Physical Chemistry Chemical Physics

Article	Citations
Observation of spin-splitting energies on sp–d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model	283
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	258
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	224
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	208
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	189
Field-dependent THz transport nonlinearities in semiconductor nano structures	177
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	132
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	123
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	111
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	110
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	108
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	105
Signatures of pancake bonding in hydrated eumelanin	99
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	96
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	96
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	82
Tuning the work function of graphite nanoparticles via edge termination	81
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	80
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	78
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	78
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	78
Recent advances in modelling core-electron spectroscopy	77
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	75
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	73
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	70

Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	69
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	67
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	67
A first-principles study of water adsorbed on flat and stepped silver surfaces	66
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	66
Insightful understanding of charge transfer processes in metalated phthalocyanines	66
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	66
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	65
Proton conductivity in multi-component ABO4-type oxides	64
Energy level measurement for organic semiconductors	62
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	62
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	60
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	59
Molecular dynamics investigation of benzoic acid in confined spaces	59
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	57
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	57
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	57
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	57
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	57
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	55
A detailed study of the electronic and optical properties of germanium nanotubes	55
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	55
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	53
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	53
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	52
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	51
Inside back cover	51
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	51
Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	48
Single photon double and triple ionization of allene	48
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	48
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	47
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	46
Triphenylboroxine stability under low-energy-electron interactions	46
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	46
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	45
First-principles calculations to identify key native point defects in Sr4Al14O25	44
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	44
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	44
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	44
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	44
Metallic bonds and thermal vibration in brass	43
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	43
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	43
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	43
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	42
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	42
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	42
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	41
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	41

Giorgio Benedek: an extraordinary scientist and cultured gentleman	41
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	41
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	40
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	40
On point perforating defects in bilayer structures	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	40
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	40
Insights into 2D materials	40
An elemental ferroelectric topological insulator in ψ-bismuthene	39
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	39
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	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
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	39
Front cover	38
Back cover	38
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	38
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	38
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	38
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	38
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	38
Ultrathin liquid sheets: water gets in shape for VUV absorption	38
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	38
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	37
Revealing intrinsic spin coupling in transition metal-doped graphene	37
Exploring flat-band properties in two-dimensional M3QX7 compounds	37
Formation of carbon propeller-like molecules from starphenes under electron irradiation	37
Sorting drug conformers in enzyme active sites: the XTB way	37
Topological bands in the PdSe2 pentagonal monolayer	37
Ozone production in electron irradiated CO2:O2 ices	36
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	36
Inside front cover	36
Contents list	35
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	35
Front cover	35
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Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	35
Back cover	35
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	35
Contents list	35
Front cover	35
Back cover	35
Inside back cover	34
Inside front cover	34
Contents list	34
Back cover	34
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Contents list	34
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Front cover	34
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Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations	33
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	33
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	32
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	32
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	32
Threshold photoelectron spectroscopy of organosulfur radicals	32
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	32
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	32
Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for	32
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	32
Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein	31
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	31
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	31
211At on gold nanoparticles for targeted radionuclide therapy application	31
High-throughput screening of the transport behavior of tetragonal perovskites	31
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	31
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	31
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	31
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	31
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C	30
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	30
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	30
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	30
Front cover	30
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	30
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	30
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	30

Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	30
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy	30
Back cover	30
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	30
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	30
On the nature of noble gas – metal bond in silver aggregates	29
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	29
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	29
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	29
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	29
A novel material Cs2RbxAg1−xIn0.875Bi0.125Cl6 with a special blue shift and application for white light LED devices	29
The electronic structure of diatomic nickel oxide	29
Tunable Schottky and ohmic contacts in the Ti2NF2/α-Te van der Waals heterostructure	29
Searching the chemical space of hetero-atom bridged norbornadienes	29
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	29
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	29
Towards an atomistic understanding of polymorphism in molecular solids	29
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi2N4 monolayers	29
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	29
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes	28
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	28
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	28
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	28
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	28
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	28
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	28
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	28
Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	28
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	28
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	28
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	28
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	28
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	28
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	28
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	28
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	27
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	27
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe2	27
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	27
Molecular orientation of small carboxylates at the water–air interface	27
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	27
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	27
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	27
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	27
Proton-phosphorous connectivities revealed by high-resolution proton-detected solid-state NMR	27
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	27
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	27
Significant influence of water molecules on the SO3 + HCl reaction in the gas phase and at the air–water interface	27
A one-shot double-slice selection NMR method for biphasic systems	27
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	27
Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping	26
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	26
Interactions of limonene and carvone on titanium dioxide surfaces	26
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	26
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	26
Experimental identification of the high-lying 43Δg state of C2 in the vacuum ultraviolet region	26
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3	26
A multi-factor adjustable PtSe2/GaN van der Waals heterostructure with enhanced photocatalytic performance	26
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	26
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	26
A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring	26
Contents list	26
Design of sodium superionic conductors based on multiple crystal structure prediction methods	26
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	26
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	26
Simulation study of domain formation in a model bacterial membrane	26
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	26
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	26
Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission	25
Realization of efficient and selective NO and NO2 detection via surface functionalized h-B2S2 monolayer	25
Engineering highly selective CO2 electroreduction in Cu-based perovskites through A-site cation manipulation	25
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	25
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	25
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	25
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	25
Theoretical insights into graphenylene-based triple-atom catalysts for efficient nitrogen fixation	25
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	25
Abnormal structural transformation of tetra-n-butyl ammonium chloride + Xe clathrates and its significance for clathrate-based Xe capture and storage	25
Dual-functionalization of graphene: exploring flat bands and optical behavior	25
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	25
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	25
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	25
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	25
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	25
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	25
Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps	25
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	25
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	24
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In0.53Ga0.47As nanofilms	24
Three-dimensional hierarchical porous P,O co-doped pinecone biochar for tetracycline removal: behavior and mechanism	24
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	24
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	24
Unveiling the structure of aqueous magnesium nitrate solutions by combining X-ray diffraction and theoretical calculations	24
First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules	24
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	24