Themed collection 2024 PCCP Reviews

This perspective offers an overview of the applications of the exact factorization of the electron-nuclear wavefunction in the simulations of ultrafast processes in molecules with main focus on photochemistry.

Enzymatic capture and conversion of carbon dioxide (CO₂) into value-added chemicals are of great interest in the field of biocatalysis and have a positive impact on climate change.

Introduction of hydrogen to materials, and the steps leading to hydrogen embrittlement.

The quest for thermally stable energetic materials is pivotal in advancing the safety of applications ranging from munitions to aerospace.

The appeal of MnO₂ as a cathode for rechargeable aqueous zinc–metal oxide batteries has attracted significant attention, but the complex mechanisms still require pairing of advanced characterization and computation techniques to overcome.

Porous liquids (PLs) are the combination of porous solid material and flowing liquid, which provides alternative options to solve difficulties in the development of porous solids. It shows great application potential in CO₂ capture.

Threshold collision-induced dissociation (TCID) and infrared multiple photon dissociation (IRMPD) spectroscopy are used to examine complexes of metal mono- and dications with amino acids and peptides. Trends in the results are elucidated.

H-abstraction reactions of amines play crucial roles in understanding their degeneration fates under both atmospheric and combustion conditions.

While model studies with small nanoparticles offer a bridge between applied experiments and theoretical calculations, the intricacies of working with well-defined nanoparticles in electrochemistry pose challenges for experimental researchers.

Transition metals play crucial roles in many proteins. Historically, density functional theory has dominated this field, but recent advancements have now made multiconfigurational wave functions accessible. We discuss these recent advancements.

In this feature article, we use hydrophobic ferrite (Fe₃O₄) nanocrystal shells filled with Au nanocrystals self-assembled into 3D superlattices and dispersed in water.

Quantum-centric high performance computing (QCHPC), which combines the strengths of quantum computing and high performance computing, is anticipated to significantly enhance computational capabilities for solving challenging problems in quantum chemistry.

We describe a first-principles vibrational and rotational mode-specific reaction dynamics approach and its applications for several neutral and anionic systems with positive and negative barriers.

A systematic perspective of the progress in observations and theory of electronically nonadiabatic vibrational energy transfer during molecule–metal surface collisions.

Metallofullerenes, either endo- or exo-hedral, could be potential candidates to explain several astrophysical phenomena, including unidentified infrared emission bands and diffuse interstellar bands.

This review focuses on the general strategies for strengthening charge separation and transfer in g-C₃N₄, involving structural modulation, heterojunction construction and cocatalyst loading, and also analyzes their respective characteristics.

The traditional synergy between theory and experiment has been made vulnerable by advances in each realm that require highly specialized expertise. Lessons and recommendations are drawn from reviews of several cases.

The notable expansion of absorbance of MHP single crystals has been explained by their narrower optical bandgap. We demonstrate that NIR absorption in the MHP single crystals mainly originates from their large thickness and the technical limitation of the spectrophotometer.

We review the progress in low-energy electron collisions with molecular systems relevant to developing new chemo-radiotherapies and provide an experimentalist's perspective of the field.

Coupled-cluster theory has revolutionized quantum chemistry.

Assembling identical 2D layers into homostructures, ranging from bi-layers to 3D structures, by controlling the rotational and translational degrees of freedom provides an effective route to manipulate their properties for advanced functionalities.

A detailed chemical understanding of H₂ interactions with binding sites in the nanoporous crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the design of new sorbent materials.

We provide a comprehensive overview of the synthesis, structures, and luminescent properties of Ag clusters in porous crystalline solids.

Time reversal asymmetry may tilt gas hydrate nucleation to amorphous over crystalline solid when using transition path sampling instead of brute force molecular dynamics. Image generated using VMD (J. Molec. Graphics, 1996, vol. 14, pp. 33–38).

Using multiscale models in computational simulations, the collective motion of an array of molecular machines is regulated under external fields.

Relationships between TD-DFT visualization tools are explored, with an emphasis on characterizing charge separation between the excited electron and the hole.

Diabatic and adiabatic energy surfaces for rotation-induced electron detachment.

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.

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

In this paper, the synthesis, properties and applications of GDY are reviewed, and the progress of photocatalysts based on GDY is summarized. The challenges and future opportunities in the advancement of GDY-based photocatalysts are discussed.

Experimental and theoretical research progress of different metal nanoclusters supported on graphene for electrocatalytic carbon dioxide reduction and the interaction between metal nanoclusters and graphene have been systematically discussed.

Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.

This article presents recent research progress of scanning tunneling microscopy/spectroscopy applied to perovskite materials for solar cells, providing valuable insights into their fundamental properties at the atomic scale.

SAXS: putting population solution state(s) back into structural biology from globular-ordered to intrinsically disordered systems.

Correlated rotational alignment spectroscopy correlates observables of ultrafast gas-phase spectroscopy with high-resolution, broad-band rotational Raman spectra.

A critical review of research progress in lithium-ion semi-solid flow batteries (Li-SSFBs) in aqueous and non-aqueous systems.

Atomistic discrete interaction models can bridge the size gap between quantum and classical continuum models in addressing nanoparticle plasmonics and give insights into the discrete nature of ultrafine nanoparticles.

A comprehensive understanding of the kinetic impacts on lithium deposition and growth is outlined, along with a discussion of diverse strategies for kinetic control and regulation of lithium deposition behaviors.

High power femtosecond laser pulses launched in air undergo nonlinear filamentary propagation, featuring a bright and thin plasma channel in air with its length much longer than the Rayleigh length of the laser beam.

This review focuses on the recent progress in energy-saving electrocatalytic hydrogen production via coupling the HER with the thermodynamically favorable anodic oxidation reactions.

We provide comprehensive insights into its data storage mechanism of persistent luminescence materials, particular focus on various “trap state tuning” strategies by doping to design new deep-trap persistent phosphors for information storage.

D boundary position, slip length at the D′ position and interfacial viscosity illustrated the E1 prediction. Whereas, D′ boundary position, slip length at the D′ position and experimental viscosity constructed the E2 prediction.

In this review, recent advances in molecular candidates, in situ spectroscopy, and DFT studies on organic molecule reactions on metal surfaces have been introduced.

The ground state and excited state resonance dipole–dipole interaction energy between two elongated conducting molecules is explored in this study.

In pursuing a clean and environmentally friendly future, a magnetic refrigerator based on the magnetocaloric effect has been proposed to replace conventional refrigeration characterized by inefficient energy use and greenhouse gas emissions.

Blue luminogens play a vital role in white lighting and potential metal-free fluorescent materials and their high-lying excited states contribute to harvesting triplet excitons in devices.

Molecular machines are evolved through changing their field of activity while maintaining their basic functions. Finally, their active field even includes the interface of living organisms.

The use of cellulose-based compounds in coating and aqueous phase corrosion prevention is becoming more popular because they provide excellent protection and satisfy the requirements of green chemistry and sustainable development.

Electrocatalytic nitrate reduction to ammonia offers a sustainable pathway for the synthesis of ammonia, its modular design and versatility make it suitable for addressing environmental nitrate pollution and sustainable nitrogen management.

Nanofluidic field-effect transistors for tailored transport and bio-inspired functionalities: solid-state nanochannels can be smartly tuned by external potentials to induce open/closed states or promote ion selectivity in the same way as biological ion channels.

Reviewing adsorption and activation regimes of typical small molecules on h-BN and strategies to enhance activation capacity and catalytic performance.

Charge carrier types (dynamics) can be mapped out for photocatalysts.

An overview of synthesis methods and performance engineering of Co-based materials is provided.

In 2D-COFs, fluctuation in interlayer stacking affects the energetic stability, mechanical strength, thermal conductivity and adsorption capacity of the COFs.

This paper reviews recent research on doping strategies for eco-friendly inorganic lead-free halide perovskite solar cells, which have potential for photovoltaic applications but encounter issues of low efficiency, poor film quality, and stability.

The design and synthesis of efficient charge transporting and TADF materials for OLEDs is a real challenge, and serious considerations are required.

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.

Graphyne (GY) and graphdiyne (GDY) have properties including unique sp- and sp²-hybrid carbon atomic structures, natural non-zero band gaps, and highly conjugated π electrons.

We present a review of the capabilities of the density functional based Tight Binding (DFTB) scheme to address the electronic relaxation and dynamical evolution of molecules and molecular clusters following energy deposition via either collision or photoabsorption.

This study presents a comprehensive assessment of electrochemical impedance spectroscopy (EIS) applied to supercapacitors and batteries, highlighting theoretical and practical advancements to enhance device performance.

This article highlights the power of isotope-edited FTIR spectroscopy in resolving important problems encountered in biochemistry, biophysics, and biomedical research, focusing on protein–protein and protein membrane interactions.

Doping engineering, including doping non-metallic atoms, alkali metal atoms, transition metal atoms and other metal atoms can be widely used in a variety of different structures of graphene-like novel 2D materials.

A highly intuitive, yet physically meaningful approach to understanding the impedance of MIECs based on a four-terminal transmission line model.

A comprehensive review on oxygen vacancy modified photocatalysts including synthesis (controllability of location, content, etc.), characterization (qualitative, quantitative and locational analysis), and applications and mechanisms.

A rational and practical guide for the application of DFT methods in the wide field of catalysis.

Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).