Themed collection 2024 PCCP Reviews

40 items
Perspective

Perspective: multi-configurational methods in bio-inorganic chemistry

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.

Graphical abstract: Perspective: multi-configurational methods in bio-inorganic chemistry
From the themed collection: 2024 PCCP Reviews
Perspective

Quantum-centric high performance computing for quantum chemistry

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.

Graphical abstract: Quantum-centric high performance computing for quantum chemistry
From the themed collection: PCCP 25th Anniversary Issue
Open Access Perspective

First-principles mode-specific reaction dynamics

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.

Graphical abstract: First-principles mode-specific reaction dynamics
From the themed collection: PCCP 25th Anniversary Issue
Perspective

“Nano-egg” superstructures of hydrophobic nanocrystals dispersed in water

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

Graphical abstract: “Nano-egg” superstructures of hydrophobic nanocrystals dispersed in water
From the themed collection: PCCP 25th Anniversary Issue
Open Access Perspective

Vibrational energy transfer in collisions of molecules with metal surfaces

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

Graphical abstract: Vibrational energy transfer in collisions of molecules with metal surfaces
Perspective

Metallofullerenes as potential candidates for the explanation of astrophysical phenomena

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

Graphical abstract: Metallofullerenes as potential candidates for the explanation of astrophysical phenomena
From the themed collection: PCCP 2023 Emerging Investigators
Perspective

Progress on enhancing the charge separation efficiency of carbon nitride for robust photocatalytic H2 production

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.

Graphical abstract: Progress on enhancing the charge separation efficiency of carbon nitride for robust photocatalytic H2 production
From the themed collection: 2024 PCCP Reviews
Open Access Perspective

Art, fact and artifact: reflections on the cross-talk between theory and experiment

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.

Graphical abstract: Art, fact and artifact: reflections on the cross-talk between theory and experiment
From the themed collection: Festschrift for Judith Herzfeld
Perspective

Can thick metal-halide perovskite single crystals have narrower optical bandgaps with near-infrared absorption?

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.

Graphical abstract: Can thick metal-halide perovskite single crystals have narrower optical bandgaps with near-infrared absorption?
From the themed collection: 2024 PCCP Reviews
Open Access Perspective

Interaction of low-energy electrons with radiosensitizers

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.

Graphical abstract: Interaction of low-energy electrons with radiosensitizers
From the themed collection: 2024 PCCP Reviews
Perspective

Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry

Coupled-cluster theory has revolutionized quantum chemistry.

Graphical abstract: Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry
From the themed collection: 2024 PCCP Reviews
Perspective

Stacking engineering in layered homostructures: transitioning from 2D to 3D architectures

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.

Graphical abstract: Stacking engineering in layered homostructures: transitioning from 2D to 3D architectures
From the themed collection: 2024 PCCP Reviews
Perspective

Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges

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.

Graphical abstract: Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
From the themed collection: PCCP 25th Anniversary Issue
Open Access Perspective

Small luminescent silver clusters stabilized in porous crystalline solids

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

Graphical abstract: Small luminescent silver clusters stabilized in porous crystalline solids
From the themed collection: 2024 PCCP Reviews
Perspective

Comparing brute force to transition path sampling for gas hydrate nucleation with a flat interface: comments on time reversal symmetry

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).

Graphical abstract: Comparing brute force to transition path sampling for gas hydrate nucleation with a flat interface: comments on time reversal symmetry
From the themed collection: 2024 PCCP Reviews
Perspective

Theoretical trends in the dynamics simulations of molecular machines across multiple scales

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

Graphical abstract: Theoretical trends in the dynamics simulations of molecular machines across multiple scales
From the themed collection: 2024 PCCP Reviews
Perspective

Visualizing and characterizing excited states from time-dependent density functional theory

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

Graphical abstract: Visualizing and characterizing excited states from time-dependent density functional theory
From the themed collection: 2024 PCCP Reviews
Perspective

An environmental impact statement for molecular anions

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

Graphical abstract: An environmental impact statement for molecular anions
From the themed collection: PCCP 25th Anniversary Issue
Perspective

Unraveling the ultrafast dynamics of thermal-energy chemical reactions

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.

Graphical abstract: Unraveling the ultrafast dynamics of thermal-energy chemical reactions
From the themed collection: 2024 PCCP Reviews
Open Access Perspective

Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins

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

Graphical abstract: Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins
From the themed collection: 2024 PCCP Reviews
Review Article

Recent advances in organic molecule reactions on metal surfaces

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

Graphical abstract: Recent advances in organic molecule reactions on metal surfaces
From the themed collection: 2024 PCCP Reviews
Review Article

The magnetocaloric effect properties for potential applications of magnetic refrigerator technology: a review

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.

Graphical abstract: The magnetocaloric effect properties for potential applications of magnetic refrigerator technology: a review
From the themed collection: 2024 PCCP Reviews
Review Article

Robust luminogens as cutting-edge tools for efficient light emission in recent decades

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.

Graphical abstract: Robust luminogens as cutting-edge tools for efficient light emission in recent decades
From the themed collection: 2024 PCCP Reviews
Open Access Review Article

Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics

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.

Graphical abstract: Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics
From the themed collection: PCCP 25th Anniversary Issue
Review Article

Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities

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.

Graphical abstract: Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities
From the themed collection: 2024 PCCP Reviews
Review Article

Recent progress in the advanced strategies, rational design, and engineering of electrocatalysts for nitrate reduction toward ammonia

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.

Graphical abstract: Recent progress in the advanced strategies, rational design, and engineering of electrocatalysts for nitrate reduction toward ammonia
From the themed collection: 2024 PCCP Reviews
Review Article

Advances in nanofluidic field-effect transistors: external voltage-controlled solid-state nanochannels for stimulus-responsive ion transport and beyond

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.

Graphical abstract: Advances in nanofluidic field-effect transistors: external voltage-controlled solid-state nanochannels for stimulus-responsive ion transport and beyond
From the themed collection: 2024 PCCP Reviews
Review Article

Adsorption and activation of small molecules on boron nitride catalysts

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

Graphical abstract: Adsorption and activation of small molecules on boron nitride catalysts
From the themed collection: 2024 PCCP Reviews
Review Article

Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials

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

Graphical abstract: Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials
From the themed collection: 2024 PCCP Reviews
Review Article

Morphological control and performance engineering of Co-based materials for supercapacitors

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

Graphical abstract: Morphological control and performance engineering of Co-based materials for supercapacitors
From the themed collection: 2024 PCCP Reviews
Review Article

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

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

Graphical abstract: Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies
From the themed collection: 2024 PCCP Reviews
Review Article

Doping strategies for inorganic lead-free halide perovskite solar cells: progress and challenges

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.

Graphical abstract: Doping strategies for inorganic lead-free halide perovskite solar cells: progress and challenges
From the themed collection: 2024 PCCP Reviews
Review Article

Charge transporting and thermally activated delayed fluorescence materials for OLED applications

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

Graphical abstract: Charge transporting and thermally activated delayed fluorescence materials for OLED applications
From the themed collection: 2024 PCCP Reviews
Open Access Review Article

Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type

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.

Graphical abstract: Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type
From the themed collection: PCCP 25th Anniversary Issue
Review Article

Graphyne and graphdiyne nanoribbons: from their structures and properties to potential applications

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.

Graphical abstract: Graphyne and graphdiyne nanoribbons: from their structures and properties to potential applications
From the themed collection: 2024 PCCP Reviews
Open Access Review Article

Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

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.

Graphical abstract: Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
From the themed collection: 2024 PCCP Reviews
Tutorial Review

Characteristics and performance of layered two-dimensional materials under doping engineering

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.

Graphical abstract: Characteristics and performance of layered two-dimensional materials under doping engineering
From the themed collection: 2024 PCCP Reviews
Open Access Tutorial Review

Transmission line revisited – the impedance of mixed ionic and electronic conductors

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

Graphical abstract: Transmission line revisited – the impedance of mixed ionic and electronic conductors
From the themed collection: 2024 PCCP Reviews
Tutorial Review

A comprehensive review of oxygen vacancy modified photocatalysts: synthesis, characterization, and applications

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.

Graphical abstract: A comprehensive review of oxygen vacancy modified photocatalysts: synthesis, characterization, and applications
From the themed collection: 2024 PCCP Reviews
Open Access Tutorial Review

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

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

Graphical abstract: Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide
From the themed collection: 2024 PCCP Reviews
40 items

About this collection

Welcome to our online collection of PCCP Review articles. Here we feature Reviews, Tutorial reviews and Perspective articles published in 2024.

For more information about the different review types, please go to https://rsc.li/pccp

Congratulations to all the authors whose articles are featured and we hope readers enjoy this collection.


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