Themed collection 2024 PCCP Reviews

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.

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.

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

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

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.

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.