Themed collection 2023 PCCP Reviews

Steps of combining atomic force microscopy (AFM or SPM) with machine learning.

Concerted glory scattering experiments and quantum mechanical calculations allow to detect the emergence of hydrogen bonding (HB) and halogen bonding (XB) at long intermolecular distances; the case of Cl₂–H₂O is shown where both HB and XB are operative.

The main energy levels in organic semiconductors include the LUMO and HOMO. The LUMO determines the transport characteristics of electrons and the HOMO controls the transport behavior of holes.

Calcium carbonate, particularly in the form of calcite and surface modified calcite, is an abundant mineral widely used in both human-made and biological systems.

Bio- or plant-based surfactants are a sustainable and renewable alternative to replace synthetic chemicals for environmental, drugs and food applications.

Here one examines governing equations to obtain analytical formulas to interpret battery operation. This approach yields an effective way to assess and control battery behavior for engineering designs which will see eventual manufacture.

Surface phenomena in aqueous environments such as long-range hydrophobic attraction, macromolecular adhesion, and even biofouling are predominantly influenced by a fundamental parameter—the water contact angle.

Coupling of molecular dynamics and computational fluid dynamics methods.

The high resolution experimental spectroscopy of methane above 11 000 cm⁻¹ is reviewed and completed by new results. Comparison with advanced theoretical line lists paves the way for future investigations.

This perspective offers valuable insights into the methods and techniques utilized to accomplish field-free molecular orientation. It also highlights the recent advancements in the precise control of molecular orientation at ultracold temperatures.

The current–voltage behavior of molecular tunnel junctions can be analyzed with a simple model to reveal key electronic structure characteristics.

Crosslinking in gas-phase ions, augmented by tandem mass spectrometry and Born–Oppenheimer molecular dynamics calculations, provides analysis of structure and intermolecular interactions in peptide–peptide, peptide–nucleotide, and peptide–ligand complexes.

Light-matter interaction provides rich strategies to manipulate chemistry via different mechanisms.

Energy-resolved neutron imaging can provide molecular-specific information in hydrogenous materials. At thermal neutron energies, cross sections are sensitive to hydrogen dynamics through incoherent and inelastic contributions to neutron scattering.

Experimental data provide reliable benchmarks for computed spin-state energetics.

A systematic review of the nanostructure engineering of Pt- and Pd-based electrocatalysts toward enhanced electrocatalytic ORR performance is summarized.

We reviewed the design of MPAs from microwave to optical bands. Firstly, we introduced the absorption mechanism of MPA. Then, the design methods of the four aspects are expanded. Finally, we discussed the issues and challenges of existing MPAs.

Strong solute–solvent interactions can affect VCD spectral signatures in various ways. In this perspective, we discuss the micro-solvation approach to simulate the solvent effects.

MatAR is an educational AR app designed to enhance accessibility for colorblind learners and support sustainable and inclusive materials science and STEM education.

All-carbon atomic rings, cyclo[n]carbons, have recently attracted vivid attention of experimentalists and theoreticians.

VCD spectroscopy in the 1900–2400 cm⁻¹ region has less often been studied. This article briefly summarises VCD studies in this spectral region and discusses the properties of 1900–2400 cm⁻¹ chromophores.

The role of advanced atomistic simulations in the inverted design of electrode/electrolyte for alkali-ion batteries has been demonstrated.

With their high theoretical energy density, Li–S batteries are regarded as the ideal battery system for next generation electrochemical energy storage.

Piezoelectricity driven reactive oxygen species (ROS) production and their probable therapeutic applications towards various diseases and complications.

Origin-independent electric dipole polarizability and specific rotation power densities permit visualizing the molecular domains which provide the major contributions to dipole electric polarizability and optical rotation.

Schematic visualization of charge state heterogeneities within an electrode and their potential effects on the battery cell.

Hierarchically assembled 2D material membranes are extremely promising platforms for energy conversion processes in nanofluidics.

In this perspective, we evaluate CTE scaffolds manufactured using different biomaterials from the perspective of 3D printing strategies combined with their clinical use. The bionic structure and special functional designs are also discussed.

Principle of HET operation. When the energy surpass the barrier (φ and Δ), hot carriers inject into the molecular levels. According to the measured LUMO/HOMO or φ/Δ, the energy gap of molecule can be determined.

The few known reports and the likely prospects of finding new efficient routes to exciton fission from higher excited singlet states, S_n (n > 1), are reviewed.

Formation and destruction channels for HeH⁺ are superimposed on this image depicting NGC 7027, or the “Jewel Bug” nebula, where it has been detected recently. Image by NASA, ESA, and J. Kastner (RIT).

Stimulated emission pumping is combined with imaging to study inelastic collisions of highly vibrationally excited NO down to 2 K. Results are compared to quantum close-coupling calculations on high-level potential energy surfaces.

Multicompartment structures can act as multifunctional systems and provide simultaneous delivery of drugs and diagnostic agents of different types.

We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.

Deep eutectic solvents induced changes in the phase transition behavior of smart polymers.

This article explores upscaling productivity of laser-generated nanoparticles in liquid and its automatization for industrial applications, considering laser and chamber design, scanner technology, liquid and target properties.

Schottky-barrier-free plasmonic photocatalysts are proposed for high-performance photocatalysis. They are made of degenerately doped semiconductors, possess strong plasmon resonance, and exhibit broadband light absorption for solar energy harvesting.

Mechanically interlocked molecules (MIMs) have been studied using molecular mechanics calculations or molecular dynamics simulations. Here, we have highlighted how molecular electronic structure methods can reveal important properties of MIMs.

This perspective review discusses up-to-date studies focusing on applications of vibrational optical activity (VOA) to analyse supramolecular, mostly biogenic, systems showing induction and amplification of chirality.

This perspective highlights the role of first-principles approaches in the development and optimization of electrode materials for Na-ion battery devices.

The influence of promoter effect and support effect on the structure and catalytic performance for propane dehydrogenation over Pt-based catalysts is reviewed, and their importance for obtaining highly dispersed and stable Pt catalysts is studied.

In this perspective, we discuss some major aspects of the current theoretical understanding of solid-state enhanced luminescence (SLE) and we outline a set of general characteristics that many materials expressing this behaviour share.

To prevent counterfeiting, various luminescent anti-counterfeiting strategies, including multicolor, orthogonal, dynamic, and stimulus-response luminescence, are employed using long persistent phosphors.using long persistent phosphors.

While N-substitution of C–H in polycyclic aromatic hydrocarbons is often seen as a simple isosteric replacement, we could demonstrate it does have a strong influence on the electronic structure and the resulting properties.

Production of thermochemical solar fuels can benefit from coupling with catalysts, but thermodynamics sets limits to the promotion.

Electron transfer provided by hydrogen bonds represents a unique and highly significant area of research, as it has a crucial role to play in a wide variety of chemical and biological systems.

This perspective focuses on computational studies for the reduction mechanism of octahedral Pt^IV complexes to afford the active Pt^II species. All the plausible pathways depending on specific axial leaving ligands and reducing agents were addressed.

A cation coordinated by several anions changes the energy of materials and their electrochemical properties.

In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions.

Oxygen transport membranes are considered important devices in future separation processes associated with energy, environmental, and biomedicine.

Theoretical and computational methods have proven powerful in capturing both the local and the global pictures of molecular self-assembly processes.

Metadynamics simulations (validated against affinity measurements), along with experimental structural information, are instrumental in identifying the poses of ligands on protein surfaces, supporting drug-design campaigns.

This perspective describes current state-of-the-art solution and vapour phase detection of illicit drugs using luminescent sensing technologies, including materials and mechanisms.

This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids.

Possible rate-limiting steps of oxygen reduction reaction for porous materials at various temperatures by comparing oxygen consumption fluxes (J_s) and oxygen supply fluxes (J_g).

In this perspective, we present an overview on the use of ionic liquids as electrolytes in sodium-ion batteries.

This review aims to summarize existing approaches and their progress on the interpretation of gas-sensing mechanisms in semiconductor materials.

lp-holes definitely exist, but do they really interact with nucleophiles to form lp-hole interactions?

The structure analysis of short peptides in solution produce Ramachandran plots reflecting the structural propensities of amino acid residues.

The ¹S₀ → ³P₁ transition energy of Bi³⁺ in solids is predicted within ±0.35 eV.

Popular surface tension models were reviewed and tested on ten binary aqueous solutions. A parametrized sigmoid function was suggested as a new empirical model and shown to have excellent fit performance.

In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.

In and Ga-oxo clusters/hydrides in zeolites active for partial methane oxidation/selective ethane dehydrogenation were comprehensively studied by a combination of experimental and theoretical investigations.

The design and actuation of soft robots are targeted at extreme motion control as well as high functionalization.

With the development of nanocluster (NC) synthesis methods in the gas phase, atomically precise NCs composed of a finite number of metal and semiconductor atoms have emerged.

PAEMQCT can partition a molecular real space into its atomic realms by PAEM and FAEM, whose atomic charges (ACs) are independent on the basis set size and their values are between those from QTAIM and Hirshfeld.

An active environment changes the photophysics of an excited chromophore. Surface hopping simulations are crucial to understanding how.

This paper highlights the prospects of two-dimensional (2D) noble metals as promising catalytic materials for water splitting.

The adsorption of anions and its impact on electrocatalytic reactions are fundamental topics in electrocatalysis.

This review outlines the significance of recent findings regarding PANI-based composites, the corresponding synthetic strategies, and their role as electrode materials in the enhancement of the electrochemical performance of flexible supercapacitors.