Themed collection 2023 PCCP HOT Articles

We discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building on advances in controlling molecules, producing ultrashort mid-infrared pulses, and frontier imaging techniques.

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.

Energy landscape theory can supplement standard biophysical techniques to investigate anaerobic heme breakdown across a family of hemoproteins.

Coupling of molecular dynamics and computational fluid dynamics methods.

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.

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

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

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.

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.

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.

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.

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.

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.

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.

This Perspective illustrates the growing use of ultrafast laser induced Coulomb explosion imaging methods for tracking time-evolving molecular structures and advancing understanding of gas phase molecular fragmentation processes.

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.

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

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.

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).

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

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.

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.

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 theory of electron transfer reactions establishes the conceptual foundation for redox solution chemistry, electrochemistry, and bioenergetics.

This review discusses a potential new approach to de novo design of membrane proteins aided by advanced molecular dynamics simulations.

This perspective reviews the recent advances in the time-independent approach to quantum mechanical characterization of ro-vibrationally inelastic scattering for tetratomic systems.

Ternary oil–water–surfactant systems can give rise to an O/W microemulsion in equilibrium with excess oil, a W/O microemulsion in equilibrium with excess water, or a bicontinuous microemulsion in equilibrium with excess oil and water.

The progress and challenges in the experimental and theoretical studies to explore the effects of water, substrate, and intermediate adsorption over nano-TiO₂ photocatalysts during air treatment are comprehensively summarized and discussed.

Polymer mechanochemistry has experienced a renaissance over the past decades, primarily propelled by the rapid development of mechanophores and principles governing the mechanochemical transduction or material strengthening.

Mechanochemistry has experienced a renaissance in recent years witnessing, at the molecular level, a remarkable interplay between theory and experiment.

This review system introduces the research progress of metal–organic framework-derived metal oxides for resistive gas sensing in recent years. The introduced metal oxides are mainly categorized into 1D, 2D, and 3D.

Batteries and electrochemical capacitors (ECs) are of critical importance for applications such as electric vehicles, electric grids, and mobile devices.

Precision measurements on the hydrogen molecule are of fundamental importance in understanding molecular theory.

Mn-based electrocatalysts for the oxygen evolution reaction are often studied by means of in situ and operando spectroscopic methods. Here, specific challenges for such studies are discussed and recent works are reviewed.

Semiconductor photocatalysis has become an increasing area of interest for use in water treatment methods.

The field of lanthanide luminescence is in this review consolidated with the terminology of molecular photophysics. The optical spectra of neodymium(III) are used as the reference point and some aspects of this wonderful element are discussed.

The discussed processes are controlled by energy and structure of precursor (or pre-reactive) states. The ones depicted here refer to chemi-ionization reactions that can occur via direct (oxidation – red arrows) or indirect (photoionization – black arrows) mechanisms.

Overview of bionic structure in performance optimization and structural design.

Weak interactions are essential in modern research and technologies, such as nanocomposite materials, nanometer-sized quantum objects embedded in a host material or van der Waals heterostructures. Various fields address their characterisations and descriptions.

In this work we summarize the recent progress in Ti-based modifications in hematite photoanodes for solar water oxidation, including Ti-doping, Fe₂O₃/Fe₂TiO₅ heterostructures, TiO₂ passivation layers, and Ti-containing underlayers.

Understanding the mechanisms underlying the emergence of giant spin splitting (GSS) is fundamental in the pursuit of more robust strategies for designing materials with desired spin splitting.

This tutorial-review article introduces and compares various ways of analyzing simulations of nanoparticle model systems. Code examples are provided via an online tutorial.

Reactivity scales are powerful research tools. This tutorial shows how to create and use them on the computer.

First-principles calculations show the NaCl salt forming atomic-thin layer with hexagonal structures when adsorbed on lead halide perovskite prototype MAPI.

We introduce the mechanism underlying visual restoration in blind animal models of retinitis pigmentosa using semiconductive polymeric nanoparticles. The role of the interface of the nanoparticle with the cell membrane is highlighted.

The Badger–Bauer rule is confirmed for the terminal sites in the hydrogen bond networks of the protonated methanol clusters.

The structure–activity relationships of TBD based protic ionic salts for PET glycolysis by EG were comprehensively investigated through theoretical prediction and experimental verification.

Increase in activity of alkaline phosphatase during Alzheimer's disease (AD) is due to its interaction with key components of AD such as amyloid beta peptide and acetylcholinesterase.

We have achieved selective regulation of the stability and density of 4-nitro-1,2,3-triazole. The resulting compounds exhibit excellent detonation properties and impact sensitivity that are comparable to those of HMX.

The solvent–solute dispersion should be calculated together with the solute dispersion for the solution system, in which the newly generated solute–solute dispersion energy only half belongs to the solute molecule.

We report a magnetic response of Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature using a mechanically controllable break junction method.

The linear anionic basic units BN₂, BO₂, NO₂, and CN₂ belonging to the D_∞h point group have the great potential to become new birefringent FMs.

The combination of a homogeneous network of tetra-arm poly(ethylene glycol) and highly concentrated sulfolane-based electrolyte yields a gel electrolyte with high Li-ion transport ability.

Pancake bonding phenomenology explains the long-term inconsistency between electron paramagnetic resonance, muon spin relaxation and conductivity data for biopigment eumelanin.

The SPV signals from the perovskite terminal surface and perovskite/FTO hetero-interface reveal significant differences in charge separation and transfer processes.

Using force tracing and nano-indentation techniques based on atomic force microscopy, the promoting effect of Tf on T7-modified nano-drug transport was investigated at a single-particle and single-cell level in real time.

The thermal stability of OLEDs was improved by using space interlayers adjacent to the charge transport layers. The current efficiency increased under high temperature, with an increase of over one order of magnitude of the electron mobility.

Self-isomerization, a special isomerization commonly found in systems with symmetry planes, is generally easy to occur without breaking chemical bonds and has important implications for the electronic structures and optical spectra.

At low coverage, water exclusively occupies one specific position within the (2×1) unit cell of calcite(104)−(2×1). At higher coverage, water gradually lifts the (2×1) reconstruction until the fully water covered surface expresses a (1×1) structure.

The nanoscale spectral heterogeneity of graphene oxide provides insight into the mechanism of self-reduction.

Due to its sensitivity to the local electronic structure, nuclear spin-induced circular dichroism can be used to gain insight into properties of excited states. New computational tools for its calculation are presented.

MnO₂ and MnS₂ monolayers are ferromagnetic materials with out-of-plane and in-plane magnetic easy axes, high T_C of 300 and 1150 K, respectively, and MnS₂ monolayers can be transformed into a semiconductor at ε > −2%.

Computation of accurate geometrical structures and spectroscopic properties of large flexible molecules in the gas-phase is tackled at an affordable cost using a general exploration/exploitation strategy.

Oligomer-induced molecular cooling of the solvent medium helps to foster a highly ordered and stiff bisurea self-assembly filament.

A simple new technique is proposed to compute shear viscosities and true self-diffusion data from MD simulations by employing direction-dependent self-diffusion coefficients from simulations of orthorhombic periodic systems of arbitrary shape.