Physical Chemistry Chemical Physics

Article	Citations
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	314
Front cover	263
Inside back cover	235
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	229
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	210
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	178
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	136
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	126
Insightful understanding of charge transfer processes in metalated phthalocyanines	114
Energy level measurement for organic semiconductors	113
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	111
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	111
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	109
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	103
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	102
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	93
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	90
A detailed study of the electronic and optical properties of germanium nanotubes	85
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	84
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	83
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	83
Field-dependent THz transport nonlinearities in semiconductor nano structures	81
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	80
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	79
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	79

Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	74
Signatures of pancake bonding in hydrated eumelanin	74
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	72
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	72
Tuning the work function of graphite nanoparticles via edge termination	72
Recent advances in modelling core-electron spectroscopy	70
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	69
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	69
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	67
Contents list	67
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	67
Contents list	66
Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion	66
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	65
Front cover	62
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	62
Back cover	61
Contents list	60
Front cover	60
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	59
Contents list	59
Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps	59
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	59
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	56
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	56
Hydration dynamics and IR spectroscopy of 4-fluorophenol	56
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	55
Ultrathin liquid sheets: water gets in shape for VUV absorption	53
Back cover	51
Exploring flat-band properties in two-dimensional M3QX7 compounds	51
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	51
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	50
Inside front cover	50
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	50
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	50
Contents list	49
Back cover	49
Formation of carbon propeller-like molecules from starphenes under electron irradiation	49
Giorgio Benedek: an extraordinary scientist and cultured gentleman	49
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	48
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	48
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	48
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	47
Insights into 2D materials	47
On point perforating defects in bilayer structures	47
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	46
An elemental ferroelectric topological insulator in ψ-bismuthene	46
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	45
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	44
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	44

Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	44
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	44
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	44
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	43
Metallic bonds and thermal vibration in brass	43
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	43
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	43
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	42
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	42
Ultrafast electron transfer at the interface of gold nanoparticles and methylene blue molecular adsorbates	42
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	42
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	42
Front cover	41
Inside back cover	41
Back cover	41
Inside front cover	41
Contents list	41
Back cover	41
Back cover	40
Back cover	40
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	40
Back cover	40
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	39
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	39
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	39
An off-center endohedrally confined hydrogen molecule	39
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters	39
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	39
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	38
Back cover	38
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	38
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	38
Photochemistry of dibromine peroxide, BrOOBr	38
Fano resonance in molecular junctions of spin crossover complexes	38
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	38
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	38
Silent transcription intervals and translational bursting lead to diverse phenotypic switching	38
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	38
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	37
Interactions of limonene and carvone on titanium dioxide surfaces	37
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	37
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	37
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	37
Revealing intrinsic spin coupling in transition metal-doped graphene	37
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	36
Molecular dynamics investigation of benzoic acid in confined spaces	36
Topological bands in the PdSe2 pentagonal monolayer	36
Effects of dilution in ionic liquid supercapacitors	36
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	35
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	35
Single photon double and triple ionization of allene	35
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	35
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	35
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	35
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	35
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	35
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	34
Nontrivial spectral band progressions in electronic circular dichroism spectra of carbohelicenes revealed by linear response calculations	34
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	34
Electric-field-induced magnetic phase transition in (Hf2/3Fe1/3)2COF	34
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	34
A multi-factor adjustable PtSe2/GaN van der Waals heterostructure with enhanced photocatalytic performance	34
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	34
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<	34
Why does thionating a carbonyl molecule make it a better electron acceptor?	34
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	34
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	34
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	34
Tb3+-based multi-mode optical ratiometric thermometry	34
The excited-state dynamics of the radical anions of cyanoanthracenes	33
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	33
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi2N4 monolayers	33
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	33
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	33
Theoretical insights into graphenylene-based triple-atom catalysts for efficient nitrogen fixation	33
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	33
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	33
Schottky-barrier-free plasmonic photocatalysts	33
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	33
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	32

Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	32
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	32
Front cover	32
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	32
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	32
Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	32
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	32
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	32
N-(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	31
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe2	31
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	31
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	31
Significant influence of water molecules on the SO3 + HCl reaction in the gas phase and at the air–water interface	31
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	31
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	31
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	31
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	31
Molecular orientation of small carboxylates at the water–air interface	31
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	31
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	31
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	31
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	31
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	31
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	31
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	31
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	30
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	30
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	30
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	30
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	30
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	30
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	30
Acoustic shock wave-induced phase transition from an R3c-distorted rhombohedral to an R3m-rhombohedral perovskite structure: bandgap tunability and morphological evolution	30
Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer	30
Mechanisms of cesium incorporation and thermal stability in sodalite	30
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	30
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	30
Dual-functionalization of graphene: exploring flat bands and optical behavior	30
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	30
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	30
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	30
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	29
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	29
A one-shot double-slice selection NMR method for biphasic systems	29
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	29
Front cover	29
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	29
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	29
On the Diffusion Mechanism of Some Superalkali Metal Clusters Adsorbed on Single-Layered Boron Nitride Flakes	29
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	29
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	29
Inside front cover	29
Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping	29
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	28
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	28
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	28
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	28
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	28
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	28
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	28
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy	28
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	28
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	28
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	28
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	28
Towards an atomistic understanding of polymorphism in molecular solids	28
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	28
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C	28
Oxygen vacancy-enriched Zn2SnO4 for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	28
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	28
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	28
On the nature of noble gas – metal bond in silver aggregates	28
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3	28
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	28
Back cover	28
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	28
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	27
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	27
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	27
High-throughput screening of the transport behavior of tetragonal perovskites	27
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH4, CO2, and H2 gas hydrates	27
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	27
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	27
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	27
Searching the chemical space of hetero-atom bridged norbornadienes	27
Mn-based noble metal-free electrocatalysts: advancing the OER and the ORR through innovation and future insights	27
Design of sodium superionic conductors based on multiple crystal structure prediction methods	27
Electrochemical ammonia synthesis under ambient conditions using TM-embedded porphine-fused sheets as single-atom catalysts	27
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	27
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	27
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	27
Threshold photoelectron spectroscopy of organosulfur radicals	27
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	27
A computational study on strontium ion modified hydroxyapatite–fibronectin interactions	27
Ozone production in electron irradiated CO2:O2 ices	27