Themed collection PCCP Perspectives

Combining calorimetry with hard and soft X-ray characterization elucidates bulk and surface phenomena responsible for capacity fade in LiNi_0.8Mn_0.1Co_0.1O₂ cathodes.

Covalent functionalization of the surface is crucial in 2D materials because of their atomic thinness, large surface-to-volume ratio, and uniform surface chemical potential.

Computational studies based on density functional theory calculations for investigating the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries.

Density functional theory calculations have shown great significance in improving the catalytic performance and design of CO₂RR and NRR electrocatalysts in recent years.

The study of reactions relevant to heterogeneous catalysis on metal clusters with full control over the number of constituent atoms and elemental composition can lead to a detailed insight into the interactions governing catalytic functionality.

For a system at equilibrium the phase space density is time invariant. We determine what distribution, if any, is preserved by various dynamics.

We summarise methodologies, challenges and opportunities for theoretical modelling to advance current understanding of electromagnetic bioeffects for biomedicine and industry.

While the layer-by-layer (LbL) assembly method has already reached a certain maturity, there is still plenty of room for expanding its usefulness for the fabrication of nanoarchitectonics-based materials and devices.

Principle of energy level detection by HET. The energy of hot carriers can be controlled by the voltage V_EB. When the energy surpass the barrier between base and collector (φ), hot carriers inject into the energy levels, respectively.

A new combination of coarse-grained modeling and finite element calculations enable rapid and accurate characterization of DNA transport through nanostructures of diverse geometries.

Palladium clusters enhance the hydrogen storage of nanoporous carbons.

Current status and outlook on the use and development of machine learning algorithms to predict reaction rate constants.

Photoelectron spectroscopy has evolved into a powerful tool for physical chemistry and molecular physics. Some recent examples are highlighted in this perspective.

We review different models for introducing electric polarization in force fields, with special focus on methods where polarization is modelled at the atomic charge level.

Technical issues which remain in CuInSe₂-based solar cells are reviewed. A study of single-crystalline Cu(In,Ga)Se₂ film devices, carrier recombination analysis, and effects of alkali-metal doping and silver-alloying are particularly focused on.

Global enhanced sampling techniques bias the potential energy surface of biomolecules to overcome high energy barriers. Thereby, they aim to capture extensive conformational ensembles at comparably low computational cost.

A general understanding of the methods for the surface modeling of photocatalytic materials in recent years.

Currently, exploring the operation of a molecular machine and optimizing its performance through computational simulations seems possible, while the de novo design of an original nanoarchitecture to achieve a particular task is still very challenging.

Attenuated total reflectance ultraviolet spectroscopy can facilitate access to ionic liquid/solid substrate interfaces in an electrochemical environment.

The fundamental physics of Nernst–Einstein's relation assumes that the electric force is in equilibrium with the viscous force, which is not necessarily compatible with the mechanical properties of a brittle inorganic solid electrolyte.

A correct kinetic analysis of HOR/HER requires steady-state polarization curves and also account for the impact of H coverage and mass transport.

The photophysical and photochemical mechanisms of unnatural bases and sunscreen molecules predicted by electronic structure calculations.

Schematic of the experimental set-up to collect the angle-resolved polarized Raman spectra unveiling the optically anisotropic properties in 2D materials.

The transport of charge carriers throughout an active conjugated polymer (CP) host, characterized by a heterogeneous morphology of locally varying degrees of order and disorder, profoundly influences the performance of CP-based electronic devices.

This perspective provides accounts on recent studies regarding the role of vibrations toward energy transfers in photosynthetic complexes. The latest developments in simulation techniques are also reviewed with an outlook to future directions.

Rotational action spectroscopy is an experimental method in which rotational spectra of molecules, typically in the microwave to sub-mm-wave domain of the electromagnetic spectrum (∼1–1000 GHz), are recorded by action spectroscopy.

This perspective article presents an overall summary from simple host–guest complexation to advanced supramolecular assemblies.

Contributions from competing relaxation pathways can be difficult to identify, but direct evidence for IVR in the dissociation of excited-state Ar···I₂(B, v') complexes was obtained using ion product velocity map imaging.

We review the past and present investigations on ZBBs, discuss the key problems and technical challenges, and propose perspectives for the future, with the focus on materials and chemistry.

High-resolution electron energy loss spectroscopy is a powerful tool to investigate surface excitations (vibrations of chemisorbed atoms and molecules, phonons, plasmons). Here, a perspective on the status and the future perspectives of HREELS is presented.

Graphene, due to its atomic layer structure, has the highest room temperature thermal conductivity k for all known materials and many excellent thermal properties.

Superfluid helium nanodroplets provide a unique environment for investigating the coupling of solvent to the rotation of embedded molecules.

The role of the intermolecular charge transfer state during ultrafast intersystem crossing in compact chromophores is revealed by spectroscopy and theoretical investigations.

Water confined by asymmetric hydrophobic/hydrophilic walls (left) and symmetric hydrophilic walls (right), and associated streaming velocity profiles in the steady-state after application of a rotating electric field.

The conversion of diffusive forms of energy (electrical and light) into short, compact chemical bonds by catalytic reactions regularly involves moving a carrier from an environment that favors delocalization to one that favors localization.

This Perspective discusses recent advances in constructing high fidelity diabatic potential energy matrices for nonadiabatic systems and the associated quantum dynamics.

Simple anthocyanins by themselves are unable to give significant colours in plants. In this work, the strategies used by nature to fix the flavylium cation and quinoidal base colours are investigated from the point of view of their physical chemistry.

Synchrotron-based X-ray spectroscopies have been key tools in the discovery, understanding, and development of battery materials. In this Perspective review, their state-of-the-art is highlighted, with special emphasis on future trends and needs.

Perspectives on advancing our understanding of two-dimensional materials using coherent anti-Stokes (CARS), stimulated (SRS) and tip-enhanced (TERS) Raman spectroscopy techniques.

Perovskite solar cells are the rising star of third-generation photovoltaic technology.

In this perspective, we propose digital-intellectual materials design as the fifth stage of materials design and present its overview of microporous polymers.

A thorough understanding of the structural relaxation associated to the H-bond dynamics in DESs will provide the necessary framework to interpret the emergence of bulk transport properties from their microscopic counterparts.

AlkB and TET are two members of the Fe and α-ketoglutarate dependent superfamily of enzymes. This perspective provides an overview of computational investigations that have been carried out to study selected members of these two families.

Non-ideal aqueous electrolyte solutions have been studied since the start of the application of thermodynamics to chemistry in the late 19th century.

This perspective highlights the significance of regulating Li₂S deposition and the related methods in improving the performance of lithium–sulfur batteries.

Microscopic origins of transcriptional bursting phenomena are discussed from the physical–chemical point of view.

Activity of the solvent is negligible in molten solvate electrolytes; this is the main origin of their peculiar characteristics, such as high thermal stability, wide electrochemical window, and unique ion transport.

This Perspective is intended to reveal and envisage how the introduction of machine learning techniques accelerates first-principle materials simulation and design for alkali and alkaline metal-ion batteries.

Our quantitative multi-scale perspective on the formation of the first C–C bond decouples the adsorption, desorption, reaction, and mobility of species and provides new insights that could guide rational catalyst design.

Due to their unique reversible polarization, 2D ferroelectrics are promising for nanodevice applications in ferroelectric field effect transistors, diodes and tunnel junctions.

The structures, plasmon-enhanced luminescence and mechanism of metal/fluorophore heterostructure composites, such as core–shell nanocrystals, multilayers, adhesion, islands, arrays, and composite optical glass, are reviewed in detail.

The research progress of metal magnetic Ni absorbing materials, a variety of carbon-based absorbing materials, and Ni–C composites are reviewed. The basic challenges and opportunities are prospected.

This Perspective provides a critical summary of the current state of the art in the synthesis and properties of polyheptazine single-layer carbon nitride (SLCN).

Terahertz vibrational spectroscopy has emerged as a powerful spectroscopic technique, providing valuable information regarding long-range interactions – and associated collective dynamics – occurring in solids.

The breakdown of the Stokes–Einstein relation in supercooled water can be quantitatively explained using the translational jump-diffusion approach.

Hole interactions are known by different names depending on their key atom (e.g. halogen, chalcogen, triel or hydrogen bonds), and the geometry of the interaction (σ, π, δ). Maybe we can make some order by analysing their molecular orbitals?

This Perspective reviews recent advances in ordered nanoparticle assemblies that are produced on selected substrates, akin to the atomic epitaxy.

This perspective review features, among others, the use of DFT, QSAR modeling, artificial neural network (ANN) modeling, molecular dynamics simulations and Monte Carlo simulations in modelling organic corrosion inhibitors. It is a compendium of studies on the subject.

Understanding the redox properties of tetrapyrroles requires deep insights into how structural/electronic alterations affect all four frontier molecular orbitals.

Details of electrodeposition and local chemical transformations of single nanostructures can be studied using surface plasmon resonance-enabled darkfield light scattering, photoluminescence, and electrogenerated chemiluminescence.

We present the computational progress on boron reducing agents affecting the catalytic reductions of carbonyl compounds and discuss their future opportunities.

Kinetics of triplet–triplet annihilation photon upconversion is organized from the basics for non-experts and experts. From self-consistent analyses of the tangled photophysical events, many important and useful relations are derived and summarized.

Hydroxy-based polyanionic cathode materials are reviewed for (post) Li-ion batteries with a special focus on the hydroxyphosphate, hydroxysulfate and jarosite classes of insertion host materials.

Representative methods of surface-selective phase-sensitive sum frequency generation spectroscopy are reviewed in terms of interferometer implementation for optical heterodyne detection.

A general “four-pillar strategy” (theory, simulation, machine learning and augemented reality/virtual reality) to integrate computational and experimental spectroscopy.

Modern multireference methods open up the possibility to treat complicated transition metal systems on a physically sound basis.

We shed light on the thermal and photo stability of all inorganic lead halide perovskite nanocrystals from the perspective of surface ligands and structure composition in order to promote their application from the laboratory to the market.

Protein–protein interactions are involved in the regulation and function of the majority of cellular processes.

Two views of the computed electrostatic potential on the 0.001 au surface of 2,4,6-trifluoro-1,3,5-triazine. Red is the most positive color range, while blue is the most negative.

The materials, devices and charge carrier dynamics of Cu-based thin-film solar cells are comprehensively reviewed to promote the understanding of photovoltaic design.