Themed collection Emerging Investigator Series

31 items
Open Access Minireview

Early detection of SARS-CoV-2 with functionalized gold and molecularly imprinted polymeric nanoparticles: a mini review

Numerous tests have been developed for early clinical detection of the novel coronavirus, COVID-19, including RT-PCR, rapid PCR, laminar flow tests, and large-scale decentralized screening of SARS-CoV-2 in a point-of-care format.

Graphical abstract: Early detection of SARS-CoV-2 with functionalized gold and molecularly imprinted polymeric nanoparticles: a mini review
From the themed collection: Emerging Investigator Series
Review Article

Recent advances and emerging opportunities in rapid thermal annealing (RTA) of polymers

A classic technique in semiconductors but new to polymers, rapid thermal annealing (RTA) offers numerous opportunities in polymer processing.

Graphical abstract: Recent advances and emerging opportunities in rapid thermal annealing (RTA) of polymers
From the themed collection: Emerging Investigator Series
Review Article

Recent advances in software tools for adsorption science and engineering

We provide overviews of recent developments in the software tools for both molecular and process simulations for adsorption science and engineering.

Graphical abstract: Recent advances in software tools for adsorption science and engineering
From the themed collection: Emerging Investigator Series
Review Article

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.

Graphical abstract: Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment
From the themed collection: Emerging Investigator Series
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

Electrochemically mediated deionization: a review

A review detailing existing electrode materials, cell architectures, and charge transfer mechanisms related to electrochemically driven desalination and selective element extraction in aqueous environments.

Graphical abstract: Electrochemically mediated deionization: a review
From the themed collection: Emerging Investigator Series
Communication

Water harvesting properties of a zwitterionic metal–organic framework

A nanoporous zwitterionic metal–organic framework is accessed for its atmospheric water harvesting properties due to its strong Lewis acidity and water stability. Findings show high cycling output and unique hydrochromic behavior.

Graphical abstract: Water harvesting properties of a zwitterionic metal–organic framework
From the themed collection: Emerging Investigator Series
Communication

Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation

Covalent “click” cross-linking of 6FDA-based membranes has been demonstrated via thiol-ene reaction. The membranes exhibit systematic changes in gas separation.

Graphical abstract: Tailoring 6FDA-based click cross-linked membranes: modular synthesis and tunable gas separation
From the themed collection: Emerging Investigator Series
Communication

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.

Graphical abstract: Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia
From the themed collection: Emerging Investigator Series
Communication

Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film

By aligning the pore orientation in the ZIF-8 thin film molecular transport diffusivity could be enhanced by 2-fold as compared to a mixed orientation ZIF-8 thin film.

Graphical abstract: Accessing accelerated molecular diffusion by nanopore alignment in a MOF thin film
From the themed collection: Emerging Investigator Series
Communication

Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity

Mitigating molecular transport limitations in thick sintered battery electrodes with electrolyte and microstructure design.

Graphical abstract: Improving high rate cycling limitations of thick sintered battery electrodes by mitigating molecular transport limitations through modifying electrode microstructure and electrolyte conductivity
From the themed collection: Emerging Investigator Series
Paper

Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups

The disparities in adsorption stem from surface charge polarization effects, which may originate from the bond-order-induced effect, serving as a driving force to promote additional deoxygenation activities.

Graphical abstract: Adsorption variations on the Ni(111) surface: electron density diversity from oxygen-containing functional groups
From the themed collection: Emerging Investigator Series
Paper

Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study

Amorphous polymers are considered promising materials for separation applications due to their excellent transport properties and low fabrication costs.

Graphical abstract: Evolution of free volume elements in amorphous polymers undergoing uniaxial deformation: a molecular dynamics simulations study
From the themed collection: Emerging Investigator Series
Paper

Rational design of antimicrobial peptides: an optimization approach

Discovery of new antimicrobial peptide sequences using a computer-aided inverse design framework.

Graphical abstract: Rational design of antimicrobial peptides: an optimization approach
From the themed collection: Emerging Investigator Series
Open Access Paper

Cation/anion-exchange mode switching chromatography utilizing pH-responsive mixed charge polymer-modified silica beads

An environmental pH-sensitive cation/anion-exchange mode switching chromatography system was developed by utilizing a pH-responsive mixed-charge polymer.

Graphical abstract: Cation/anion-exchange mode switching chromatography utilizing pH-responsive mixed charge polymer-modified silica beads
From the themed collection: Emerging Investigator Series
Paper

CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions

CO2-responsive amidine-modified ZIF-90-stabilized Pickering emulsions are developed and used as a micro-reactor to achieve the coupling of Knoevenagel condensation, product separation and catalyst recycling via alternate CO2 bubbling or removing.

Graphical abstract: CO2-switchable amidine-modified ZIF-90-stabilized Pickering emulsions for controllable Knoevenagel condensation reactions
From the themed collection: Emerging Investigator Series
Paper

Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories

We report the bio-inspired dry adhesive pads (BDAPs) with various shapes and contact areas optimized for various robot arm movements. Moreover, MWCNT/PDMS composite-based BDAP (c-BDAP) has shown superior heat resistance and electrical conductivity.

Graphical abstract: Bio-inspired dry adhesive pads using multi-walled carbon nanotube/polydimethylsiloxane composites for efficient wafer transfer robot arms in smart factories
From the themed collection: Emerging Investigator Series
Paper

Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes

Can we modulate active site flexibility to engineer broad range temperature activity in thermophilic enzymes?

Graphical abstract: Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes
From the themed collection: Emerging Investigator Series
Paper

Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles

In templated self-assembly, nanoparticles are slotted far from and ahead of the receding contact line.

Graphical abstract: Unraveling the impact of template geometry and confinement on template-assisted self-assembly of nanoparticles
From the themed collection: Emerging Investigator Series
Open Access Paper

Molecular insights into the hydration of zwitterionic polymers

Using density functional theory, our study unravels how the charge distribution and zwitterionic units affect hydration of polymers, paving the way for materials-by-design for anti-icing polymers via molecular engineering.

Graphical abstract: Molecular insights into the hydration of zwitterionic polymers
From the themed collection: Emerging Investigator Series
Open Access Paper

Network dynamics: a computational framework for the simulation of the glassy state

An out-of-equilibrium simulation method for tracking the time evolution of glassy systems (or any other systems that can be described by hopping dynamics over a network of discrete states) is presented.

Graphical abstract: Network dynamics: a computational framework for the simulation of the glassy state
From the themed collection: Emerging Investigator Series
Open Access Paper

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.

Graphical abstract: Functionalisation of conjugated macrocycles with type I and II concealed antiaromaticity via cross-coupling reactions
From the themed collection: Emerging Investigator Series
Paper

Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model

Electronic transport properties of semidilute conjugated polyelectrolytes are predicted using a quantum mechanical (QM) transport model parameterized using coarse grained (CG) morphologies derived from molecular dynamics simulations.

Graphical abstract: Electron and ion transport in semi-dilute conjugated polyelectrolytes: view from a coarse-grained tight binding model
From the themed collection: Emerging Investigator Series
Paper

Polyelectrolyte complex scaffoldings for photocrosslinked hydrogels

Self-assembled polyelectrolyte complex-based scaffoldings to address the limitations and enrich the microstructure and the mechanical properties of photocrosslinked hydrogels.

Graphical abstract: Polyelectrolyte complex scaffoldings for photocrosslinked hydrogels
From the themed collection: Emerging Investigator Series
Paper

Oxidative degradation of sequence-defined peptoid oligomers

Adaptable degradative responses to multiple biological stimuli are of great importance for biorecognition. Here, enzymatic and ROS degradability are tuned by monomer identity and sequence in a series of sequence-defined oligomers.

Graphical abstract: Oxidative degradation of sequence-defined peptoid oligomers
From the themed collection: Emerging Investigator Series
Paper

Molecular design of a series of gemini-type zwitterionic amphiphiles with various linker lengths: control of their self-organisation for developing gyroid nanostructured proton conductive membranes

We have developed our strategy to create gyroid nanostructured polymer membranes having a 3D continuous proton conduction pathway.

Graphical abstract: Molecular design of a series of gemini-type zwitterionic amphiphiles with various linker lengths: control of their self-organisation for developing gyroid nanostructured proton conductive membranes
From the themed collection: Emerging Investigator Series
Paper

Effects of nanoaggregation on isoindigo-based fluorophores for near-infrared bioimaging applications

This work provides fascinating insights into NIR fluorophore design and methods to effectively alter the photophysical and morphological properties of the nanoaggregates for bio-imaging purposes.

Graphical abstract: Effects of nanoaggregation on isoindigo-based fluorophores for near-infrared bioimaging applications
From the themed collection: Emerging Investigator Series
Paper

Featurization strategies for polymer sequence or composition design by machine learning

In this work, we present, evaluate, and analyze strategies for representing polymer chemistry to machine learning models for the advancement of data-driven sequence or composition design of macromolecules.

Graphical abstract: Featurization strategies for polymer sequence or composition design by machine learning
Paper

Heterogeneous protein co-assemblies with tunable functional domain stoichiometry

The distinct peptide strands of a heterotrimeric α-helical coiled-coil can be used as fusion tags to mediate heterogeneous co-assembly of proteins into supramolecular complexes with tunable subunit stoichiometry.

Graphical abstract: Heterogeneous protein co-assemblies with tunable functional domain stoichiometry
From the themed collection: Emerging Investigator Series
Paper

SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study

Computational study reveals that the N501Y mutation alters host recognition to human and cat ACE2 in diverged scenarios, which is attributed to the competition of favorable hydrophobic packing versus unfavorable steric hindrance.

Graphical abstract: SARS-CoV-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study
From the themed collection: Emerging Investigator Series
Paper

Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes

Kinetic analysis of alkylation of 1,3,5-trimethylbenzene with benzyl alcohol and accompanying secondary reactions provides insight into reaction–diffusion–deactivation of bulky polyaromatic moieties in hierarchical zeolites.

Graphical abstract: Alkylation of poly-substituted aromatics to probe effects of mesopores in hierarchical zeolites with differing frameworks and crystal sizes
From the themed collection: Emerging Investigator Series
31 items

About this collection

MSDE is pleased to present this growing web collection, showcasing the work being conducted by Emerging Investigators in all areas of molecular engineering across the globe. It highlights up-and-coming scientists in the early stages of their independent careers, who have been identified as having the potential to influence future directions in the field.
This collection will be updated when new Emerging Investigator Series papers are published – so keep checking this page and watch the collection grow.
More details about the Emerging Investigator Series can be found on the blog, including details on how to apply for consideration and more information about the corresponding authors featured in this collection.

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