform understanding and control of self-assembling optical matter systems.
Through-space hopping transport in an iodine-doped perylene-based metal–organic framework
We report the electrical conductivity enhancement of a perylene-based MOF upon partial ligand oxidation. The conductivity enhancement is rationalised by quantum-chemical calculations, supporting a through-space hopping transport.
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.
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.