Themed collection PCCP Perspectives

This feature article highlights the recent advances of luminescent metal nanoclusters (MNCs) for their potential applications in healthcare and energy-related materials because of their high photosensitivity, thermal stability, low toxicity, and biocompatibility.

The subject of this Perspective is quantum approaches, beyond the harmonic approximation, to vibrational dynamics and IR spectroscopy.

This article reviews the current state of thermochemistry (enthalpies of formation) of germanium and organogermanium compounds.

Recent progresses in catalytic nanocrystals with uniform and well-defined structures, in situ characterization techniques, and theoretical calculations are facilitating the innovation of efficient catalysts via surface and interface designs, including crystal phase design, morphology/facet design, and size design, followed by controlled synthesis.

The highly unusual state, ¹(TT), is a coupled, double triplet state that has recently garnered significant attention.

A proposed relaxation scenario of bulk water based on studies of confined water and low density amorphous ice.

Since quantum mechanical calculations do not typically lend themselves to chemical interpretation, analyses of bonding interactions depend largely upon models (the octet rule, resonance theory, charge transfer, etc.). This sometimes leads to a blurring of the distinction between mathematical modelling and physical reality.

Electrostatic polarization or molecular undercoordination endows the supersolidity by shortening and stiffening the H–O bond and lengthening and softening the O:H nonbond, deepening the O 1s energy level, and prolonging the photoelectron and phonon lifetime. The supersolid phase is less dense, viscoelastic, mechanically and thermally more stable, which offsets boundaries of structural phases and critical temperatures for phase transition of the coordination-resolved core–shell structured ice such as the ‘no man's land’ supercooling and superheating.

As a material generating increasing interest, boron nanosheets have been reviewed from the perspective of their synthesis, properties, application and possible research directions.

A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET).

Is it possible to convert highly specialized research in the field of computational spectroscopy into robust and user-friendly aids to experiments and industrial applications?

This review summarizes the recent developments of oil/water separation by natural superwetting materials, including the superwettability, separating method, and mechanism.

Recent developments in block copolymer self-assembly in ionic liquids are reviewed from both fundamental and applied aspects.

Amide–imide tautomerization in Gln is critical in the mechanisms of enzyme-catalyzed hydrolysis of GTP and light-induced activation of BLUF domains.

Atomic angular moments are nearly quenched in bonded structures, but superatoms in cylindrical environments develop molecular orbital moments.

We review emerging low-cost solution-processed resistive random-access memory (ReRAM) made of either hybrid nanocomposites or hybrid organo-lead halide perovskites.

The integration of experimental studies and computational modelling is a powerful approach for the enhanced understanding of ammonia synthesis mechanisms and for the design of new catalysts.

Electrochemical measurements including impedance spectroscopy and in situ scanning tunneling microscopy were performed to study the interface between solid electrodes and ionic liquids. We could reveal that the double layer rearrangement processes are not instantaneous, but that the ions can form ordered clusters at the interface.

Excitation, exciton transport, dephasing and energy relaxation, and finally detection processes shift molecular systems into a specific superposition of quantum states causing localization, local heating and finally excitonic polaronic effects.

The stabilization and destabilization of the protein in the presence of any additive is mainly attributed to its preferential exclusion from protein surface and its preferential binding to the protein surface, respectively.

We review photoinduced charge transfer in organic solar cells without and with an external electric field and then we introduce the visualization methods of the transition density, charge difference density and transition density matrix for the analysis of the photoinduced charge transfer in a neutral system and a charged system excited by one-photon and two-photon absorption.

Isomorphism among angular geometries of halogen- and ‘coinage metal’-bonded complexes of water.

Using both theory and experiment, we identify two oligomer structures formed by tripeptides in aqueous solutions.

Protonated alcohol clusters enable extraction of the physical essence of the nature of hydrogen bond networks.

Ionic conductivity is systematically predicted by only a few migration energies from first-principles DFT calculations combined with Kinetic Monte Carlo simulations.

Bismuth with [Xe]4f¹⁴5d¹⁰6s²6p³ electronic configuration is considered as ‘a wonder metal’ due to its diverse oxidation states and multi-type electronic structures.

Component cation and anion of ionic liquid are covalently tethered to prepare functional zwitterion.

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.

The response of nucleobases to UV radiation depends on structure in subtle ways, as revealed by gas-phase experiments.

Thermoresponsive polymers (TRPs) in different solvent media have been studied over a long period and are important from both scientific and technical points of view.

Core level binding energies, measured by X-ray photoelectron spectroscopy providing unique information regarding the chemical environment of atoms in a system, can be estimated by a diversity of state-of-the-art accurate methods here detailed.

Artificial photosynthesis has recently drawn an increasing amount of attention due to the fact that it allows for direct solar-to-chemical energy conversion.

Recent advances in parallel computing have pushed all-atom molecular dynamics simulations into an untested territory. This article reviews the applications of the NBFIX approach for testing and improving molecular dynamics force fields and discuses the implications of the NBFIX corrections for simulations of various biomolecular systems.

The partition of solutes in ionic-liquid-based aqueous biphasic systems is due a multiple effect resulting from both solute–solvent and specific solute–ionic-liquid interactions.

Ionic liquids show instability when exposed to high temperature, to high voltage as electrolytes, or under irradiation.

Computer simulations offer a powerful strategy to explore self-assembly with atomic resolution. Here, we review recent computational studies focusing on both thermodynamic and kinetic aspects.

Hydrogen fuel is among the cleanest renewable resources and is the best alternative to fossil fuels for the future.

In recent years, there has been increasing demand for 3D porous graphene structures with excellent 2D characteristics for developing attractive graphene device applications.

This perspective article primarily focuses on the research work related to optoelectronic properties of organic charge transfer cocrystals.

The p-H₂ matrix-isolation technique coupled with photolysis in situ or electron bombardment produces protonated or hydrogenated species important in astrochemistry.

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science.

In this perspective, our recent progress in the development of novel SC organic FETs was reviewed, in which organic strongly correlated electron materials were utilised as channel materials.

The development and perspectives of vanadium flow batteries with high power density are reviewed and summarized.

A covalently-bonded atom typically has a region of lower electronic density, a “σ-hole,” on the side of the atom opposite to the bond, approximately along its extension. There is often a positive electrostatic potential (strongest shown in red) associated with a σ-hole, although it may deviate from the extension of the bond.

A general picture illustrating three main effects of the self-assembly strategy on steering surface reactions.

Part 2 of this duology is devoted to extended solids, polymorphism and phase diagrams, to which we apply the generalized maximum hardness principle. We illustrate the applicability of the principle to a broad range of phenomena and distinct systems and propose its reformulation.

Part 1 of this duology is devoted to isolated atoms and molecules, and to chemical reactions between them; we introduce here basic concepts beyond the Generalized Maximum Hardness Principle, and the corresponding Minimum Polarizability Principle, and we illustrate applicability of both principles to a broad range of chemical phenomena and distinct systems in the gas phase.

Plasmon lasers are a new class of coherent light sources that use metals for light localization and amplification.

For various interactions electron charge shifts try to protect the former doublet or octet electronic structure of the Lewis acid centre.

We present a holistic perspective on real-time sensing via fluorescence quenching and identify the key processes behind the response.

The BET study provides the nature of the reaction mechanism by finding the electronic flow processes along the reaction progress.

Dynamics theories for molecular liquids based on an interaction site model have been developed over the past few decades and proved to be powerful tools to investigate various dynamical phenomena.

Understanding parameters affecting the luminescence of silicon nanocrystals will guide the design of improved systems for a plethora of applications.

The recent research progress in non-aqueous potassium-ion batteries is summarized and the challenges and future research opportunities are briefly discussed.

We present a perspective demonstrating the importance of synergy between experiment and theory for modern nanomaterial synthesis.

The molecular understanding of charge-transport in organic crystals has often been tangled with identifying the true dynamical origin.

Both exponential decay and power decay laws could be employed to quantitatively describe the hydrophobic force between bubble and particle.

Organic/oxide interfaces exhibit an energy-level-alignment universal behaviour when a bias is applied. Coulomb-blockade regime is ruled by the organic electronegativity.

The alpha OH stretching frequency may be affected upon complexing with water and formic acid.

Microfluidic devices allow actuation on the microscale, while in situ SAXS allows visualization of these effects in relevant systems.

In living organisms the aqueous medium is used for providing low friction forces. This is achieved by synergistic actions of different biomolecules that together accomplish a high load bearing capacity and sustain an easily sheared water layer.

This perspective discusses the fundamental processes behind electrosorption at charged interfaces, and highlights advances in electrode design for sustainable technologies in water purification and ion-selective separations.

Comparisons of science and technology between these solid and liquid surfaces would be a good navigation for current-to-future developments.

The interactions and structural properties of cellulose influence different phenomena.

Controlled assembled micro-/nanomotors are driven in fluid by near infrared light. The behaviour and mechanism of self-thermophoretic motion are reviewed.

Surface science, which spans the fields of chemistry, physics, biology and materials science, requires information to be obtained on the local properties and property variations across a surface.

Colloidal diffusion in confined geometries is analysed at the level of anisotropic pair densities.

A rational approach, aiming at constructing a unified theory of hydrotropy, will be presented based upon the first principles of statistical thermodynamics.

Multiscale molecular simulations that combine and systematically link several hierarchies can provide insights into the evolution and dynamics of hierarchical peptide self-assembly from the molecular level to the mesoscale.

We review near-infrared photochemistry at interfaces based on upconverting nanoparticles, highlight its potential applications, and discuss the challenges.