Themed collection PCCP Reviews

This review summarises recent advances in the use of machine learning for predicting friction and wear in tribological systems, material discovery, lubricant design and composite formulation. Potential future applications and areas for further research are also discussed.

DFT studies in solution systems remain challenging, especially in determining dispersion correction and entropy correction, and this review addresses these issues.

The enthusiasm for research on liquid crystal random lasers (LCRLs) is driven by their unusual optical properties and promising potential for broad applications in manufacturing, communications, medicine and entertainment.

Recent advances in solid-state NMR techniques increasing the accessibility of nuclei with small magnetic moments are described along with their application to inorganic materials.

Molecular modeling can assist in understanding the transport and selective properties of thin-film nanocomposite membranes for reverse osmosis water desalination.

The mechanics-based design of lithium-ion batteries during the preparation stage and the cycling stage is reviewed. The general problems currently being faced are summarized, followed by the outlook of possible solutions.

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.

Two roads in the electric–dipole revolution in chiral measurements.

As of 2022, the protein structural effects induced by posttranslational modifications (PTMs) have been computationally studied for nearly 30 years. We review simulation of PTMs given past and present state-of-the-art modeling and analysis techniques.

Lithium (Li) metal is strongly considered to be the ultimate anode for next-generation high-energy-density rechargeable batteries. Carbon materials and their composites with excellent structure tunability and properties have shown great potential applications in Li metal anodes.

2D materials are promising SERS substrates. Seven feasible strategies to improve the SERS performance of 2D substrate materials are summarized. The prospect of future progress in SERS and possible challenges of 2D layered materials are put forwarded.

Eutectics grown from the melt by the μ-pulling method leads to efficient PEC devices with a control over the band-gap, structure and surface morphology.

In this perspective article, main trends of angle-resolved molecular photoelectron spectroscopy in the laboratory up to the molecular frame, in different regimes of light-matter interactions, are highlighted with emphasis on foundations and most recent applications.

The methodological advances made in recent years have significantly extended the range and dimensionality of noncovalently bound molecular complexes for which full-dimensional quantum calculations of their rovibrational states are feasible.

This review focused on the recent advances in precursor-derived ceramics integrated with two-dimensional materials. Their fabrication methods, structures and applications were discussed in detail and the perspectives in this field were presented.

We highlight four different concepts that can be used as a design principe to establish self-organization using chemical reactions as a driving force to sustain gradients: reaction–diffusion, reaction–convection, Marangoni flow and diffusiophoresis.

In this perspective, recent advances in DNA-mediated dynamic plasmonic nanostructures, including assembly approaches, actuation media, optical properties and bio-applications are reviewed, and the remaining challenges and perspectives are discussed.

In this review, we discuss the recent progress in developing geminal-based theories for challenging problems in quantum chemistry.

α-Cyanostilbene motif helps tuning the emission intensity and wavelength through intermolecular non-covalent interactions.

Biexcitons dominate the optical responses of lead halide perovskite nanocrystals and provide a unique way to control and improve the optical gain.

Conjugated phonon-hot carrier transport, energy-carrier thermal nonequilibrium, optical interference, and ET-Raman are analyzed for advanced Raman-based nanoscale thermal transport measurement.

A comprehensive perspective of the n → π* non-covalent interaction obtained using various experimental and theoretical approaches is presented.

Gold nanobipyramids (AuBPs) with narrow size distribution and high monodispersity possess more advantageous plasmonic properties and have been a promising template to fabricate anisotropic multi-metallic nanostructures.

Synchrotron VUV photoionization molecular-beam mass spectrometry provides advantageous capabilities in probing key intermediates in combustion and catalysis reactions.

Advanced electron density-based descriptors for obtaining chemical information are addressed. Three of the most important sources for obtaining them are discussed: quantum mechanical calculations, machine learning and X-ray diffraction experiments.

Representation of innovative and/or sustainable choices for PSC schemes: perovskites with simple stoichiometry, including all-inorganic single-cation perovskites for mass preservation; physical vapour methods for perovskite deposition at zero waste and for high production throughput; HTL-free architectures for low-cost devices and recyclability.

This article presents a bibliographic compilation of experimental and theoretical work on Cd, Hg, and Pb, and analyzes in detail the bonding of M²⁺ and CH₃M⁺ (M = Zn, Cd, Hg, Pb) with urea and thiourea as suitable models for larger biochemical bases.

Differential Dynamic Microscopy (DDM) is a relatively new technique which measures the dynamics of suspended particles using a dynamic light scattering formalism.

This article links fundamental mechanisms and macroscopic properties and provides guiding principles for performance optimization to achieve a rational balance between the stability and other critical properties of aqueous electrolytes.

This article provides atomistic insight into the dynamic microsolvation processes occurring in differential mobility spectrometry (DMS), which can be used to (1) reproduce an ion's DMS behaviour, and (2) predict an ion's condensed-phase properties.

Recent developments and future scope in solution-assisted synthesis of transition metal chalcogenides are reviewed from both fundamental and applied aspects in photo-electrocatalytic hydrogen evolution.

In this perspective, we discuss the current state of the art of time-resolved photoelectron spectroscopy to probe nonadiabatic dynamics, including ab initio approaches for its simulation and new experimental efforts.

Onset, decay, and control of ultrafast quantum coherence in many-electron systems is in the focus of interest of attosecond physics. We discuss electronic and nuclear dynamics affecting it, and outline directions for future study.

This perspective summarizes various characterization techniques that have been employed to probe interfacial charge transfer processes involved in photocatalysis, which can be used to distinguish type II and direct Z-scheme charge transfer mechanism.

Velocity correlated cluster emission (VCCE) effect: all large clusters emitted from a given target following a fullerene ion impact move with nearly the same velocity. A hot moving precursor is proposed as the source of the outgoing clusters.

Mixed ionic-electronic conduction is a critical feature in a wide range of emerging electrochemical devices based on conjugated polymers exploiting transport, coupling, and charge carrier concentration modulation of both electronic and ionic charges.

The remarkable attributes of MXene-MIP nanocomposite-based electrochemical sensors (MXMIECs) exhibit outstanding advantages that will pave the way for futuristic developments in diagnostic platforms for electrochemical sensing.

The efficiency of a 2D photocatalyst is largely dependent on the excited state charge carrier behavior at short time scale, which can be accessed and used for the betterment of the photocatalyst via only transient absorption spectroscopy.

Metal–support interactions can be utilized as a powerful tool to improve the activity of supported metal catalysts for CO-PROX reactions.

This perspective demonstrates the novelty of the understanding, fabrication, notification and outlook of the free-standing cathodic interlayer in Li-S batteries.

Paramagnetic NMR observables provide accurate long-range structural information and act as a loupe on the metal coordination site.

Single-atom site catalysts (SASCs) are characterized with atomically dispersed isolated metal active sites and theoretically 100% metal dispersion.

Many experiments that utilize beams of incident atoms colliding with surfaces as a probe of surface properties are carried out at large energies, high temperatures and with large mass atoms.

We review models for the lattice effects in quantum dynamics calculations on surface scattering, which is important to modeling heterogeneous catalysis for achieving an interpretation of experimental measurements.

Perovskite solar cells have reached impressively high efficiencies in a short period of time; however, the optoelectronic properties of halide perovskites are very complex due to the coupled ionic–electronic dynamics.

In this article, we review the theoretical methods used to simulate and analyze grazing-incidence fast atom and molecule diffraction, focusing on their weaknesses and strengths, as well as the theoretical challenges that still need to be addressed.

As a new member in the family of chiroptical methods to study chiral molecules, the ROA-CPL detection scheme requires much lower concentrations of the analyte. Lanthanides act as sensitizers, and no antenna ligands (UV-chromophores) are needed.

This article presents a recap of the fundamental concepts and relations of KIE, EIE and AIE, and a concise review on the selected applications of isotope effects throughout heterogeneous catalysis.

Dipolar spin–spin coupling constants, when combined with rotational constants, guarantee an improved structural determination.

Anharmonic effects are important in adsorbed molecules even as harmonic calculations continue to dominate computed vibrational spectra in applications. We consider perspectives of application of anharmonic methods to adsorbed molecules.

Time-dependent density functional theory provides a sufficiently accurate framework to study X-ray spectroscopies.

Nanoheaters: FCC solid spherical nanocrystal assemblies either dispersed in solution or internalized in tumor cells.

Green's function approaches facilitate efficient and accurate calculations of X-ray spectra that include key many-body effects.

This perspective article reviews specific challenges associated with photoemission spectroscopy of bulk liquid water, aqueous solutions, water droplets and water clusters.

Deep eutectic solvents (DESs) have emerged as a new class of green, designer and biocompatible solvents, an alternative to conventional organic solvents and ionic liquids (ILs) which are comparatively toxic and non-biodegradable.

An overview of the OCEAN code for calculating near-edge X-ray spectroscopy, including X-ray absorption and resonant inelastic X-ray scattering, using the Bethe-Salpeter equation approach.

Objections are raised against the straight-line behavior of the energy for fractional electron number and its basis in thermodynamical (grand canonical ensemble) considerations. It is not “the exact DFT for noninteger electron systems”.

This perspective reviews the historical explanations for specific ion effects, and explores the frontiers of the field before summarising its challenges and opportunities.

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.

Free-base porphyrins on TiO₂(110) anchor to O_br rows, where they capture diluted hydrogen underneath and favour outdiffusion of Ti interstitials by self-metalation; Ti metalated species may also capture oxygen from hydroxyl adsorbates on Ti_5f rows.

We address the long-standing controversy as to the physical origin of covalent bonding, whether it involves a lowering of the potential energy or a lowering of the kinetic energy.

The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched.

Lanthanide-based nanomaterials display upconversion luminescence, photothermal properties and Lewis acid catalytic activity that are used to drive chemical and polymerization reactions.

A tabletop pulsed laser can launch a hypervelocity flyer plate to create high temperatures and pressures in a nanosecond in an array of solid or liquid samples.

Computational modelling complements experimental biochemical studies on DNA adduct mutagenicity by providing structural insights for a diverse set of lesions resulting from tobacco products.

This perspective article reviews experimental and theoretical works where rare gas clusters and helium nanodroplets are used as a nanoreactor to investigate chemical dynamics in a solvent environment.

Small-molecule materials showing ambipolar transistor properties are reviewed.

Construction of nanoscale electronic devices with novel functionalities based on low-dimensional structures, such as single molecules and two-dimensional (2D) materials, has been reviewed.

Neutron reflection measures the surface composition of mixtures and quantifies their interactions. The illustration shows the behaviour of an ionic-zwitterion surfactant mixture and a possible configuration of the molecules at the surface.

Highly reproducible synthesis, ultrafast dynamics and ultrasensitive single particle spectroscopy of extremely robust (structural and optical) Core/Alloy Shell QDs have been described in a detailed manner.