Physical Chemistry Chemical Physics

Article	Citations
Inside back cover	134
Contents list	132
Contents list	131
Back cover	126
Contents list	121
Contents list	119
Formation of carbon propeller-like molecules from starphenes under electron irradiation	117
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	115
Exploring flat-band properties in two-dimensional M3QX7 compounds	114
On the nature of noble gas – metal bond in silver aggregates	112
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	110
Contents list	109
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	102
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	101
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	96
The effect of four-phonon scattering on the lattice thermal conductivity of Janus WSSe and WS 2 monolayers	91
Insights into the molecular association of aqueous deep eutectic solvents using cell permeability	90
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	87
Correction: Atmospheric chemistry of ( Z )- and ( E )-1,2-dichloroethene: kinetics and mechanisms of the r	84
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	83
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	75
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	74
Design of sodium superionic conductors based on multiple crystal structure prediction methods	72
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	70
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	68

SIFT-MS analysis of amines: unusually efficient O 2 addition to the radical cation product	67
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	66
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	65
Tunable ferrovalley semiconductors of Janus VSeCl and VSeBr	64
DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO 2 /PO and TsNCO polymerizations toward polycarbonates and polyurethanes	57
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	55
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	55
Experimental identification of the high-lying 43Δg state of C2 in the vacuum ultraviolet region	54
Hydrophobic hydration of analgesics and diltiazem complexes explored by electrochemical impedance spectroscopy and diffusion-ordered spectroscopy	53
Acoustic shock wave-induced phase transition from an R3c-distorted rhombohedral to an R3m-rhombohedral perovskite structure: bandgap tunability and morphological evolution	53
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	52
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	52
Accelerated discovery of M 6 @g-N 4 catalysts for CO 2	52
Dynamic distance modulation and active site separation in the Ru 1 –Ru 3 @MoS	51
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	51
Why does thionating a carbonyl molecule make it a better electron acceptor?	50
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	50
Surface sites drive Fe enrichment at reactive olivine interfaces	49
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	49
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	49
A systematic study of Prussian blue analogs as cathode materials for calcium ion batteries and interstitial water regulation: first-principles calculations	49
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	48
Back cover	48
Accurate interdomain contacts in a mixed folded protein from NMR-guided coarse-grained simulations	47
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<	47
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	47
Stoichiometric dependence of the structural and electronic properties of HfX 2(1− x )	46
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	46
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	46
High temperature thermal and melting properties of uranium–neptunium and plutonium–neptunium mixed oxides: a MD simulation study	46
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV 2 S 4 via	46
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	45
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	45
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	44
NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix	44
Dual-functionalization of graphene: exploring flat bands and optical behavior	44
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	44
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	43
Ultrathin liquid sheets: water gets in shape for VUV absorption	43
Unsaturated C 6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition	43
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calc	43
Structure-function correlations in graphene screen-printed electrodes: capacitive and faradaic behaviour	42
Energetic and structural dynamic drivers of transcription factor MycMax, Omomyc homodimer, and MaxMax recognition on DNA	42
Nitrogen adsorption on Nb 2 C 6 H 4 +	42
Electrochemical hydrogen evolution on Ni 2 P: insights from constant-potential DFT and microkinetic modelling	41
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	40
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	40
Infrared spectra of Si n H 4	40
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	40
An elemental ferroelectric topological insulator in ψ-bismuthene	40

Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	40
Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)	39
The modulated oxygen evolution reaction performance of LaFeO 3 with abundant electronic structures via	38
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	38
Back cover	38
Fluorescence profiles of water droplets in stable levitating droplet clusters	38
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	38
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO 2 using a bisector- x	38
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	38
Effect of protective mutation on structure and dynamics of APOE: a molecular dynamics simulation study	38
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu( vi )-oxalate system	38
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	38
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	37
Tuning halogen bond donor ability: benchmarking substituent effects in fluoroiodobenzenes	37
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	37
First-principles study of 2H-Mo 2 C-based MXenes under biaxial strain as Li-battery anodes	37
A simple approach to attosecond electronic chirality flips using triatomic molecules	37
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	36
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH 4 , CO 2 , and H	36
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	36
Oxygen migration performance of LaFeO 3 perovskite-type oxygen carriers with Sr doping	35
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	35
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	35
Inside back cover	35
Engineering highly selective CO 2 electroreduction in Cu-based perovskites through A-site cation manipulation	35
Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic appl	35
Inside front cover	35
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	34
Quantum study of the rovibrational relaxation of HF by collision with 4 He on a new potential energy surface	34
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	34
Metallic bonds and thermal vibration in brass	34
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	34
Prediction of superhard C 1+ x N	33
Tuning the work function of graphite nanoparticles via edge termination	33
Fano resonance in molecular junctions of spin crossover complexes	33
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	33
Significant influence of water molecules on the SO 3 + HCl reaction in the gas phase and at the air–water interface	33
Back cover	33
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	33
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	33
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	33
Inside front cover	33
N -(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	33
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide) 10 : a molecular dynamics simulation study	33
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	33
Electric-field-induced magnetic phase transition in (Hf 2/3 Fe 1/3 ) 2	33
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	32
Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation	32
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	32
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	32
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	32
Mn-based noble metal-free electrocatalysts: advancing the OER and the ORR through innovation and future insights	32
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	32
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa 2 O 4 :Cr	32
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	32
Interfacial interactions of doped-Ti 3 C 2 MXene/MAPbI 3	32
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	32
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1 H -1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	32
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis	32
Threshold photoelectron spectroscopy of organosulfur radicals	32
Front cover	32
A novel sp 3 carbon allotrope with 4+5+6+7+8 odd–even ring	31
Computational insights into the diverse mechanisms in cytochrome P450 2D6-mediated primaquine metabolism	31
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	31
Probing the dynamical interaction of the para -sulfonato-calix[4]arene with an antifungal protein	31
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	31
Front cover	31
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	31
Giant valley polarization in Janus 1T-MNY (M = Mo, W; Y = Br, Cl) monolayers: a new class of ferrovalley materials	31
DFT investigation of the dissolution trends of NiTi alloys with the B 2 and B19′ phases during the initial oxidation stage	30
Solid- vs. liquid-state thermal decomposition: thermolysis of halogenated benzene derivatives with the 2-nitrodiazene-1- N	30
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	30
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	30
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	30
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La 0.7 Sr 0.3	30
SnO 2 /Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lit	29
Construction of a novel S-type γ-Bi 2 O 3 /CeO 2	29
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	29
Tb 3+ -based multi-mode optical ratiometric thermometry	29
Recent advances in modelling core-electron spectroscopy	29

Back cover	28
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	28
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	28
Schottky-barrier-free plasmonic photocatalysts	28
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	28
Nanoplastics penetration across the blood–brain barrier	28
Back cover	28
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	28
Global minimum structures and electronic stability of Pt-doped silicon clusters PtSi n (	28
NaBiF 4 :Yb 3+ ,Tm 3+ submicron particles as lu	28
Carbon support curvature modulates CO 2 activation on molybdenum carbide clusters	28
A computational protocol for 15 N NMR parameter prediction in aqueous peptide ensembles using optimized DFT methods	28
To dimerize or not: para -aminothiophenol on a bismuth heterostructure	28
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	27
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	27
TiB 4 and SrB 8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion	27
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	27
Sources of non-Arrhenius electron transport in bacterial nanowires	27
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	27
Electronic properties and collision cross sections of AgO k H	27
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	27
Back cover	27
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	27
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	27
Inside front cover	27
Signatures of pancake bonding in hydrated eumelanin	27
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	27
Balancing accuracy and efficiency in density functional theory studies of SiO 2 polymorphs	27
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	27
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	27
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In 0.53 Ga 0.47	27
On point perforating defects in bilayer structures	26
Terahertz insights into liquid water physics from an experimental perspective	26
Field-dependent THz transport nonlinearities in semiconductor nano structures	26
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	26
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	26
New insights on the structure and properties of liquid metals	26
Monomer and dimer pathways of earth-abundant manganese tricarbonyl pre-catalysts for CO 2 reduction studied by time-resolved IR spectroscopy	26
Correction: Mixing behavior of p -terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	26
Phase diagram and dynamics of the edge oxidation of C 3 N monolayers in O 2 atmosphere from first-	26
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	26
Mechanisms of cesium incorporation and thermal stability in sodalite	26
Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling	26
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes	26
A multi-factor adjustable PtSe 2 /GaN van der Waals heterostructure with enhanced photocatalytic performance	26
Searching the chemical space of hetero-atom bridged norbornadienes	26
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	26
Inside back cover	26
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	26
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	26
Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission	26
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	26
211 At on gold nanoparticles for targeted radionuclide therapy application	26
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	26
First-principles studies on the electronic and contact properties of monolayer Ga 2 STe–metal contacts	26
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	26
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	26
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3 Σ − and CNN	26
n-Type doping of BiVO 4 with different F-doped concentrations for improving the electronic character of BiVO 4	25
The impact of anion mixing on Li + coordination and transport properties in pyrrolidinium-based ionic liquid electrolytes	25
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	25
Thermodynamic and kinetic studies of the hydrolysis mechanism of halide solid state electrolytes Li 3 MCl 6	25
Molecular dynamics investigation of benzoic acid in confined spaces	25
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	25
A detailed study of the electronic and optical properties of germanium nanotubes	25
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	25
Realization of efficient and selective NO and NO 2 detection via surface functionalized h-B	25
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	25
Oxygen vacancy-enriched Zn 2 SnO 4 for aliphatic alcohol sensing and enhanced selectivity towards	25
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	25
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	24
Unraveling the impact of cyclic peptide primary structure on rotaxane formation through umbrella sampling molecular dynamics simulations	24
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	24
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu 3 TaS 4	24
Unravelling molecular interaction of the uranyl( vi ) complex with bovine serum albumin	24
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	24
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	24
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	24
High-throughput screening of the transport behavior of tetragonal perovskites	24
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	24
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	24
Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H 2 O, HF, and HCl	24
Synergistic multi-d orbital hybridization in a PtFeCoNiMnMo high-entropy alloy nanocatalyst for enhanced alkaline hydrogen evolution reaction	24
A silicon single atom anchored on an α-BS monolayer for efficient electrocatalytic nitric oxide reduction to ammonia	24
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	24
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	24
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	24
Direct reduction of NO into N 2 catalyzed by fullerene-supported rhodium clusters	24
Front cover	24
Photochemistry of dibromine peroxide, BrOOBr	24
Modulating excited state via diversified electron-donating units in MR-TADF emitters: a theoretical exploration of structure–property relationships	24
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	24
All-inorganic halide perovskite CsPbBr 3 : a DFT study of a self-powered formaldehyde sensor	24
Magnetically assisted separation of weakly magnetic metal ions in porous media. Part 1: experiments	24
Capturing CO 2 by ceria and ceria–zirconia nanomaterials of different origin	24