Themed collection 2024 PCCP HOT Articles
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“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
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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
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
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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
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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
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
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
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
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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
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
A review of stimuli-responsive polymer-based gating membranes
The formation and properties of smart (stimuli-responsive) membranes are reviewed, with a special focus on temperature and pH triggering of gating to water, ions, polymers, nanoparticles, or other molecules of interest.
Phys. Chem. Chem. Phys., 2024,26, 2732-2744
https://doi.org/10.1039/D3CP05143A
Resilience of Hund's rule in the chemical space of small organic molecules
High-throughput ab initio calculations and data-mining reveal Hund's rule to prevail across the chemical space of small organic molecules with systematically varying compositions and structures.
Phys. Chem. Chem. Phys., 2024,26, 14505-14513
https://doi.org/10.1039/D4CP00886C
Probing local charge transfer processes of Pt–Au heterodimers in plasmon-enhanced electrochemistry by CO stripping techniques
CO-stripping experiments are employed as a highly structure-sensitive and in situ strategy to explore plasmon-enhanced electrooxidation reactions on Pt–Au heterodimers.
Phys. Chem. Chem. Phys., 2024,26, 5773-5777
https://doi.org/10.1039/D3CP05624D
Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics
An accurate method is proposed to deal with such nonadiabatic transitions as those energetically inaccessible, namely, classically forbidden transitions.
Phys. Chem. Chem. Phys., 2024,26, 3795-3799
https://doi.org/10.1039/D3CP04794F
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Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid–base chemistry of vitamin C
Liquid-jet photoemission spectroscopy directly probes specific molecular structure of solutes.
Phys. Chem. Chem. Phys., 2024,26, 19673-19684
https://doi.org/10.1039/D4CP01521E
Zinc-doped C4N3/BiOBr S-scheme heterostructured hollow spheres for efficient photocatalytic degradation of tetracycline
A novel S-scheme Zn2+ doped C4N3 (Zn–C4N3)/BiOBr heterostructure with good stability is constructed to efficiently suppress fast recombination of photogenerated electron–hole pairs for efficient photodegradation of tetracycline (TC).
Phys. Chem. Chem. Phys., 2024,26, 19658-19672
https://doi.org/10.1039/D4CP01043D
Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)2
Time-dependent blue shift of action spectra in storage rings are used to determine the radiative cooling rate of naphthalene dimer cations, (C10H8)2+. DFTB-EXCI and Monte-Carlo models are successful in reproducing infrared cooling temporal evolution.
Phys. Chem. Chem. Phys., 2024,26, 18571-18583
https://doi.org/10.1039/D4CP01200C
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Systematic Raman spectroscopic study of the complexation of uranyl with fluoride
A combined Raman spectroscopic and quantum chemical investigation provides thermodynamic and structural information of UO2F+, UO2F2(aq), UO2F3−, UO2F42−, and UO2F53− in aqueous solution.
Phys. Chem. Chem. Phys., 2024,26, 18584-18591
https://doi.org/10.1039/D4CP01569J
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Low-temperature redox activity and alcohol ammoxidation performance on Cu- and Ru-incorporated ceria catalysts
Cu and Ru-incorporated ceria catalysts showed low-temperature redox performances in which all three metal species were involved and showed high ammoxidation activity of benzyl alcohol.
Phys. Chem. Chem. Phys., 2024,26, 17979-17990
https://doi.org/10.1039/D4CP01432D
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Intramolecular bridging strategies to suppress two-phonon Raman spin relaxation in dysprosocenium single-molecule magnets
Generic frozen solution embedding enables the ab initio prediction of condensed-phase spin-dynamics under realistic conditions for molecules without crystal structures, giving insight into the impact of intramolecular bridging on magnetic relaxation.
Phys. Chem. Chem. Phys., 2024,26, 17539-17548
https://doi.org/10.1039/D4CP01716A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
A unified surface tension model for multi-component salt, organic, and surfactant solutions
A surface tension model is presented applicable to multi-component solutions containing water, salts, organic, and amphiphilic substances in a mixture.
Phys. Chem. Chem. Phys., 2024,26, 17521-17538
https://doi.org/10.1039/D4CP00678J
Shortwave infrared polymethine dyes for bioimaging: ultrafast relaxation dynamics and excited-state decay pathways
Femtosecond transient absorption and photophysical studies reveal the photoinduced dynamics in short-wavelength infrared polymethine dyes for bioimaging applications.
Phys. Chem. Chem. Phys., 2024, Advance Article
https://doi.org/10.1039/D4CP01411A
Discovery of superconductivity in technetium borides at moderate pressures
Unprecedented superconductivity is discovered in technetium borides that stay dynamically stable at moderate or even ambient pressure.
Phys. Chem. Chem. Phys., 2024,26, 16963-16971
https://doi.org/10.1039/D4CP00191E
Designing barrier-free metal/MoS2 contacts through electrene insertion
DFT calculations show that Ca2N is the most favourable electrene to insert to eliminate Schottky and tunnelling barriers across Au/MoS2 or Cu/MoS2 interfaces.
Phys. Chem. Chem. Phys., 2024,26, 16947-16954
https://doi.org/10.1039/D3CP06112D
A universal and accurate LPMI method for calculating mismatch in heterogeneous ice nucleation
We propose an LPMI method to calculate the mismatch index heterogeneous ice nucleation. This new method is more physically sound as it considers both the lattice parameters and Miller index.
Phys. Chem. Chem. Phys., 2024,26, 16514-16520
https://doi.org/10.1039/D4CP00748D
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Assignment of the methanol OH-stretch overtone spectrum using the pattern recognition method
We present the measurement and analysis of the 2OH stretching band of methanol between 7165 cm−1 and 7230 cm−1 cooled down to 26 ± 12 K in a buffer gas cooling experiment.
Phys. Chem. Chem. Phys., 2024,26, 16505-16513
https://doi.org/10.1039/D4CP00757C
A diabatization method based upon integrating the diabatic potential gradient difference
Conical intersections (CIs) are often involved in nonadiabatic chemical reactions. We propose a diabatization method, which can effectively handle the significant fluctuations in derivative-couplings caused by CI seams.
Phys. Chem. Chem. Phys., 2024,26, 16477-16487
https://doi.org/10.1039/D4CP00375F
Data-driven stabilization of NimPdn–m nanoalloys: a study using density functional theory and data mining approaches
Data mining algorithms and Spearman correlation analysis are coupled to DFT calculations in the search for descriptors that drive the stability of NiPd clusters. A unique kind of core–shell segregation is revealed.
Phys. Chem. Chem. Phys., 2024,26, 15877-15890
https://doi.org/10.1039/D4CP00672K
A theoretical study of Lifshitz transition for 2H-TaS2
This work provides a new understanding of both Lifshitz transition and reversal for p-n carrier sign of 2H-TaS2.
Phys. Chem. Chem. Phys., 2024,26, 15868-15876
https://doi.org/10.1039/D4CP00977K
Synergistic effect of adsorption-photocatalytic reduction of Cr(VI) in wastewater with biochar/TiO2 composite under simulated sunlight illumination
After the loading of BC, the photoexcited electrons of TiO2 migrate to BC surface, which is conducive to improving the adsorption-photocatalytic performance for the reduction of Cr(VI) under sunlight irradiation.
Phys. Chem. Chem. Phys., 2024,26, 15891-15901
https://doi.org/10.1039/D4CP01226G
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Electron correlation effects on uranium isotope fractionation in U(VI)–U(VI) and U(IV)–U(VI) equilibrium isotopic exchange systems
U isotope fractionation coefficients were calculated using relativistic electron correlation methods. B3LYP calculations for U(VI)–U(VI) systems agree with experiments, while describing open-shell U(IV) states remains challenging for all the methods.
Phys. Chem. Chem. Phys., 2024,26, 15301-15315
https://doi.org/10.1039/D4CP01149J
Hydrogen-bond-modulated negative linear compressibility in a V-shaped molecular crystal
This study illustrates that the spring-like hydrogen bond acts as a switcher of the PLC–NLC conversion along the crystal b-axis due to its high compressibility at low pressure and incompressibility at high pressure.
Phys. Chem. Chem. Phys., 2024,26, 15286-15291
https://doi.org/10.1039/D4CP01102C
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Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures
The conformational flexibility of ethyl groups manifests in their methyl rotor tunnelling behaviour observed with ESEEM spectroscopy at low temperatures resulting in lower rotation barriers for ethyl groups than for methyl groups in nitroxides.
Phys. Chem. Chem. Phys., 2024,26, 15240-15254
https://doi.org/10.1039/D4CP01212G
Size and shape effects on chemical ordering in Ni–Pt nanoalloys
Chemical ordering is studied in the core and facets of simulated Ni–Pt nanoalloys, with chemical ordering frustrations. Pt surface segregation is enhanced with temperature, and more pronounced in the icosahedral shape compared to truncated octahedral nanoparticles.
Phys. Chem. Chem. Phys., 2024,26, 15192-15204
https://doi.org/10.1039/D4CP00979G
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Code generation in ORCA: progress, efficiency and tight integration
An improved version of ORCA's automated generator environment is presented, which is capable of producing well-performing code for highly complex methods, such as multireference coupled-cluster and analytic nuclear gradients for correlation methods.
Phys. Chem. Chem. Phys., 2024,26, 15205-15220
https://doi.org/10.1039/D4CP00444B
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Unraveling the interaction between singlet state atomic oxygen O(1D) and water: toward the formation of oxywater and hydrogen peroxide
Production of a singlet state oxywater species and its transition to hydrogen peroxide using quantum mechanical calculations.
Phys. Chem. Chem. Phys., 2024,26, 15277-15285
https://doi.org/10.1039/D4CP00969J
Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex
Photoinduced NO linkage isomers: total charges on NO are not correlated to the frequency of the NO stretching vibration. Local force constants reveal a significant change in coupling of Ru–N/O and N–O stretching vibrations.
Phys. Chem. Chem. Phys., 2024,26, 15255-15267
https://doi.org/10.1039/D4CP01374C
Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation
The detergent combination of H2O2/NH3 is predicted to have the highest detoxification efficiency toward A-234, where the timely-formed hydrogen-bond network between the detergent combination and A-234 improves the decontamination efficiency.
Phys. Chem. Chem. Phys., 2024,26, 15292-15300
https://doi.org/10.1039/D4CP00881B
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Contactless analysis of surface passivation and charge transfer at the TiO2–Si interface
Investigating the effects of compositional and structural changes of interfacial SiOx and TiO2 films on the surface passivation and its correlation with the charge transfer (CT) across the TiO2–Si interface.
Phys. Chem. Chem. Phys., 2024,26, 15268-15276
https://doi.org/10.1039/D4CP00992D
Achieving high-capacity aqueous supercapacitors via anion-doped construction of dual redox centers in NixCo1−xSeO3
In asymmetric supercapacitors, transition metal selenates are promising electrodes, but their capacity is limited by a single redox center.
Phys. Chem. Chem. Phys., 2024,26, 15221-15231
https://doi.org/10.1039/D4CP00454J
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Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT
Fukui function for nucleophilic attack on H2CO in a parallel magnetic field showing a significantly reduced Bürgi–Dunitz angle.
Phys. Chem. Chem. Phys., 2024,26, 15156-15180
https://doi.org/10.1039/D4CP00799A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Atomic force microscopy observation of surface morphologies and measurements of local contact potential differences of amorphous solid water samples deposited at 15 and 100 K
This study reports on the temperature dependence of the surface morphology of amorphous solid water (ASW) and the variation in the local contact potential difference depending on its surface morphology.
Phys. Chem. Chem. Phys., 2024,26, 15232-15239
https://doi.org/10.1039/D3CP05523J
Machine learning predicted inelasticity in defective two-dimensional transition metal dichalcogenides using SHAP analysis
Defects are ubiquitous in the atomically thin limit. Machine learning models, including XGBoost and DenseNet, predict mechanical behavior of defective 2D-TMDCs (stress–strain response), aiding in understanding structure–property relations.
Phys. Chem. Chem. Phys., 2024,26, 15316-15331
https://doi.org/10.1039/D4CP00974F
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame
In this paper, we propose a new two-step strategy for computing ro-vibrational energy levels and wavefunctions of a triatomic molecule and apply it to CO2.
Phys. Chem. Chem. Phys., 2024,26, 15181-15191
https://doi.org/10.1039/D4CP00655K
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Molecular phosphorescence enhancement by the plasmon field of metal nanoparticles
A theoretical model is proposed that allows the estimation of the quantum yield of phosphorescence of dye molecules in the vicinity of plasmonic nanoparticles.
Phys. Chem. Chem. Phys., 2024,26, 14624-14636
https://doi.org/10.1039/D4CP01281J
Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?
Assesses the performance of DFT for atomization energies using a big-data set of 122 000 small drug-like molecules relative to CCSD(T) reference values. B3LYP emerges as the best performer (MAD = 4.1 kcal mol−1) followed by M06-L (MAD = 6.2 kcal mol−1).
Phys. Chem. Chem. Phys., 2024,26, 14594-14606
https://doi.org/10.1039/D4CP00387J
Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies
The chromium doped nitrogen clusters are studied by mass spectrometry technique and DFT calculations.
Phys. Chem. Chem. Phys., 2024,26, 14538-14546
https://doi.org/10.1039/D4CP01203H
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Incorporating solvent effects in DFT: insights from cation exchange in faujasites
Investigation of solvation effects emphasizes the importance of including explicit and implicit solvent for accurate DFT predictions on ion exchange.
Phys. Chem. Chem. Phys., 2024,26, 14561-14572
https://doi.org/10.1039/D4CP00467A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics
We study the supramolecular interaction between ubiquitin and lanthanide complexes by paramagnetic NMR and molecular dynamics. Our observations shed new light on the dynamic interaction processes between these complexes and the surface of the protein.
Phys. Chem. Chem. Phys., 2024,26, 14573-14581
https://doi.org/10.1039/D4CP00463A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters
In this work, we utilized accurate electronic structure theory to study the structure, stability, bonding, electronic properties, collision cross-section, and electrical mobilities of AgOkHm± clusters, where k and m range from 1 to 4.
Phys. Chem. Chem. Phys., 2024,26, 14547-14560
https://doi.org/10.1039/D3CP05499C
Investigation on acceptor–donor co-doped SnO2 nanoparticles enriched with oxygen vacancies: a capacitive humidity sensor for respiration detection
In this work, we develop a novel capacitive humidity sensor based on Al–Si acceptor–donor co-doped SnO2 for real-time monitoring of ambient humidity and human respiration.
Phys. Chem. Chem. Phys., 2024,26, 14582-14593
https://doi.org/10.1039/D4CP01141D
Regulation of π–π interactions between single aromatic molecules by bias voltage
π–π coupling between neighbouring aromatic molecules with rigid structure can be enhanced by the bias voltage, clarifying that the regulating effect, regardless of the structural flexibility, originates from the changes of the molecular dipole moment.
Phys. Chem. Chem. Phys., 2024,26, 14607-14612
https://doi.org/10.1039/D4CP01277A
Mechanism of CO2 in promoting the hydrogenation of levulinic acid to γ-valerolactone catalyzed by RuCl3 in aqueous solution
In the hydrogenation of LA to GVL catalyzed by RuCl3 in aqueous solution, CO2 promotes the Ru–OH bond cleavage in [RuOH]2+ owing to its Lewis acidity.
Phys. Chem. Chem. Phys., 2024,26, 14613-14623
https://doi.org/10.1039/D4CP00753K
Theoretical insight into H2O impact on V2O5/TiO2 catalysts for selective catalytic reduction of NOx
A low level of water in fuel gas enhances the adsorption of NH3 and potentially the reaction rate of SCR of NOx. A high level of water decreases the Lewis acidity and the adsorption of NH3, and hinders the removal rate of NOx.
Phys. Chem. Chem. Phys., 2024,26, 14651-14663
https://doi.org/10.1039/D4CP00893F
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Computation of Overhauser dynamic nuclear polarization processes reveals fundamental correlation between water dynamics, structure, and solvent restructuring entropy
Hydration water dynamics, structure, and thermodynamics are crucially important to understand and predict water-mediated properties at molecular interfaces.
Phys. Chem. Chem. Phys., 2024,26, 14637-14650
https://doi.org/10.1039/D4CP00030G
Photodissociation of deuterated pyrrole–ammonia clusters: H-atom transfer or electron coupled proton transfer?
What is the mechanism of photodissociation of the PyH–NH3 complex into the radicals Py and NH4 – impulsive hydrogen transfer, electron coupled proton transfer, or fragmentation after thermalization in the excited state? A molecular beam study.
Phys. Chem. Chem. Phys., 2024,26, 14514-14528
https://doi.org/10.1039/D4CP00566J
Anti-plasticizing effect of water on prilocaine and lidocaine – the role of the hydrogen bonding pattern
This study showed that the combination of weak hydrogen bonding and strong electrostatic contributions in hydrated PRL and LID could play an important role in inducing the anti-plasticizing effect of water on those drugs.
Phys. Chem. Chem. Phys., 2024,26, 14149-14159
https://doi.org/10.1039/D4CP00995A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
The electrocatalytic activity for the hydrogen evolution reaction on alloys is determined by element-specific adsorption sites rather than d-band properties
HER activities and hydrogen adsorption energies on the surface sites of AuPt alloys are almost neighbor independent. The d-band properties show little impact on the adsorption strengths at the element-specific surface sites.
Phys. Chem. Chem. Phys., 2024,26, 14171-14185
https://doi.org/10.1039/D4CP01084A
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes
Protonated ions of fucose-containing oligosaccharides needs a mobile proton to undergo internal glycan rearrangement. Immobilizing a proton in a strong hydrogen bond inhibits the rearrangement.
Phys. Chem. Chem. Phys., 2024,26, 14160-14170
https://doi.org/10.1039/D3CP04491B
Constructing hollow core–shell Z-scheme heterojunction CdS@CoTiO3 nanorods for enhancing the photocatalytic degradation of 2,4-DCP and TC
Constructing Z-scheme heterojunctions incorporating an exquisite hollow structure is an effective performance regulation strategy for the realization of high quantum efficiency and a strong redox ability over photocatalysts.
Phys. Chem. Chem. Phys., 2024,26, 14194-14204
https://doi.org/10.1039/D4CP01266F
Size-dependent reactivity of VnO+ (n = 1–9) clusters with ethane
The addition of ligand O affects the charge distribution of the metal centers in VnO+ (n = 1−9) cluster cations, resulting in a significant increase in the cluster reactivity. The agostic interaction determines the size-dependent reactivity of VnO+ cluster cations. This study provides a novel approach for improving the reactivity of early 3d transition metals.
Phys. Chem. Chem. Phys., 2024,26, 14186-14193
https://doi.org/10.1039/D4CP00857J
Construction of BaTiO3–TiO2 hollow sphere heterojunctions for enhanced microwave dynamic therapy in cancer treatment
BaTiO3–TiO2 hollow spheres were synthesized for efficient MWDT in cancer treatment, enabling precise tumor elimination with minimal damage to healthy tissues by enhancing production of ROSs upon microwave triggering.
Phys. Chem. Chem. Phys., 2024,26, 14131-14139
https://doi.org/10.1039/D3CP05472A
Dissociation of HeH+ in the electronic ground state using shaped mid-IR laser pulses
We investigate, for a range of laser-pulse parameters, the efficacy of phase-only pulse shaping for the dissociation of HeH+. The numerical results show that pulse shaping is most effective at low pulse energies and broad spectral bandwidths.
Phys. Chem. Chem. Phys., 2024,26, 14140-14148
https://doi.org/10.1039/D4CP00852A
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Systematic study of ionic conduction in silver iodide/mesoporous alumina composites 2: effects of silver bromide doping
A systematic study of Ag+-ion conducting behaviour in AgBr-doped AgI/mesoporous alumina (MPA) composites was conducted. The highest conductivity was found when the AgBr content was 10 mol% (1.6 × 10−3 S cm−1 at 25 °C).
Phys. Chem. Chem. Phys., 2024,26, 13675-13682
https://doi.org/10.1039/D4CP00744A
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Polarization-dependent effects in vibrational absorption spectra of 2D finite-size adsorbate islands on dielectric substrates
In this article, we analyze polarization-dependent effects in vibrational absorption spectra of 2D finite-size adsorbate islands on dielectric substrates. Using a multi-scale approach, we predict the transition from finite-size islands to a monolayer.
Phys. Chem. Chem. Phys., 2024,26, 13683-13693
https://doi.org/10.1039/D4CP00860J
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Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations
The second-order nonlinear optical (NLO) responses of a donor–acceptor stenhouse adduct (DASA) are investigated by using a computational approach combining molecular dynamics simulations and density functional theory (DFT) calculations.
Phys. Chem. Chem. Phys., 2024,26, 13639-13654
https://doi.org/10.1039/D4CP00310A
Thermoelectric properties of Bi1−xPbxCu1−xSeO oxyselenides
Simultaneous Bi to Pb substitution and Cu vacancies enhance power factor, increasing zT. Lattice thermal conductivity, crucial for zTmax, is greatly influenced by synthesis method.
Phys. Chem. Chem. Phys., 2024,26, 13006-13011
https://doi.org/10.1039/D4CP00308J
Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dopant
Arachno-type geometries have been validated for Sn14TM (with TM = Cr, Mn, Fe) by cryogenic electric beam deflection. Variable temperature Stern–Gerlach experiments reveal that Sn14Cr is a singlet, Sn14Mn a doublet and Sn14Fe most probably a triplet.
Phys. Chem. Chem. Phys., 2024,26, 12982-12992
https://doi.org/10.1039/D4CP00890A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
On-surface polymerization reactions of dibrominated hexaphenylbenzene influenced by densely packed self-assembly
This work presents the influence of molecular self-assembly of dibrominated hexaphenylbenzene (Br2-HPB) on the on-surface polymerization reactions on Au(111) substrate.
Phys. Chem. Chem. Phys., 2024,26, 12939-12946
https://doi.org/10.1039/D4CP00696H
Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps
The scarcity of superhard materials with magnetism or a narrow band gap, and their potential applications in various fields, makes it desirable to design such materials.
Phys. Chem. Chem. Phys., 2024,26, 12947-12956
https://doi.org/10.1039/D4CP00256C
Does the active hydrogen atom in the hydantoin anion affect the physical properties, CO2 capture and conversion of ionic liquids?
The active hydrogen on the anion allows [P4442][Hy] to be a potential CO2-responsive molecular switch, in contrast to its role on the cation. [P4442]2[Hy] without active hydrogen on the anion shows good CO2 capture and conversion.
Phys. Chem. Chem. Phys., 2024,26, 12957-12964
https://doi.org/10.1039/D3CP05965K
About this collection
Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2024 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!