Themed collection 2024 PCCP Reviews
Perspective: intrinsic interactions of metal ions with biological molecules as studied by threshold collision-induced dissociation and infrared multiple photon dissociation
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.
Phys. Chem. Chem. Phys., 2024,26, 20216-20240
https://doi.org/10.1039/D4CP00897A
Insights into the role of the H-abstraction reaction kinetics of amines in understanding their degeneration fates under atmospheric and combustion conditions
H-abstraction reactions of amines play crucial roles in understanding their degeneration fates under both atmospheric and combustion conditions.
Phys. Chem. Chem. Phys., 2024,26, 20167-20215
https://doi.org/10.1039/D4CP02187H
An experimental perspective on nanoparticle electrochemistry
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.
Phys. Chem. Chem. Phys., 2024,26, 17456-17466
https://doi.org/10.1039/D4CP00889H
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.
Phys. Chem. Chem. Phys., 2024,26, 17443-17455
https://doi.org/10.1039/D4CP01297F
“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.
Phys. Chem. Chem. Phys., 2024,26, 16931-16941
https://doi.org/10.1039/D4CP01299B
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.
Phys. Chem. Chem. Phys., 2024,26, 15831-15843
https://doi.org/10.1039/D4CP00436A
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.
Phys. Chem. Chem. Phys., 2024,26, 15818-15830
https://doi.org/10.1039/D4CP00417E
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.
Phys. Chem. Chem. Phys., 2024,26, 15090-15114
https://doi.org/10.1039/D4CP00957F
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.
Phys. Chem. Chem. Phys., 2024,26, 13622-13633
https://doi.org/10.1039/D4CP00146J
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.
Phys. Chem. Chem. Phys., 2024,26, 11243-11262
https://doi.org/10.1039/D3CP06333J
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.
Phys. Chem. Chem. Phys., 2024,26, 9848-9855
https://doi.org/10.1039/D4CP00005F
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.
Phys. Chem. Chem. Phys., 2024,26, 9137-9148
https://doi.org/10.1039/D4CP00034J
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.
Phys. Chem. Chem. Phys., 2024,26, 9112-9136
https://doi.org/10.1039/D3CP06003A
Perspective on Coupled-cluster Theory. The evolution toward simplicity in quantum chemistry
Coupled-cluster theory has revolutionized quantum chemistry.
Phys. Chem. Chem. Phys., 2024,26, 8013-8037
https://doi.org/10.1039/D3CP03853J
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.
Phys. Chem. Chem. Phys., 2024,26, 7988-8012
https://doi.org/10.1039/D3CP04656G
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.
Phys. Chem. Chem. Phys., 2024,26, 6490-6511
https://doi.org/10.1039/D3CP05540J
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.
Phys. Chem. Chem. Phys., 2024,26, 6512-6523
https://doi.org/10.1039/D3CP04589G
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).
Phys. Chem. Chem. Phys., 2024,26, 5762-5772
https://doi.org/10.1039/D3CP05059A
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.
Phys. Chem. Chem. Phys., 2024,26, 4828-4839
https://doi.org/10.1039/D3CP05201J
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.
Phys. Chem. Chem. Phys., 2024,26, 3755-3794
https://doi.org/10.1039/D3CP04226J
An environmental impact statement for molecular anions
Diabatic and adiabatic energy surfaces for rotation-induced electron detachment.
Phys. Chem. Chem. Phys., 2024,26, 1564-1586
https://doi.org/10.1039/D3CP04842J
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.
Phys. Chem. Chem. Phys., 2024,26, 1587-1601
https://doi.org/10.1039/D3CP03954D
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.
Phys. Chem. Chem. Phys., 2024,26, 695-712
https://doi.org/10.1039/D3CP03897A
Kinetic understanding of lithium metal electrodeposition for lithium anodes
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.
Phys. Chem. Chem. Phys., 2024, Advance Article
https://doi.org/10.1039/D4CP01967A
Fluorescence and lasing of neutral nitrogen molecules inside femtosecond laser filaments in air: mechanism and applications
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.
Phys. Chem. Chem. Phys., 2024, Advance Article
https://doi.org/10.1039/D4CP01626B
Recent progress in energy-saving electrocatalytic hydrogen production via regulating the anodic oxidation reaction
This review focuses on the recent progress in energy-saving electrocatalytic hydrogen production via coupling the HER with the thermodynamically favorable anodic oxidation reactions.
Phys. Chem. Chem. Phys., 2024,26, 19606-19624
https://doi.org/10.1039/D4CP01680G
Deep-trap persistent materials for future rewriteable optical information storage
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.
Phys. Chem. Chem. Phys., 2024,26, 19591-19605
https://doi.org/10.1039/D4CP01547A
Estimating water transport in carbon nanotubes: a critical review and inclusion of scale effects
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.
Phys. Chem. Chem. Phys., 2024,26, 19069-19082
https://doi.org/10.1039/D4CP01068J
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.
Phys. Chem. Chem. Phys., 2024,26, 19052-19068
https://doi.org/10.1039/D3CP06148E
Dispersion interaction between thin conducting cylinders
The ground state and excited state resonance dipole–dipole interaction energy between two elongated conducting molecules is explored in this study.
Phys. Chem. Chem. Phys., 2024,26, 17969-17978
https://doi.org/10.1039/D4CP01664E
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.
Phys. Chem. Chem. Phys., 2024,26, 14476-14504
https://doi.org/10.1039/D4CP01077A
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.
Phys. Chem. Chem. Phys., 2024,26, 13561-13605
https://doi.org/10.1039/D4CP00737A
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.
Phys. Chem. Chem. Phys., 2024,26, 13532-13560
https://doi.org/10.1039/D4CP00724G
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.
Phys. Chem. Chem. Phys., 2024,26, 11217-11242
https://doi.org/10.1039/D3CP06057H
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.
Phys. Chem. Chem. Phys., 2024,26, 11208-11216
https://doi.org/10.1039/D4CP00659C
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.
Phys. Chem. Chem. Phys., 2024,26, 10471-10493
https://doi.org/10.1039/D3CP06142F
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.
Phys. Chem. Chem. Phys., 2024,26, 10494-10505
https://doi.org/10.1039/D4CP00103F
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials
Charge carrier types (dynamics) can be mapped out for photocatalysts.
Phys. Chem. Chem. Phys., 2024,26, 9783-9815
https://doi.org/10.1039/D3CP06211B
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.
Phys. Chem. Chem. Phys., 2024,26, 9096-9111
https://doi.org/10.1039/D3CP06038A
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.
Phys. Chem. Chem. Phys., 2024,26, 8577-8603
https://doi.org/10.1039/D4CP00094C
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.
Phys. Chem. Chem. Phys., 2024,26, 4794-4811
https://doi.org/10.1039/D3CP05444F
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.
Phys. Chem. Chem. Phys., 2024,26, 3711-3754
https://doi.org/10.1039/D3CP03214K
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.
Phys. Chem. Chem. Phys., 2024,26, 3699-3710
https://doi.org/10.1039/D3CP04730J
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.
Phys. Chem. Chem. Phys., 2024,26, 1541-1563
https://doi.org/10.1039/D3CP04393B
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.
Phys. Chem. Chem. Phys., 2024,26, 1499-1515
https://doi.org/10.1039/D3CP02852F
Analysis of protein–protein and protein–membrane interactions by isotope-edited infrared spectroscopy
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.
Phys. Chem. Chem. Phys., 2024, Advance Article
https://doi.org/10.1039/D4CP01136H
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.
Phys. Chem. Chem. Phys., 2024,26, 17423-17442
https://doi.org/10.1039/D4CP01261E
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.
Phys. Chem. Chem. Phys., 2024,26, 15068-15089
https://doi.org/10.1039/D4CP00975D
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.
Phys. Chem. Chem. Phys., 2024,26, 11182-11207
https://doi.org/10.1039/D3CP06126D
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.
Phys. Chem. Chem. Phys., 2024,26, 7950-7970
https://doi.org/10.1039/D4CP00266K
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.