Themed collection MSDE Emerging Investigators 2020

Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the MSDE Emerging Investigators 2020 issue.

This review highlights the recent advances in bioinspired engineering of multifunctional carbon nanodots from natural precursors and their technological applications.

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.

Deposition of materials onto liquid substrates provides complexity due to surface tension, viscosity, and solubility effects.

Visible-to-UV TTA-based photon upconversion in aerated water is achieved for the first time by utilizing oxygen blocking ability of dense multicomponent supramolecular co-assemblies.

A redox-active dehydrobenzoannulene (DBA) monomer was used to construct an efficient porous polymer-based anode material for lithium ion batteries (LIBs).

In this work, crown ethers are shown to significantly improve the conductivity of nonaqueous polyelectrolyte solutions, enabling their use in a battery.

The diffusion of nine “nanocars” is studied on a Cu (110) surface using molecular simulations.

This work explores new techniques in molecular simulation which can be used to precisely determine and engineer elastic properties of liquid crystals for new applications.

Quantitative reporter systems are critical tools for engineering cells to synthesize proteins containing diverse chemical functionality.

Designing supramolecular hydrogels for complex translational applications requires the ability to engineer viscoelasticity and flow behaviour at the bulk scale as well as the network structure at the nano and micro scales.

Evolution has altered the free energy landscapes of protein kinases to introduce different regulatory switches and regulate their catalytic activity.

Highly pH sensitive polycation/MXene multilayers were assembled, and sensitivity was enhanced by varying the polycation.

In this work, a molecular-dynamics simulation study of the formation of ordered two-dimensional porous structures is presented.

We report on the use of temperature to actively control the microfluidic mixing, phase separation and flow patterns of partially miscible binary liquid mixtures.

A novel “turn on” fluorescent probe enabled analysis of the relative rates of intracellular disulfide and dipeptide bond cleavage.

Yeast surface display using multi target selections enables monitoring of specificity profiles for thousands of proteins in parallel.

AMINO uses techniques from information theory to generate new order parameters for molecular dyanmics simulations.

The temperature dependence of vibronic emission bands from fluorophore labels can be correlated with local polymer chemistry of block copolymers thin films for detecting order-to-disorder transitions.

The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.

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.

Non-invasive confocal Raman spectroscopy has been integrated into a highly controllable tri-segmented flow crystallisation environment to uncover the crystallisation pathway from nucleation to crystal growth of the polymorphic compound succinic acid.

Neutron images indicating redistribution of lithium during discharge at different rates for a battery containing thick sintered electrodes.

Linker flexibility is a key design parameter that can lead to crystalline materials or amorphous soft porous coordination polymers.

Peptide amphiphile micelles (PAMs) are a powerful platform technology for improving the delivery of therapeutic and prophylactic peptides.

A bifunctional catalyst design incorporating acid sites and DMSO-like polymers increases the selectivity for fructose dehydration to HMF.

Understanding how dipolar, non-centrosymmetric organic semiconductors self-assemble, nucleate, and crystallize is integral for designing new molecular solids with unique physical properties and light-matter interactions.

A novel methodology combining mathematical optimization with DFT calculations is developed to determine highly cohesive transition metal nanoclusters.

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.

The crystal structure of a cyclophane that exhibits a supercooled nematic phase and thermoresponsive luminescence was solved.

Efficient, high-yielding dendrimer synthesis is coupled with tunable high-affinity host macrocycles to enable modular drug carriers.

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

The crystallization behavior of pyrene mixed with polystyrene, poly(ethylene-alt-propylene) or poly(2-vinylpyridine) is investigated using the differential scanning calorimetry (DSC) technique to understand the effects of polymers on the crystallization of organic compounds.

First computational screening to unveil the chemistry and structure combinations for MOF materials that could make microtanks for methane storage possible.

Pyrolysis temperature is an important processing parameter that determines the physical and electrochemical properties of block copolymer-based porous carbon fibers.

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

An inducible protein assembly system is desirable for developing high-order biomolecular architectures with dynamic properties.

The substrate-conjugated polymer interaction strength serves as a unifying metric to gauge the effectiveness of dynamic templates in directing crystallization.