Physical Chemistry Chemical Physics

Article	Citations
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	296
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	260
Single photon double and triple ionization of allene	226
Front cover	220
Inside back cover	200
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	178
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	134
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	125
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	112
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	112
Insightful understanding of charge transfer processes in metalated phthalocyanines	110
Energy level measurement for organic semiconductors	107
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	107
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	99
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	97
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	90
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	84
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	83
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	83
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	83
A detailed study of the electronic and optical properties of germanium nanotubes	80
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	80
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	79
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	75
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	74

A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	74
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	71
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	69
Field-dependent THz transport nonlinearities in semiconductor nano structures	68
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	67
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	67
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	67
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	67
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	66
Signatures of pancake bonding in hydrated eumelanin	65
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	64
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	64
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	64
Tuning the work function of graphite nanoparticles via edge termination	62
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	61
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	61
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	60
Recent advances in modelling core-electron spectroscopy	60
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	57
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	57
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	57
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	57
Contents list	56
Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion	55
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	55
Fluorescence profiles of water droplets in stable levitating droplet clusters	53
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	53
Contents list	51
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	50
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	49
Front cover	48
Back cover	48
Contents list	48
Front cover	48
Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps	47
Contents list	47
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	47
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	47
Pure rotational R(0) and R(1) lines of CO in Ar baths: experimental broadening, shifting and mixing parameters in a wide pressure range versus ab initio calculations	46
Hydration dynamics and IR spectroscopy of 4-fluorophenol	46
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	46
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	45
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	45
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	45
Back cover	44
Ultrathin liquid sheets: water gets in shape for VUV absorption	44
Exploring flat-band properties in two-dimensional M3QX7 compounds	43
Inside front cover	43
Revealing intrinsic spin coupling in transition metal-doped graphene	43
Sorting drug conformers in enzyme active sites: the XTB way	43

Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	43
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	42
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	42
Contents list	41
Formation of carbon propeller-like molecules from starphenes under electron irradiation	41
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	41
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	41
Back cover	41
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	41
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	41
Topological bands in the PdSe2 pentagonal monolayer	41
Giorgio Benedek: an extraordinary scientist and cultured gentleman	41
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	41
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	40
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	40
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	39
On point perforating defects in bilayer structures	39
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	39
An elemental ferroelectric topological insulator in ψ-bismuthene	39
Insights into 2D materials	39
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	39
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	38
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	38
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	38
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	38
Triphenylboroxine stability under low-energy-electron interactions	38
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	38
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	38
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	38
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	38
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	37
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	37
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	37
Metallic bonds and thermal vibration in brass	37
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	37
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	37
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	37
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	36
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	36
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	36
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	36
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	36
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	35
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	35
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	35
Silent transcription intervals and translational bursting lead to diverse phenotypic switching	35
Photochemistry of dibromine peroxide, BrOOBr	35
The electronic structure of diatomic nickel oxide	35
Engineering highly selective CO2 electroreduction in Cu-based perovskites through A-site cation manipulation	35
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	35
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	34
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	34
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	34
Fano resonance in molecular junctions of spin crossover complexes	34
Back cover	34
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	34
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	34
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	34
Front cover	34
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	33
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	33
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	33
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	33
Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	33
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	33
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	33
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	33
Ozone production in electron irradiated CO2:O2 ices	32
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	32
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	32
N-(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	32
A one-shot double-slice selection NMR method for biphasic systems	32
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	32
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	32
Molecular orientation of small carboxylates at the water–air interface	31
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	31
Transient changes in aromaticity and their effect on excited-state proton transfer reactions	31
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	31
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	31
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe2	31

Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	31
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	31
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	31
Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR	31
Significant influence of water molecules on the SO3 + HCl reaction in the gas phase and at the air–water interface	31
Low-cost pentagonal NiX2 (X = S, Se, and Te) monolayers with strong anisotropy as potential thermoelectric materials	31
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	31
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	30
Microstrain effects of laser-ablated Au nanoparticles in enhancing CZTS-based 1 Sun photodetector devices	30
Unveiling the structure of aqueous magnesium nitrate solutions by combining X-ray diffraction and theoretical calculations	30
Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping	30
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	30
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	30
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	30
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	30
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	30
Carbon Support Curvature Modulates CO2 Activation on Molybdenum Carbide Clusters	30
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	30
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	30
Schottky-barrier-free plasmonic photocatalysts	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
Effects of dilution in ionic liquid supercapacitors	30
Tb3+-based multi-mode optical ratiometric thermometry	29
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	29
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	29
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	29
Palladium-catalyzed generation of CO from formic acid for alkoxycarbonylation of internal alkenes involves a PTSA-assisted NH–Pd mechanism: a DFT mechanistic study	29
Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process	29
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	29
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	29
First-principles calculations to identify key native point defects in Sr4Al14O25	29
Dual-functionalization of graphene: exploring flat bands and optical behavior	29
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	29
Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer	29
A first-principles study of water adsorbed on flat and stepped silver surfaces	29
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	28
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	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
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	28
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	28
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	28
Mechanisms of cesium incorporation and thermal stability in sodalite	28
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes	28
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	28
Oxygen migration performance of LaFeO3 perovskite-type oxygen carriers with Sr doping	28
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	28
Acoustic shock wave-induced phase transition from an R3c-distorted rhombohedral to an R3m-rhombohedral perovskite structure: bandgap tunability and morphological evolution	28
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	28
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	28
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	27
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	27
Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations	27
Inside front cover	27
The excited-state dynamics of the radical anions of cyanoanthracenes	27
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	27
Front cover	27
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	27
Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities	27
211At on gold nanoparticles for targeted radionuclide therapy application	27
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	27
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	27
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	27
Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation	27
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	27
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	27
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	27
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	27
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	27
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	27
Molecular dynamics investigation of benzoic acid in confined spaces	27
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	27
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	26
Why does thionating a carbonyl molecule make it a better electron acceptor?	26
Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	26
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	26
Inside back cover	26
Front cover	26
Back cover	26
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	26
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	26
Ultrafast electron transfer at the interface of gold nanoparticles and methylene blue molecular adsorbates	26
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	26
Oxygen vacancy-enriched Zn2SnO4 for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	26
Back cover	26
Contents list	26
Back cover	26
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	26
Interfacial interactions of doped-Ti3C2 MXene/MAPbI3 heterostructures: surfaces and the theoretical approach	26
Collagen – a newly discovered major player in protein corona formation on nanoparticles	26
Unraveling Ce3+ detection at the surface of ceria nanopowders by UPS analysis	26
Back cover	26
Inside front cover	26
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The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	26
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	25