Themed collection 2023 PCCP Reviews
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On machine learning analysis of atomic force microscopy images for image classification, sample surface recognition
Steps of combining atomic force microscopy (AFM or SPM) with machine learning.
Phys. Chem. Chem. Phys., 2024,26, 11263-11270
https://doi.org/10.1039/D3CP05673B
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The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactions
Concerted glory scattering experiments and quantum mechanical calculations allow to detect the emergence of hydrogen bonding (HB) and halogen bonding (XB) at long intermolecular distances; the case of Cl2–H2O is shown where both HB and XB are operative.
Phys. Chem. Chem. Phys., 2024,26, 7971-7987
https://doi.org/10.1039/D3CP05871A
Energy level measurement for organic semiconductors
The main energy levels in organic semiconductors include the LUMO and HOMO. The LUMO determines the transport characteristics of electrons and the HOMO controls the transport behavior of holes.
Phys. Chem. Chem. Phys., 2024,26, 2768-2779
https://doi.org/10.1039/D3CP04270G
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The dynamic nature of natural and fatty acid modified calcite surfaces
Calcium carbonate, particularly in the form of calcite and surface modified calcite, is an abundant mineral widely used in both human-made and biological systems.
Phys. Chem. Chem. Phys., 2024,26, 2780-2805
https://doi.org/10.1039/D3CP04432G
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Glycyrrhizic acid aggregates seen from a synthetic surfactant perspective
Bio- or plant-based surfactants are a sustainable and renewable alternative to replace synthetic chemicals for environmental, drugs and food applications.
Phys. Chem. Chem. Phys., 2024,26, 2806-2814
https://doi.org/10.1039/D3CP04835G
Physics, electrochemistry, chemistry, and electronics of the vanadium redox flow battery by analyzing all the governing equations
Here one examines governing equations to obtain analytical formulas to interpret battery operation. This approach yields an effective way to assess and control battery behavior for engineering designs which will see eventual manufacture.
Phys. Chem. Chem. Phys., 2024,26, 2823-2862
https://doi.org/10.1039/D3CP04223E
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Understanding the “Berg limit”: the 65° contact angle as the universal adhesion threshold of biomatter
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.
Phys. Chem. Chem. Phys., 2024,26, 713-723
https://doi.org/10.1039/D3CP05084J
Multiscale simulation of fluids: coupling molecular and continuum
Coupling of molecular dynamics and computational fluid dynamics methods.
Phys. Chem. Chem. Phys., 2024,26, 724-744
https://doi.org/10.1039/D3CP03579D
The high resolution absorption spectrum of methane in the 10 800–14 000 cm−1 region: literature review, new results and perspectives
The high resolution experimental spectroscopy of methane above 11 000 cm−1 is reviewed and completed by new results. Comparison with advanced theoretical line lists paves the way for future investigations.
Phys. Chem. Chem. Phys., 2023,25, 32778-32799
https://doi.org/10.1039/D3CP02385K
Quantum control of field-free molecular orientation
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.
Phys. Chem. Chem. Phys., 2023,25, 32763-32777
https://doi.org/10.1039/D3CP03115B
Deciphering I–V characteristics in molecular electronics with the benefit of an analytical model
The current–voltage behavior of molecular tunnel junctions can be analyzed with a simple model to reveal key electronic structure characteristics.
Phys. Chem. Chem. Phys., 2023,25, 32305-32316
https://doi.org/10.1039/D3CP03877G
Covalent crosslinking in gas-phase biomolecular ions. An account and perspective
Crosslinking in gas-phase ions, augmented by tandem mass spectrometry and Born–Oppenheimer molecular dynamics calculations, provides analysis of structure and intermolecular interactions in peptide–peptide, peptide–nucleotide, and peptide–ligand complexes.
Phys. Chem. Chem. Phys., 2023,25, 32292-32304
https://doi.org/10.1039/D3CP04879A
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Theory and modeling of light-matter interactions in chemistry: current and future
Light-matter interaction provides rich strategies to manipulate chemistry via different mechanisms.
Phys. Chem. Chem. Phys., 2023,25, 31554-31577
https://doi.org/10.1039/D3CP01415K
Molecular specificity in neutron imaging: the case of hydrogen adsorption in metal organic frameworks
Energy-resolved neutron imaging can provide molecular-specific information in hydrogenous materials. At thermal neutron energies, cross sections are sensitive to hydrogen dynamics through incoherent and inelastic contributions to neutron scattering.
Phys. Chem. Chem. Phys., 2023,25, 30821-30831
https://doi.org/10.1039/D3CP04176J
Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
Experimental data provide reliable benchmarks for computed spin-state energetics.
Phys. Chem. Chem. Phys., 2023,25, 30800-30820
https://doi.org/10.1039/D3CP03537A
Nanostructure engineering of Pt/Pd-based oxygen reduction reaction electrocatalysts
A systematic review of the nanostructure engineering of Pt- and Pd-based electrocatalysts toward enhanced electrocatalytic ORR performance is summarized.
Phys. Chem. Chem. Phys., 2023,25, 30172-30187
https://doi.org/10.1039/D3CP03522K
Structures, principles, and properties of metamaterial perfect absorbers
We reviewed the design of MPAs from microwave to optical bands. Firstly, we introduced the absorption mechanism of MPA. Then, the design methods of the four aspects are expanded. Finally, we discussed the issues and challenges of existing MPAs.
Phys. Chem. Chem. Phys., 2023,25, 30145-30171
https://doi.org/10.1039/D3CP03346E
Modelling solute–solvent interactions in VCD spectra analysis with the micro-solvation approach
Strong solute–solvent interactions can affect VCD spectral signatures in various ways. In this perspective, we discuss the micro-solvation approach to simulate the solvent effects.
Phys. Chem. Chem. Phys., 2023,25, 29404-29414
https://doi.org/10.1039/D3CP03408A
MatAR: dynamic augmented reality platform for accessible molecular visualization
MatAR is an educational AR app designed to enhance accessibility for colorblind learners and support sustainable and inclusive materials science and STEM education.
Phys. Chem. Chem. Phys., 2023,25, 29415-29423
https://doi.org/10.1039/D3CP02435K
Cyclo[n]carbons and catenanes from different perspectives: disentangling the molecular thread
All-carbon atomic rings, cyclo[n]carbons, have recently attracted vivid attention of experimentalists and theoreticians.
Phys. Chem. Chem. Phys., 2023,25, 29386-29403
https://doi.org/10.1039/D3CP03887D
Vibrational circular dichroism spectroscopy in the C–D, X
Y, and X
Y
Z stretching region
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.
Phys. Chem. Chem. Phys., 2023,25, 28567-28575
https://doi.org/10.1039/D3CP04287A
Theoretical approaches to defect mechanisms and transport properties of compounds used for electrodes and solid-state electrolytes in alkali-ion batteries
The role of advanced atomistic simulations in the inverted design of electrode/electrolyte for alkali-ion batteries has been demonstrated.
Phys. Chem. Chem. Phys., 2023,25, 27926-27935
https://doi.org/10.1039/D3CP03627H
Single-atom site catalysis in Li–S batteries
With their high theoretical energy density, Li–S batteries are regarded as the ideal battery system for next generation electrochemical energy storage.
Phys. Chem. Chem. Phys., 2023,25, 25942-25960
https://doi.org/10.1039/D3CP02857G
Reactive oxygen species for therapeutic application: Role of piezoelectric materials
Piezoelectricity driven reactive oxygen species (ROS) production and their probable therapeutic applications towards various diseases and complications.
Phys. Chem. Chem. Phys., 2023,25, 25925-25941
https://doi.org/10.1039/D3CP01711G
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Electronic current densities and origin-independent property densities induced by optical fields
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.
Phys. Chem. Chem. Phys., 2023,25, 25082-25093
https://doi.org/10.1039/D3CP01814H
State-of-charge of individual active material particles in lithium ion batteries: a perspective of analytical techniques and their capabilities
Schematic visualization of charge state heterogeneities within an electrode and their potential effects on the battery cell.
Phys. Chem. Chem. Phys., 2023,25, 24278-24286
https://doi.org/10.1039/D3CP02932H
2D materials towards energy conversion processes in nanofluidics
Hierarchically assembled 2D material membranes are extremely promising platforms for energy conversion processes in nanofluidics.
Phys. Chem. Chem. Phys., 2023,25, 24264-24277
https://doi.org/10.1039/D3CP00702B
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From materials to clinical use: advances in 3D-printed scaffolds for cartilage tissue engineering
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.
Phys. Chem. Chem. Phys., 2023,25, 24244-24263
https://doi.org/10.1039/D3CP00921A
Going ballistic: a novel characterization for the electronic energy gap
Principle of HET operation. When the energy surpass the barrier (φ and Δ), hot carriers inject into the molecular levels. According to the measured LUMO/HOMO or φ/Δ, the energy gap of molecule can be determined.
Phys. Chem. Chem. Phys., 2023,25, 24234-24243
https://doi.org/10.1039/D3CP03190J
Prospects for useful fission from singlet states higher than S1 in aggregated organic chromophores
The few known reports and the likely prospects of finding new efficient routes to exciton fission from higher excited singlet states, Sn (n > 1), are reviewed.
Phys. Chem. Chem. Phys., 2023,25, 23384-23394
https://doi.org/10.1039/D3CP03201A
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The role of small molecular cations in the chemical flow of the interstellar environments
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).
Phys. Chem. Chem. Phys., 2023,25, 23370-23383
https://doi.org/10.1039/D3CP03000H
Cold collisions of hot molecules
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.
Phys. Chem. Chem. Phys., 2023,25, 22595-22606
https://doi.org/10.1039/D3CP02071A
Multicompartment colloid systems with lipid and polymer membranes for biomedical applications
Multicompartment structures can act as multifunctional systems and provide simultaneous delivery of drugs and diagnostic agents of different types.
Phys. Chem. Chem. Phys., 2023,25, 21836-21859
https://doi.org/10.1039/D3CP01984E
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Multiscale QM/MM modelling of catalytic systems with ChemShell
We present an overview of recent developments in the computational chemistry environment ChemShell for multiscale QM/MM modelling of biomolecular and materials catalysts, together with a survey of recent catalysis applications using ChemShell.
Phys. Chem. Chem. Phys., 2023,25, 21816-21835
https://doi.org/10.1039/D3CP00648D
Deep eutectic solvents induced changes in the phase transition behavior of smart polymers: a sustainable future approach
Deep eutectic solvents induced changes in the phase transition behavior of smart polymers.
Phys. Chem. Chem. Phys., 2023,25, 21131-21148
https://doi.org/10.1039/D3CP01913F
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Green nanoparticle synthesis at scale: a perspective on overcoming the limits of pulsed laser ablation in liquids for high-throughput production
This article explores upscaling productivity of laser-generated nanoparticles in liquid and its automatization for industrial applications, considering laser and chamber design, scanner technology, liquid and target properties.
Phys. Chem. Chem. Phys., 2023,25, 19380-19408
https://doi.org/10.1039/D3CP01214J
Schottky-barrier-free plasmonic photocatalysts
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.
Phys. Chem. Chem. Phys., 2023,25, 19358-19370
https://doi.org/10.1039/D3CP01425H
The use of molecular electronic structure methods to investigate mechanically interlocked molecules
Mechanically interlocked molecules (MIMs) have been studied using molecular mechanics calculations or molecular dynamics simulations. Here, we have highlighted how molecular electronic structure methods can reveal important properties of MIMs.
Phys. Chem. Chem. Phys., 2023,25, 19409-19421
https://doi.org/10.1039/D3CP02275G
Chirality induction and amplification in supramolecular systems exhibiting vibrational optical activity
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.
Phys. Chem. Chem. Phys., 2023,25, 19371-19379
https://doi.org/10.1039/D3CP01961F
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First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives
This perspective highlights the role of first-principles approaches in the development and optimization of electrode materials for Na-ion battery devices.
Phys. Chem. Chem. Phys., 2023,25, 18623-18641
https://doi.org/10.1039/D3CP01201H
Recent progress in catalytic dehydrogenation of propane over Pt-based catalysts
The influence of promoter effect and support effect on the structure and catalytic performance for propane dehydrogenation over Pt-based catalysts is reviewed, and their importance for obtaining highly dispersed and stable Pt catalysts is studied.
Phys. Chem. Chem. Phys., 2023,25, 18609-18622
https://doi.org/10.1039/D3CP01659E
Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective
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.
Phys. Chem. Chem. Phys., 2023,25, 17769-17786
https://doi.org/10.1039/D3CP02364H
Recent advances in the anti-counterfeiting applications of long persistent phosphors
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.
Phys. Chem. Chem. Phys., 2023,25, 17759-17768
https://doi.org/10.1039/D3CP01818K
Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert
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.
Phys. Chem. Chem. Phys., 2023,25, 17079-17091
https://doi.org/10.1039/D3CP01916K
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Catalytic enhancement of production of solar thermochemical fuels: opportunities and limitations
Production of thermochemical solar fuels can benefit from coupling with catalysts, but thermodynamics sets limits to the promotion.
Phys. Chem. Chem. Phys., 2023,25, 17092-17106
https://doi.org/10.1039/D3CP00609C
Electronic coupling and electron transfer in hydrogen-bonded mixed-valence compounds
Electron transfer provided by hydrogen bonds represents a unique and highly significant area of research, as it has a crucial role to play in a wide variety of chemical and biological systems.
Phys. Chem. Chem. Phys., 2023,25, 16201-16211
https://doi.org/10.1039/D3CP01337E
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The current status in computational exploration of Pt(IV) prodrug activation by reduction
This perspective focuses on computational studies for the reduction mechanism of octahedral PtIV complexes to afford the active PtII species. All the plausible pathways depending on specific axial leaving ligands and reducing agents were addressed.
Phys. Chem. Chem. Phys., 2023,25, 15586-15599
https://doi.org/10.1039/D3CP01150J
New perspectives on the multianion approach to adapt electrode materials for lithium and post-lithium batteries
A cation coordinated by several anions changes the energy of materials and their electrochemical properties.
Phys. Chem. Chem. Phys., 2023,25, 15600-15623
https://doi.org/10.1039/D2CP06044B
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The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions.
Phys. Chem. Chem. Phys., 2023,25, 14672-14685
https://doi.org/10.1039/D2CP05991F
Oxygen separation diffusion-bubbling membranes
Oxygen transport membranes are considered important devices in future separation processes associated with energy, environmental, and biomedicine.
Phys. Chem. Chem. Phys., 2023,25, 14686-14694
https://doi.org/10.1039/D3CP00283G
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Theoretical and computational methodologies for understanding coordination self-assembly complexes
Theoretical and computational methods have proven powerful in capturing both the local and the global pictures of molecular self-assembly processes.
Phys. Chem. Chem. Phys., 2023,25, 14659-14671
https://doi.org/10.1039/D3CP00082F
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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
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.
Phys. Chem. Chem. Phys., 2023,25, 13819-13824
https://doi.org/10.1039/D3CP01388J
Luminescence-based detection and identification of illicit drugs
This perspective describes current state-of-the-art solution and vapour phase detection of illicit drugs using luminescent sensing technologies, including materials and mechanisms.
Phys. Chem. Chem. Phys., 2023,25, 13244-13259
https://doi.org/10.1039/D3CP00524K
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Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities
This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids.
Phys. Chem. Chem. Phys., 2023,25, 12607-12628
https://doi.org/10.1039/D2CP05423J
Perspective on high-temperature surface oxygen exchange in a porous mixed ionic-electronic conductor for solid oxide cells
Possible rate-limiting steps of oxygen reduction reaction for porous materials at various temperatures by comparing oxygen consumption fluxes (Js) and oxygen supply fluxes (Jg).
Phys. Chem. Chem. Phys., 2023,25, 12629-12640
https://doi.org/10.1039/D3CP00375B
Ionic liquids as potential electrolytes for sodium-ion batteries: an overview
In this perspective, we present an overview on the use of ionic liquids as electrolytes in sodium-ion batteries.
Phys. Chem. Chem. Phys., 2023,25, 12650-12667
https://doi.org/10.1039/D3CP00238A
Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors
This review aims to summarize existing approaches and their progress on the interpretation of gas-sensing mechanisms in semiconductor materials.
Phys. Chem. Chem. Phys., 2023,25, 12668-12683
https://doi.org/10.1039/D3CP00030C
Yet another perspective on hole interactions, part II: lp-hole vs. lp-hole interactions
lp-holes definitely exist, but do they really interact with nucleophiles to form lp-hole interactions?
Phys. Chem. Chem. Phys., 2023,25, 12641-12649
https://doi.org/10.1039/D3CP00225J
The relevance of short peptides for an understanding of unfolded and intrinsically disordered proteins
The structure analysis of short peptides in solution produce Ramachandran plots reflecting the structural propensities of amino acid residues.
Phys. Chem. Chem. Phys., 2023,25, 11908-11933
https://doi.org/10.1039/D3CP00483J
Luminescence–structure relationships in solids doped with Bi3+
The 1S0 → 3P1 transition energy of Bi3+ in solids is predicted within ±0.35 eV.
Phys. Chem. Chem. Phys., 2023,25, 11027-11054
https://doi.org/10.1039/D3CP00289F
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Surface tension models for binary aqueous solutions: a review and intercomparison
Popular surface tension models were reviewed and tested on ten binary aqueous solutions. A parametrized sigmoid function was suggested as a new empirical model and shown to have excellent fit performance.
Phys. Chem. Chem. Phys., 2023,25, 11055-11074
https://doi.org/10.1039/D3CP00322A
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Atoms in molecules in real space: a fertile field for chemical bonding
In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.
Phys. Chem. Chem. Phys., 2023,25, 10231-10262
https://doi.org/10.1039/D2CP05540F
In- and Ga-oxo clusters/hydrides in zeolites: speciation and catalysis for light-alkane activations/transformations
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.
Phys. Chem. Chem. Phys., 2023,25, 10211-10230
https://doi.org/10.1039/D3CP00478C
Laser defined and driven bio-inspired soft robots toward complex motion control
The design and actuation of soft robots are targeted at extreme motion control as well as high functionalization.
Phys. Chem. Chem. Phys., 2023,25, 9753-9760
https://doi.org/10.1039/D2CP05487F
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Bridging the gas and condensed phases for metal-atom encapsulating silicon- and germanium-cage superatoms: electrical properties of assembled superatoms
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.
Phys. Chem. Chem. Phys., 2023,25, 9738-9752
https://doi.org/10.1039/D3CP00120B
Atomic charges in molecules defined by molecular real space partition into atomic subspaces
PAEMQCT can partition a molecular real space into its atomic realms by PAEM and FAEM, whose atomic charges (ACs) are independent on the basis set size and their values are between those from QTAIM and Hirshfeld.
Phys. Chem. Chem. Phys., 2023,25, 9020-9030
https://doi.org/10.1039/D2CP05428K
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Surface hopping modeling of charge and energy transfer in active environments
An active environment changes the photophysics of an excited chromophore. Surface hopping simulations are crucial to understanding how.
Phys. Chem. Chem. Phys., 2023,25, 8293-8316
https://doi.org/10.1039/D3CP00247K
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2D noble metals: growth peculiarities and prospects for hydrogen evolution reaction catalysis
This paper highlights the prospects of two-dimensional (2D) noble metals as promising catalytic materials for water splitting.
Phys. Chem. Chem. Phys., 2023,25, 8281-8292
https://doi.org/10.1039/D3CP00156C
The electrostatic effect and its role in promoting electrocatalytic reactions by specifically adsorbed anions
The adsorption of anions and its impact on electrocatalytic reactions are fundamental topics in electrocatalysis.
Phys. Chem. Chem. Phys., 2023,25, 8317-8330
https://doi.org/10.1039/D2CP04547H
Recent progress in polyaniline-based composites as electrode materials for pliable supercapacitors
This review outlines the significance of recent findings regarding PANI-based composites, the corresponding synthetic strategies, and their role as electrode materials in the enhancement of the electrochemical performance of flexible supercapacitors.
Phys. Chem. Chem. Phys., 2023,25, 7611-7628
https://doi.org/10.1039/D2CP05217B
About this collection
Welcome to our online collection of PCCP Review articles. Here we feature Reviews, Tutorial reviews and Perspective articles published in 2023.
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.