Physical Chemistry Chemical Physics

Article	Citations
Front cover	129
Inside back cover	127
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	126
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	118
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	116
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	115
Field-dependent THz transport nonlinearities in semiconductor nano structures	113
Recent advances in modelling core-electron spectroscopy	109
Contents list	107
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	106
Contents list	104
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	99
Front cover	99
Back cover	99
Contents list	89
Contents list	86
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	84
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	82
Inside front cover	81
Formation of carbon propeller-like molecules from starphenes under electron irradiation	81
Back cover	74
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	72
An elemental ferroelectric topological insulator in ψ-bismuthene	70
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	70
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	66

Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	64
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	63
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	62
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	60
Front cover	54
N-(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	54
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	54
Inside front cover	53
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	51
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	50
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	50
On the nature of noble gas – metal bond in silver aggregates	50
Exploring flat-band properties in two-dimensional M3QX7 compounds	50
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	50
Inside front cover	48
Proton conductivity in multi-component ABO4-type oxides	48
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	47
Tb3+-based multi-mode optical ratiometric thermometry	47
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	46
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	46
Fluorescence profiles of water droplets in stable levitating droplet clusters	46
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	45
Effect of protective mutation on structure and dynamics of APOE: a molecular dynamics simulation study	45
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	45
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	45
A multi-factor adjustable PtSe2/GaN van der Waals heterostructure with enhanced photocatalytic performance	44
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	44
Inside back cover	44
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	44
Phase diagram and dynamics of the edge oxidation of C 3 N monolayers in O 2 atmosphere from first-	44
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	44
Thermodynamic and kinetic studies of the hydrolysis mechanism of halide solid state electrolytes Li 3 MCl 6	44
Inside front cover	44
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	44
Front cover	42
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	41
Back cover	41
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	41
Back cover	41
Photochemistry of dibromine peroxide, BrOOBr	40
Back cover	40
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	40
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	39
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	39
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	39
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	39
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	39
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	39
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	39
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	39

High-throughput screening of the transport behavior of tetragonal perovskites	38
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	38
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	38
Contents list	38
Back cover	37
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	37
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	36
Searching the chemical space of hetero-atom bridged norbornadienes	36
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	36
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	36
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	36
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	36
Front cover	35
On point perforating defects in bilayer structures	35
Electric-field-induced magnetic phase transition in (Hf 2/3 Fe 1/3 ) 2	35
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes	35
Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic appl	35
Inside front cover	34
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	34
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	34
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	34
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	34
Tuning the work function of graphite nanoparticles via edge termination	34
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	33
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	33
The effect of four-phonon scattering on the lattice thermal conductivity of Janus WSSe and WS 2 monolayers	33
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	33
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	33
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	33
Insights into the molecular association of aqueous deep eutectic solvents using cell permeability	33
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	33
A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring	33
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	33
Sources of non-Arrhenius electron transport in bacterial nanowires	33
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	32
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	32
Threshold photoelectron spectroscopy of organosulfur radicals	32
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	32
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	32
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	32
Energy level measurement for organic semiconductors	32
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	32
Back cover	32
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	31
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	31
Correction: Atmospheric chemistry of ( Z )- and ( E )-1,2-dichloroethene: kinetics and mechanisms of the r	31
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	31
Correction: Mixing behavior of p -terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	31
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	31
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	30
Monomer and dimer pathways of earth-abundant manganese tricarbonyl pre-catalysts for CO 2 reduction studied by time-resolved IR spectroscopy	30
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	30
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	30
High-accuracy theoretical studies on the gas-phase reaction mechanisms of sulfur mustard with reactive oxygen species (OH/O 2 /HO	30
Solid- vs. liquid-state thermal decomposition: thermolysis of halogenated benzene derivatives with the 2-nitrodiazene-1- N	30
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	30
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	30
Unraveling the impact of cyclic peptide primary structure on rotaxane formation through umbrella sampling molecular dynamics simulations	30
Analysis of metal-assisted chemical etching for microscale Si structures using Arrhenius method	30
Ultrathin liquid sheets: water gets in shape for VUV absorption	30
Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H 2 O, HF, and HCl	30
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	30
Mechanisms of cesium incorporation and thermal stability in sodalite	29
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	29
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	29
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters	29
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	29
Significant influence of water molecules on the SO3 + HCl reaction in the gas phase and at the air–water interface	29
Schottky-barrier-free plasmonic photocatalysts	29
Experimental identification of the high-lying 43Δg state of C2 in the vacuum ultraviolet region	29
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	29
Oxygen vacancy-enriched Zn2SnO4 for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	28
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	28
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	28
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	28
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	28
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	28
Signatures of pancake bonding in hydrated eumelanin	28
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	28
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	28

The electronic structure of diatomic nickel oxide	28
Design of sodium superionic conductors based on multiple crystal structure prediction methods	27
IAPP surface-induced aggregation and corilagin's inhibitory effect	27
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	27
Computational insights into the diverse mechanisms in cytochrome P450 2D6-mediated primaquine metabolism	27
211At on gold nanoparticles for targeted radionuclide therapy application	27
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	27
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	27
2D correlation SERS of organic ions using AuNP films at electrified soft interfaces	27
Synergistic multi-d orbital hybridization in a PtFeCoNiMnMo high-entropy alloy nanocatalyst for enhanced alkaline hydrogen evolution reaction	27
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	27
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	27
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	27
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	27
Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation	27
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	27
Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	26
Molecular photodissociation dynamics revealed by Coulomb explosion imaging	26
Magnetically assisted separation of weakly magnetic metal ions in porous media. Part 1: experiments	26
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	26
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	26
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	26
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	26
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	26
Stoichiometric dependence of the structural and electronic properties of HfX 2(1− x )	26
Einstein–Debye model for density-functional prediction of vibrational free energies of molecular crystals	26
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<	26
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	25
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	25
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	25
Probing the dynamical interaction of the para -sulfonato-calix[4]arene with an antifungal protein	25
Structure-function correlations in graphene screen-printed electrodes: capacitive and faradaic behaviour	25
Balancing accuracy and efficiency in density functional theory studies of SiO 2 polymorphs	25
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	25
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	25
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	25
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	25
Modulating excited state via diversified electron-donating units in MR-TADF emitters: a theoretical exploration of structure–property relationships	25
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	25
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	25
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	25
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	25
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	25
SIFT-MS analysis of amines: unusually efficient O 2 addition to the radical cation product	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	24
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	24
High temperature thermal and melting properties of uranium–neptunium and plutonium–neptunium mixed oxides: a MD simulation study	24
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	24
Giant valley polarization in Janus 1T-MNY (M = Mo, W; Y = Br, Cl) monolayers: a new class of ferrovalley materials	24
Hydrophobic hydration of analgesics and diltiazem complexes explored by electrochemical impedance spectroscopy and diffusion-ordered spectroscopy	24
Energetic and structural dynamic drivers of transcription factor MycMax, Omomyc homodimer, and MaxMax recognition on DNA	24
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	24
Fano resonance in molecular junctions of spin crossover complexes	24
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	24
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	24
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	24
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	24
A simple approach to attosecond electronic chirality flips using triatomic molecules	24
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	24
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	24
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis	24
Electrochemical ammonia synthesis under ambient conditions using TM-embedded porphine-fused sheets as single-atom catalysts	24
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	24
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	24
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	24
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	24
Molecular dynamics investigation of benzoic acid in confined spaces	24
Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion	24
New insights on the structure and properties of liquid metals	24
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	24
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	23
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH 4 , CO 2 , and H	23
NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix	23
Tunable ferrovalley semiconductors of Janus VSeCl and VSeBr	23
DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO 2 /PO and TsNCO polymerizations toward polycarbonates and polyurethanes	23
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	23
Terahertz insights into liquid water physics from an experimental perspective	23
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	23
Global minimum structures and electronic stability of Pt-doped silicon clusters PtSi n (	23
Electrochemical hydrogen evolution on Ni 2 P: insights from constant-potential DFT and microkinetic modelling	23
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	23
Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling	23
Accelerated discovery of M 6 @g-N 4 catalysts for CO 2	23
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	23
Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)	23
Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities	23
Tuning halogen bond donor ability: benchmarking substituent effects in fluoroiodobenzenes	23
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	23
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	23
First-principles study of 2H-Mo2C-based MXenes under biaxial strain as Li-battery anodes	22
Dynamic chiral quenching of europium and terbium excited states	22
Bioinspired silver nanoparticles from Artemisia lerchiana as durable electrodes for next-generation supercapacitors	22
Easy-axis crystal field limit in trivalent lanthanide complexes: expected magnetization, susceptibility, magnetic torque and XMCD signatures	22
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	22