Themed collection PCCP Emerging Investigators

Physical Chemistry Chemical Physics profiles contributors to the Emerging Investigators 2020 issue.

A mini-review of microfluidic technologies for the generation and manipulation of biomimetic nano-assemblies, including perspectives for future research directions.

Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.

Accelerated prediction of thermoelectric properties by a simple theoretical modelling.

Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).

A systematic review of enzyme based optical detection schemes for the detection and analysis of organophosphate pesticides has been presented.

In order to meet the ever-growing global energy demand for affordable and clean energy, it is essential to provide this energy by renewable resources and consider the eco-efficiency of the production and abundance of the utilised materials.

The fundamental aspects of quantum electrocatalysts are discussed together with the newly developed electrochemical kinetic isotope effect (EC-KIE) approach.

State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.

The development of the solid state and time-step VCD methods opened a new horizon to reveal the mechanism of chirality amplification from microscopic to supramolecular scales.

Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.

Herein, we present the first rotational study of the AlaAla dipeptide, brought into the gas phase by laser ablation.

The extent of salt induced aggregation of Thioflavin-T is not only dependent on the ionic strength of the medium but also critically depends on the nature of the counter-anions involved.

First-principles simulations unveil the interface electronic structures of MAPI/NiO and MAPI/CuGaO₂ heterojunctions in inverted perovskite solar cells.

Finite-field EOM-CCSDT: a highly accurate method for the theoretical prediction of excitation energies and electronic spectra in strong magnetic fields.

The RTP property of polymorphisms present the different emission derive from the same molecule embed in different intermolecular packings.

A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.

Isoleucinol, a potential precursor to the essential α-amino acid isoleucine, has been studied using microwave spectroscopy from 2–26 GHz, with the measurements between 18–26 GHz taking place on a newly designed spectrometer.

The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.

We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.

Schematic representation of the multipolar molecule surrounded by salt ions in a dielectric solvent medium.

In this paper, we develop a theory for describing the thermodynamics, configuration, and electrostatics of strongly-stretched, pH-responsive polyelectrolyte (PE) brushes in the presence of large salt concentrations.

The evolution of different confined precipitation patterns is determined by the ratio of the chemical and hydrodynamic time scales.

Wetting state transition regulated by surface roughness has increasing importance for its wide applications.

We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.

High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.

Quasi-elastic neutron spectroscopy reveals that model drug molecules diffuse faster in a supramolecular gel than in solution.

Electroreduction of CO₂ to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.

Synthesizing and understanding phase transition behavior of novel block copolymers is very crucial for fabricating next generation of smart materials with foreseeable applications.

Supramolecular interactions affect the nanostructure of composites based on halloysite nanotubes and differently charged biopolymers.

Performance improvement of large bandgap organic semiconductor transistors by surface-doping through a trap filling process.

Theory–experiment evidence of continuous hydrogen generation upon N–N splitting and NH₂ assisted dehydrogenation of N₂H₄ catalysed by metallic Ir(111) catalyst.