Physical Chemistry Chemical Physics

Article	Citations
Inside back cover	125
Front cover	125
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	119
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	118
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	111
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	109
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	109
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	107
Field-dependent THz transport nonlinearities in semiconductor nano structures	105
Recent advances in modelling core-electron spectroscopy	103
Contents list	99
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	97
Contents list	96
Experimental and numerical studies on the hydrothermal aging stability and catalytic performance of three-way catalytic converters with different precious metal ratios and loading amounts	91
Back cover	85
Front cover	84
Contents list	83
Contents list	79
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	78
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	76
Formation of carbon propeller-like molecules from starphenes under electron irradiation	71
Inside front cover	71
Back cover	70
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	69
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	63

An elemental ferroelectric topological insulator in ψ-bismuthene	62
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	61
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	61
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	57
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	53
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	52
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	52
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	52
Inside back cover	50
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	50
Inside front cover	48
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 dop	48
Front cover	47
Back cover	46
Back cover	46
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	46
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	46
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	45
Photochemistry of dibromine peroxide, BrOOBr	45
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	44
Back cover	44
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	44
Stoichiometric dependence of the structural and electronic properties of HfX 2(1− x )	43
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	43
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	43
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes	43
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	43
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	43
Sorting drug conformers in enzyme active sites: the XTB way	43
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	43
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	42
Molecular photodissociation dynamics revealed by Coulomb explosion imaging	41
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	41
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	41
Insights into the molecular association of aqueous deep eutectic solvents using cell permeability	40
The effect of four-phonon scattering on the lattice thermal conductivity of Janus WSSe and WS 2 monolayers	40
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	40
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	39
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	39
Inside front cover	39
Investigation of the impact of A-site cation disorder on the structure, magnetic properties, and magnetic entropy change of trisubstituted divalent ions in La0.7(Ba,Ca,Sr)0.3MnO<	39
Einstein–Debye model for density-functional prediction of vibrational free energies of molecular crystals	39
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	39
Sources of non-Arrhenius electron transport in bacterial nanowires	39
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	38
On point perforating defects in bilayer structures	38
Carbon support curvature modulates CO 2 activation on molybdenum carbide clusters	38
Oxygen migration performance of LaFeO3 perovskite-type oxygen carriers with Sr doping	38
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	38
Energy level measurement for organic semiconductors	38

Tuning the work function of graphite nanoparticles via edge termination	37
Mn-based noble metal-free electrocatalysts: advancing the OER and the ORR through innovation and future insights	37
First-principles study of 2H-Mo2C-based MXenes under biaxial strain as Li-battery anodes	37
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	36
N-(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	36
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	36
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	35
Inside front cover	35
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	35
Front cover	35
On the nature of noble gas – metal bond in silver aggregates	34
Exploring flat-band properties in two-dimensional M3QX7 compounds	34
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	34
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	34
Correction: Mixing behavior of p -terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	33
High-accuracy theoretical studies on the gas-phase reaction mechanisms of sulfur mustard with reactive oxygen species (OH/O 2 /HO	33
Phase diagram and dynamics of the edge oxidation of C 3 N monolayers in O 2 atmosphere from first-	33
Effect of protective mutation on structure and dynamics of APOE: a molecular dynamics simulation study	33
Proton conductivity in multi-component ABO4-type oxides	33
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	33
Thermodynamic and kinetic studies of the hydrolysis mechanism of halide solid state electrolytes Li 3 MCl 6	33
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	33
A computational protocol for 15 N NMR parameter prediction in aqueous peptide ensembles using optimized DFT methods	33
Correction: Atmospheric chemistry of ( Z )- and ( E )-1,2-dichloroethene: kinetics and mechanisms of the r	33
A silicon single atom anchored on an α-BS monolayer for efficient electrocatalytic nitric oxide reduction to ammonia	33
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	32
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	32
A multi-factor adjustable PtSe2/GaN van der Waals heterostructure with enhanced photocatalytic performance	32
Threshold photoelectron spectroscopy of organosulfur radicals	32
Back cover	32
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	32
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	32
Dual-functionalization of graphene: exploring flat bands and optical behavior	32
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	32
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	32
Fano resonance in molecular junctions of spin crossover complexes	32
Unraveling the impact of cyclic peptide primary structure on rotaxane formation through umbrella sampling molecular dynamics simulations	31
Analysis of metal-assisted chemical etching for microscale Si structures using Arrhenius method	31
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	31
Monomer and dimer pathways of earth-abundant manganese tricarbonyl pre-catalysts for CO 2 reduction studied by time-resolved IR spectroscopy	31
Solid- vs. liquid-state thermal decomposition: thermolysis of halogenated benzene derivatives with the 2-nitrodiazene-1- N	31
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	31
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	30
Electrochemical hydrogen evolution on Ni 2 P: insights from constant-potential DFT and microkinetic modelling	30
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	30
DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO 2 /PO and TsNCO polymerizations toward polycarbonates and polyurethanes	30
Bioinspired silver nanoparticles from Artemisia lerchiana as durable electrodes for next-generation supercapacitors	30
Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation	30
Dynamic chiral quenching of europium and terbium excited states	30
211At on gold nanoparticles for targeted radionuclide therapy application	30
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	29
Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)	29
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	29
Microstrain effects of laser-ablated Au nanoparticles in enhancing CZTS-based 1 Sun photodetector devices	29
Design of sodium superionic conductors based on multiple crystal structure prediction methods	29
Impact of Anion Mixing on Li + Coordination and Transport Properties in Pyrrolidinium-Based Ionic Liquid Electrolytes	29
NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix	29
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	29
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	29
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	29
IAPP surface-induced aggregation and corilagin's inhibitory effect	29
Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer	29
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	28
Global minimum structures and electronic stability of Pt-doped silicon clusters PtSi n (	28
2D correlation SERS of organic ions using AuNP films at electrified soft interfaces	28
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	28
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	28
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	28
Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities	28
Breaking the Boltzmann Limit in Sub-5-nm Monolayer CdPS 3 Transistors	28
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	28
Computational insights into the diverse mechanisms in cytochrome P450 2D6-mediated primaquine metabolism	27
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	27
n-Type doping of BiVO4 with different F-doped concentrations for improving the electronic character of BiVO4 as a photoanode nanomaterial for solar water splitting: a first-princ	27
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	27
Synergistic multi-d orbital hybridization in a PtFeCoNiMnMo high-entropy alloy nanocatalyst for enhanced alkaline hydrogen evolution reaction	27
The electronic structure of diatomic nickel oxide	27
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	27
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	27
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	27

Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	27
Signatures of pancake bonding in hydrated eumelanin	27
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	27
Magnetically assisted separation of weakly magnetic metal ions in porous media. Part 1: experiments	27
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	26
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	26
Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic appl	26
Back cover	26
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	26
Front cover	26
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	26
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	26
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	26
Searching the chemical space of hetero-atom bridged norbornadienes	26
Electric-field-induced magnetic phase transition in (Hf 2/3 Fe 1/3 ) 2	26
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	26
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	25
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	25
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	25
High temperature thermal and melting properties of uranium–neptunium and plutonium–neptunium mixed oxides: a MD simulation study	25
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	25
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	25
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	25
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	25
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes	25
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	25
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	25
A detailed study of the electronic and optical properties of germanium nanotubes	25
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	25
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	25
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	25
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	25
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	25
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	24
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	24
Metallic bonds and thermal vibration in brass	24
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	24
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	24
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	24
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	24
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	24
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	24
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	24
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	24
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	24
Infrared spectra of SinH4n−1+ions (n= 2–8): inorganic H–(Si–H)n−1hydride wires of penta-coordinated Si in 3c–2e and charge-inver	24
High-throughput screening of the transport behavior of tetragonal perovskites	24
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	24
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	23
Temperature-dependent work function, thermionic emission and bulk modulus of TiC: a study on the identification of free valence electrons and localized valence electrons and their roles played in carb	23
Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission	23
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	23
Tb3+-based multi-mode optical ratiometric thermometry	23
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	23
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	23
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	23
Inside front cover	23
Pure rotational R(0) and R(1) lines of CO in Ar baths: experimental broadening, shifting and mixing parameters in a wide pressure range versus ab initio calculations	23
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	23
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	23
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	23
Contents list	23
A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches	23
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	23
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	23
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	23
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	23
Fluorescence profiles of water droplets in stable levitating droplet clusters	23
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	23
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	23
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	23
Tunable ferrovalley semiconductors of Janus VSeCl and VSeBr	22
Engineering highly selective CO2 electroreduction in Cu-based perovskites through A-site cation manipulation	22
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	22
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	22
Probing the dynamical interaction of the para -sulfonato-calix[4]arene with an antifungal protein	22
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	22
Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H 2 O, HF, and HCl	22
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	22
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	22
Mechanisms of cesium incorporation and thermal stability in sodalite	22
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters	22
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	22
Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: a first princi	22
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	22
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	22
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	22
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	22
Tuning halogen bond donor ability: benchmarking substituent effects in fluoroiodobenzenes	22
Schottky-barrier-free plasmonic photocatalysts	22
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	22
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	22
Ultrathin liquid sheets: water gets in shape for VUV absorption	22
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	22
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	22