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	335
Front cover	267
Inside back cover	260
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	231
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	225
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	180
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	137
Insightful understanding of charge transfer processes in metalated phthalocyanines	133
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	120
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	116
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	114
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	113
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	112
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	111
A detailed study of the electronic and optical properties of germanium nanotubes	104
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	103
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	97
Field-dependent THz transport nonlinearities in semiconductor nano structures	91
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	90
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	90
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	89
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	86
Tuning the work function of graphite nanoparticles via edge termination	86
Recent advances in modelling core-electron spectroscopy	85
Contents list	84

Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	84
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	79
Contents list	78
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	78
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	78
Front cover	75
Front cover	74
Back cover	74
Contents list	73
Contents list	72
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	70
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	69
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	69
Ultrathin liquid sheets: water gets in shape for VUV absorption	68
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	68
Back cover	68
Inside front cover	66
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	65
Formation of carbon propeller-like molecules from starphenes under electron irradiation	64
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	64
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	64
Giorgio Benedek: an extraordinary scientist and cultured gentleman	63
Back cover	63
Contents list	63
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	62
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	62
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	60
Insights into 2D materials	59
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	57
An elemental ferroelectric topological insulator in ψ-bismuthene	57
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	56
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	56
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	55
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	55
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	54
Metallic bonds and thermal vibration in brass	54
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	54
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	53
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	52
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	52
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	51
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	51
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	51
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	51
Transient changes in aromaticity and their effect on excited-state proton transfer reactions	51
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	50
The electronic structure of diatomic nickel oxide	50
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	49
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	48
Simulation study of domain formation in a model bacterial membrane	48

Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR	48
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	48
Inside back cover	48
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	46
First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules	46
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	45
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	45
A novel material Cs2RbxAg1−xIn0.875Bi0.125Cl6 with a special blue shift and application for white light LED devices	45
Inside back cover	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
Inside front cover	44
Back cover	44
Back cover	44
Front cover	43
Back cover	43
Contents list	43
Back cover	43
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	42
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	42
An off-center endohedrally confined hydrogen molecule	42
Back cover	42
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	42
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	42
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	41
Interactions of limonene and carvone on titanium dioxide surfaces	41
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	41
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	41
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	40
Back cover	40
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	40
Topological bands in the PdSe2 pentagonal monolayer	40
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	40
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	40
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	40
Photochemistry of dibromine peroxide, BrOOBr	40
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	40
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	40
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	39
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	39
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	39
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	39
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	39
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	39
Effects of dilution in ionic liquid supercapacitors	39
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	39
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	38
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	38
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	38
Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations	38
Molecular orientation of small carboxylates at the water–air interface	38
N-(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	38
Theoretical insights into graphenylene-based triple-atom catalysts for efficient nitrogen fixation	38
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	38
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	37
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	37
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	37
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	37
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	37
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	36
Mechanisms of cesium incorporation and thermal stability in sodalite	36
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	36
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	36
Signatures of pancake bonding in hydrated eumelanin	36
Dual-functionalization of graphene: exploring flat bands and optical behavior	36
Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer	36
Acoustic shock wave-induced phase transition from an R3c-distorted rhombohedral to an R3m-rhombohedral perovskite structure: bandgap tunability and morphological evolution	36
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	36
A one-shot double-slice selection NMR method for biphasic systems	36
Front cover	36
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	36
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	36
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	36
Inside front cover	36
Ozone production in electron irradiated CO2:O2 ices	36
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	35
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	35
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	35
Exploring flat-band properties in two-dimensional M3QX7 compounds	35
Molecular dynamics investigation of benzoic acid in confined spaces	35
On the nature of noble gas – metal bond in silver aggregates	35

Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	34
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	34
Unraveling Ce3+ detection at the surface of ceria nanopowders by UPS analysis	34
Proton conductivity in multi-component ABO4-type oxides	34
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C	34
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	34
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	34
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	34
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	34
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	34
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	34
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	34
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters	34
Experimental identification of the high-lying 43Δg state of C2 in the vacuum ultraviolet region	34
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	33
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy	33
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	33
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	33
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	33
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	33
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	33
High-accuracy theoretical studies on the gas-phase reaction mechanisms of sulfur mustard with reactive oxygen species (OH/O 2 /HO	33
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	33
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	33
Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for	33
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3	32
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	32
Revealing intrinsic spin coupling in transition metal-doped graphene	32
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	32
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	32
Back cover	32
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	32
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	32
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	32
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	32
Triphenylboroxine stability under low-energy-electron interactions	32
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	32
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	32
Searching the chemical space of hetero-atom bridged norbornadienes	32
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	32
First-principles calculations to identify key native point defects in Sr4Al14O25	32
Collagen – a newly discovered major player in protein corona formation on nanoparticles	32
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	32
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	31
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	31
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	31
Front cover	31
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	31
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes	31
Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion	31
A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring	31
Electric-field-induced magnetic phase transition in (Hf 2/3 Fe 1/3 ) 2	31
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	31
Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic appl	31
Towards an atomistic understanding of polymorphism in molecular solids	30
Probing the dynamical interaction of the para -sulfonato-calix[4]arene with an antifungal protein	30
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	30
Fluorescence profiles of water droplets in stable levitating droplet clusters	30
Molecular photodissociation dynamics revealed by Coulomb explosion imaging	30
A first-principles study of water adsorbed on flat and stepped silver surfaces	30
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	30
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	30
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	30
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi2N4 monolayers	30
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	30
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	30
Design of sodium superionic conductors based on multiple crystal structure prediction methods	30
The TiNI monolayer: a two-dimensional system with promising ferroelastic, topological, and thermoelectric properties	30
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	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
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	29
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	29
Carbon support curvature modulates CO 2 activation on molybdenum carbide clusters	29
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	29
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	29
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	29
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	29
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	29
Hydration dynamics and IR spectroscopy of 4-fluorophenol	29
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	29
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	29
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	29
Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation	29
Energy level measurement for organic semiconductors	29
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	29
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	29
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis	29
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	29
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	29
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	28
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	28
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	28
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes	28
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	28
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<	28