Themed collection 2023 PCCP HOT Articles
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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
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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
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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
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
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
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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
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
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
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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
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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
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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
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
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
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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Molecular photodissociation dynamics revealed by Coulomb explosion imaging
This Perspective illustrates the growing use of ultrafast laser induced Coulomb explosion imaging methods for tracking time-evolving molecular structures and advancing understanding of gas phase molecular fragmentation processes.
Phys. Chem. Chem. Phys., 2023,25, 16672-16698
https://doi.org/10.1039/D3CP01740K
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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
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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
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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
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
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
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
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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
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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
Reorganization energy of electron transfer
The theory of electron transfer reactions establishes the conceptual foundation for redox solution chemistry, electrochemistry, and bioenergetics.
Phys. Chem. Chem. Phys., 2023,25, 7589-7610
https://doi.org/10.1039/D2CP06072H
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Towards de novo design of transmembrane α-helical assemblies using structural modelling and molecular dynamics simulation
This review discusses a potential new approach to de novo design of membrane proteins aided by advanced molecular dynamics simulations.
Phys. Chem. Chem. Phys., 2023,25, 3595-3606
https://doi.org/10.1039/D2CP03972A
Recent advances in quantum theory on ro-vibrationally inelastic scattering
This perspective reviews the recent advances in the time-independent approach to quantum mechanical characterization of ro-vibrationally inelastic scattering for tetratomic systems.
Phys. Chem. Chem. Phys., 2023,25, 3577-3594
https://doi.org/10.1039/D2CP05069B
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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
The effects of water, substrate, and intermediate adsorption on the photocatalytic decomposition of air pollutants over nano-TiO2 photocatalysts
The progress and challenges in the experimental and theoretical studies to explore the effects of water, substrate, and intermediate adsorption over nano-TiO2 photocatalysts during air treatment are comprehensively summarized and discussed.
Phys. Chem. Chem. Phys., 2024,26, 662-678
https://doi.org/10.1039/D3CP04350A
Polymer mechanochemistry: from single molecule to bulk material
Polymer mechanochemistry has experienced a renaissance over the past decades, primarily propelled by the rapid development of mechanophores and principles governing the mechanochemical transduction or material strengthening.
Phys. Chem. Chem. Phys., 2024,26, 679-694
https://doi.org/10.1039/D3CP04160C
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
Mechanochemistry has experienced a renaissance in recent years witnessing, at the molecular level, a remarkable interplay between theory and experiment.
Phys. Chem. Chem. Phys., 2024,26, 21-35
https://doi.org/10.1039/D3CP04907H
Metal–organic framework-derived metal oxides for resistive gas sensing: a review
This review system introduces the research progress of metal–organic framework-derived metal oxides for resistive gas sensing in recent years. The introduced metal oxides are mainly categorized into 1D, 2D, and 3D.
Phys. Chem. Chem. Phys., 2023,25, 32747-32762
https://doi.org/10.1039/D3CP04777F
Radiation effects on materials for electrochemical energy storage systems
Batteries and electrochemical capacitors (ECs) are of critical importance for applications such as electric vehicles, electric grids, and mobile devices.
Phys. Chem. Chem. Phys., 2023,25, 30761-30784
https://doi.org/10.1039/D3CP02697C
Precision spectroscopy of molecular hydrogen
Precision measurements on the hydrogen molecule are of fundamental importance in understanding molecular theory.
Phys. Chem. Chem. Phys., 2023,25, 27914-27925
https://doi.org/10.1039/D3CP03042C
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Operando studies of Mn oxide based electrocatalysts for the oxygen evolution reaction
Mn-based electrocatalysts for the oxygen evolution reaction are often studied by means of in situ and operando spectroscopic methods. Here, specific challenges for such studies are discussed and recent works are reviewed.
Phys. Chem. Chem. Phys., 2023,25, 26958-26971
https://doi.org/10.1039/D3CP02384B
Recent advances of semiconductor photocatalysis for water pollutant treatment: mechanisms, materials and applications
Semiconductor photocatalysis has become an increasing area of interest for use in water treatment methods.
Phys. Chem. Chem. Phys., 2023,25, 25899-25924
https://doi.org/10.1039/D3CP03391K
Optical spectroscopy as a tool for studying the solution chemistry of neodymium(III)
The field of lanthanide luminescence is in this review consolidated with the terminology of molecular photophysics. The optical spectra of neodymium(III) are used as the reference point and some aspects of this wonderful element are discussed.
Phys. Chem. Chem. Phys., 2023,25, 19300-19336
https://doi.org/10.1039/D3CP02033A
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The role of precursor states in the stereo-dynamics of elementary processes
The discussed processes are controlled by energy and structure of precursor (or pre-reactive) states. The ones depicted here refer to chemi-ionization reactions that can occur via direct (oxidation – red arrows) or indirect (photoionization – black arrows) mechanisms.
Phys. Chem. Chem. Phys., 2023,25, 16176-16200
https://doi.org/10.1039/D3CP00239J
Bionic structures for optimizing the design of stealth materials
Overview of bionic structure in performance optimization and structural design.
Phys. Chem. Chem. Phys., 2023,25, 5913-5925
https://doi.org/10.1039/D2CP06086H
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Perspectives on weak interactions in complex materials at different length scales
Weak interactions are essential in modern research and technologies, such as nanocomposite materials, nanometer-sized quantum objects embedded in a host material or van der Waals heterostructures. Various fields address their characterisations and descriptions.
Phys. Chem. Chem. Phys., 2023,25, 2671-2705
https://doi.org/10.1039/D2CP03349F
How titanium and iron are integrated into hematite to enhance the photoelectrochemical water oxidation: a review
In this work we summarize the recent progress in Ti-based modifications in hematite photoanodes for solar water oxidation, including Ti-doping, Fe2O3/Fe2TiO5 heterostructures, TiO2 passivation layers, and Ti-containing underlayers.
Phys. Chem. Chem. Phys., 2023,25, 1406-1420
https://doi.org/10.1039/D2CP04969D
Rashba effect: a chemical physicist's approach
Understanding the mechanisms underlying the emergence of giant spin splitting (GSS) is fundamental in the pursuit of more robust strategies for designing materials with desired spin splitting.
Phys. Chem. Chem. Phys., 2023,25, 30099-30115
https://doi.org/10.1039/D3CP04242A
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In silico characterization of nanoparticles
This tutorial-review article introduces and compares various ways of analyzing simulations of nanoparticle model systems. Code examples are provided via an online tutorial.
Phys. Chem. Chem. Phys., 2023,25, 13228-13243
https://doi.org/10.1039/D3CP01073B
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The computational road to reactivity scales
Reactivity scales are powerful research tools. This tutorial shows how to create and use them on the computer.
Phys. Chem. Chem. Phys., 2023,25, 2717-2728
https://doi.org/10.1039/D2CP03937K
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Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations
First-principles calculations show the NaCl salt forming atomic-thin layer with hexagonal structures when adsorbed on lead halide perovskite prototype MAPI.
Phys. Chem. Chem. Phys., 2024,26, 1602-1607
https://doi.org/10.1039/D3CP02712K
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The light-dependent pseudo-capacitive charging of conjugated polymer nanoparticles coupled with the depolarization of the neuronal membrane
We introduce the mechanism underlying visual restoration in blind animal models of retinitis pigmentosa using semiconductive polymeric nanoparticles. The role of the interface of the nanoparticle with the cell membrane is highlighted.
Phys. Chem. Chem. Phys., 2024,26, 47-56
https://doi.org/10.1039/D3CP04386J
Experimental confirmation of the Badger–Bauer rule in the protonated methanol clusters: weak hydrogen bond formation as a measure of terminal OH acidity in hydrogen bond networks
The Badger–Bauer rule is confirmed for the terminal sites in the hydrogen bond networks of the protonated methanol clusters.
Phys. Chem. Chem. Phys., 2023,25, 30188-30192
https://doi.org/10.1039/D3CP04644C
Metal-free recycling of waste polyethylene terephthalate mediated by TBD protic ionic salts: the crucial role of anionic ligands
The structure–activity relationships of TBD based protic ionic salts for PET glycolysis by EG were comprehensively investigated through theoretical prediction and experimental verification.
Phys. Chem. Chem. Phys., 2023,25, 27936-27941
https://doi.org/10.1039/D3CP03590E
Interactions with amyloid beta peptide and acetylcholinesterase increase alkaline phosphatase activity
Increase in activity of alkaline phosphatase during Alzheimer's disease (AD) is due to its interaction with key components of AD such as amyloid beta peptide and acetylcholinesterase.
Phys. Chem. Chem. Phys., 2023,25, 21149-21153
https://doi.org/10.1039/D3CP01480K
Regulation of stability and density of energetic materials via isomerism
We have achieved selective regulation of the stability and density of 4-nitro-1,2,3-triazole. The resulting compounds exhibit excellent detonation properties and impact sensitivity that are comparable to those of HMX.
Phys. Chem. Chem. Phys., 2023,25, 20168-20172
https://doi.org/10.1039/D3CP02039H
The treatment of dispersion terms for solution systems
The solvent–solute dispersion should be calculated together with the solute dispersion for the solution system, in which the newly generated solute–solute dispersion energy only half belongs to the solute molecule.
Phys. Chem. Chem. Phys., 2023,25, 19422-19426
https://doi.org/10.1039/D3CP02733C
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Magnetoresistance originated from the Au/S interface in Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature
We report a magnetic response of Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature using a mechanically controllable break junction method.
Phys. Chem. Chem. Phys., 2023,25, 18642-18645
https://doi.org/10.1039/D3CP02223D
Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units
The linear anionic basic units BN2, BO2, NO2, and CN2 belonging to the D∞h point group have the great potential to become new birefringent FMs.
Phys. Chem. Chem. Phys., 2023,25, 18646-18651
https://doi.org/10.1039/D3CP01081C
Tetra-arm poly(ethylene glycol) gels with highly concentrated sulfolane-based electrolytes exhibiting high Li-ion transference numbers
The combination of a homogeneous network of tetra-arm poly(ethylene glycol) and highly concentrated sulfolane-based electrolyte yields a gel electrolyte with high Li-ion transport ability.
Phys. Chem. Chem. Phys., 2023,25, 17793-17797
https://doi.org/10.1039/D3CP01928D
Signatures of pancake bonding in hydrated eumelanin
Pancake bonding phenomenology explains the long-term inconsistency between electron paramagnetic resonance, muon spin relaxation and conductivity data for biopigment eumelanin.
Phys. Chem. Chem. Phys., 2023,25, 16212-16216
https://doi.org/10.1039/D3CP01773G
Exploring charge behavior at the terminal surface and charge separation interface of organo-lead perovskite using in situ surface photovoltage spectroscopy
The SPV signals from the perovskite terminal surface and perovskite/FTO hetero-interface reveal significant differences in charge separation and transfer processes.
Phys. Chem. Chem. Phys., 2023,25, 11075-11079
https://doi.org/10.1039/D3CP00561E
Investigating the trans-membrane transport of HAIYPRH peptide-decorated nano-drugs
Using force tracing and nano-indentation techniques based on atomic force microscopy, the promoting effect of Tf on T7-modified nano-drug transport was investigated at a single-particle and single-cell level in real time.
Phys. Chem. Chem. Phys., 2023,25, 9766-9771
https://doi.org/10.1039/D3CP00342F
Discrimination and control of the exciton-recombination region of thermal-stressed blue organic light-emitting diodes
The thermal stability of OLEDs was improved by using space interlayers adjacent to the charge transport layers. The current efficiency increased under high temperature, with an increase of over one order of magnitude of the electron mobility.
Phys. Chem. Chem. Phys., 2023,25, 2742-2746
https://doi.org/10.1039/D2CP05600C
Self-isomerization of nearly planar superatoms formed by actinide embedded gold clusters
Self-isomerization, a special isomerization commonly found in systems with symmetry planes, is generally easy to occur without breaking chemical bonds and has important implications for the electronic structures and optical spectra.
Phys. Chem. Chem. Phys., 2023,25, 1612-1615
https://doi.org/10.1039/D2CP05118D
Water adsorption lifts the (2 × 1) reconstruction of calcite(104)
At low coverage, water exclusively occupies one specific position within the (2×1) unit cell of calcite(104)−(2×1). At higher coverage, water gradually lifts the (2×1) reconstruction until the fully water covered surface expresses a (1×1) structure.
Phys. Chem. Chem. Phys., 2024,26, 21365-21369
https://doi.org/10.1039/D3CP01408H
Nanoscale insights into graphene oxide reduction by tip-enhanced Raman spectroscopy
The nanoscale spectral heterogeneity of graphene oxide provides insight into the mechanism of self-reduction.
Phys. Chem. Chem. Phys., 2024,26, 9871-9879
https://doi.org/10.1039/D3CP04711C
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Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
Due to its sensitivity to the local electronic structure, nuclear spin-induced circular dichroism can be used to gain insight into properties of excited states. New computational tools for its calculation are presented.
Phys. Chem. Chem. Phys., 2024,26, 9179-9196
https://doi.org/10.1039/D3CP02547K
First-principles predictions of room-temperature ferromagnetism in orthorhombic MnX2 (X = O, S) monolayers
MnO2 and MnS2 monolayers are ferromagnetic materials with out-of-plane and in-plane magnetic easy axes, high TC of 300 and 1150 K, respectively, and MnS2 monolayers can be transformed into a semiconductor at ε > −2%.
Phys. Chem. Chem. Phys., 2024,26, 9170-9178
https://doi.org/10.1039/D3CP03143H
Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase
Computation of accurate geometrical structures and spectroscopic properties of large flexible molecules in the gas-phase is tackled at an affordable cost using a general exploration/exploitation strategy.
Phys. Chem. Chem. Phys., 2024,26, 5802-5821
https://doi.org/10.1039/D3CP05169B
Oligomer-assisted self-assembly of bisurea in organic solvent media
Oligomer-induced molecular cooling of the solvent medium helps to foster a highly ordered and stiff bisurea self-assembly filament.
Phys. Chem. Chem. Phys., 2024,26, 3810-3814
https://doi.org/10.1039/D3CP04464E
An OrthoBoXY-method for various alternative box geometries
A simple new technique is proposed to compute shear viscosities and true self-diffusion data from MD simulations by employing direction-dependent self-diffusion coefficients from simulations of orthorhombic periodic systems of arbitrary shape.
Phys. Chem. Chem. Phys., 2024,26, 2907-2914
https://doi.org/10.1039/D3CP04916G
About this collection
Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2023 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!