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	262
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	255
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	221
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	195
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	180
Field-dependent THz transport nonlinearities in semiconductor nano structures	176
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	123
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	119
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	109
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	108
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	106
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV2S4via electrostatic doping	103
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	92
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	87
Signatures of pancake bonding in hydrated eumelanin	85
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	78
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	76
Tuning the work function of graphite nanoparticles via edge termination	73
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	73
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	73
Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for	72
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	71
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems	71
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	68
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	66

Recent advances in modelling core-electron spectroscopy	65
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	65
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	63
Transient changes in aromaticity and their effect on excited-state proton transfer reactions	62
Reaction–diffusion phenomena in antagonistic bipolar diffusion fields	62
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	61
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	60
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	58
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	57
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	56
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	56
211At on gold nanoparticles for targeted radionuclide therapy application	54
Fluorescence profiles of water droplets in stable levitating droplet clusters	54
Molecular orientation of small carboxylates at the water–air interface	54
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	53
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	52
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	51
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	51
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	50
A first-principles study of water adsorbed on flat and stepped silver surfaces	50
Electronic properties and collision cross sections of AgOkHm± (k, m = 1–4) aerosol ionic clusters	50
Insightful understanding of charge transfer processes in metalated phthalocyanines	50
Collagen – a newly discovered major player in protein corona formation on nanoparticles	49
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	48
Proton conductivity in multi-component ABO4-type oxides	47
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	47
Energy level measurement for organic semiconductors	47
Molecular dynamics investigation of benzoic acid in confined spaces	46
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	46
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	46
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	45
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	44
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	44
An off-center endohedrally confined hydrogen molecule	43
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	43
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	43
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	42
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	42
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	42
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	42
Gamma-induced stress, strain and p-type doping in MBE-grown thin film MoTe2	41
A detailed study of the electronic and optical properties of germanium nanotubes	40
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	40
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	40
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	40
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	40
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	39
Inside back cover	39
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	38
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	38

Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	38
Single photon double and triple ionization of allene	38
Triphenylboroxine stability under low-energy-electron interactions	37
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	37
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	37
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	37
First-principles calculations to identify key native point defects in Sr4Al14O25	37
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	37
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	37
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	37
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	36
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	36
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	36
Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy	36
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	36
Insights into the crucial role of a Zn promoter for methanol dehydrogenation to methyl formate over Cu(111) catalysts	36
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	35
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	35
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	35
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	35
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	35
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	35
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	35
Metallic bonds and thermal vibration in brass	35
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	34
Giorgio Benedek: an extraordinary scientist and cultured gentleman	34
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	34
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	34
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	34
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	34
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	34
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	33
On point perforating defects in bilayer structures	33
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	33
Insights into 2D materials	33
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	33
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	33
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	33
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	33
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	33
A computational study on strontium ion modified hydroxyapatite–fibronectin interactions	32
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	32
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	32
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	32
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	32
An elemental ferroelectric topological insulator in ψ-bismuthene	32
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	32
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	31
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	31
Front cover	31
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	31
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	31
Ultrathin liquid sheets: water gets in shape for VUV absorption	31
Back cover	31
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	30
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	30
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	30
DFT investigation of the dissolution trends of NiTi alloys with the B2 and B19′ phases during the initial oxidation stage	30
Formation of carbon propeller-like molecules from starphenes under electron irradiation	30
Silver nanoparticles, nanoneedles and nanorings: impact of electromagnetic near-field on surface-enhanced Raman scattering	30
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	30
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	30
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	30
Oxygen vacancy-enriched Zn2SnO4 for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	30
Topological bands in the PdSe2 pentagonal monolayer	30
Exploring flat-band properties in two-dimensional M3QX7 compounds	29
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	29
A local point of view of the Cu(100) → NiTPP charge transfer at the NiTPP/Cu(100) interface	29
Revealing intrinsic spin coupling in transition metal-doped graphene	29
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	29
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	29
Ozone production in electron irradiated CO2:O2 ices	29
Inside front cover	29
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH4, CO2, and H2 gas hydrates	29
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	28
Effect of alkali metal cations on network rearrangement in polyisoprene ionomers	28
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	28
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	28
Contents list	28
Contents list	28

Sorting drug conformers in enzyme active sites: the XTB way	28
Why does thionating a carbonyl molecule make it a better electron acceptor?	28
Molecular photodissociation dynamics revealed by Coulomb explosion imaging	28
Contents list	28
Low-cost pentagonal NiX2 (X = S, Se, and Te) monolayers with strong anisotropy as potential thermoelectric materials	28
Engineering highly selective CO2 electroreduction in Cu-based perovskites through A-site cation manipulation	28
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	27
Front cover	27
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	27
Back cover	27
Back cover	27
Front cover	27
UV resonance Raman spectroscopy of weakly hydrogen-bonded water in the liquid phase and on ice and snow surfaces	27
Back cover	27
Inside back cover	27
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	27
Back cover	27
Back cover	27
Back cover	27
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	27
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	26
Inside front cover	26
Back cover	26
On the structure and electronic properties of Ptn clusters: new most stable structures for n = 16–17	26
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	26
Capturing CO2 by ceria and ceria–zirconia nanomaterials of different origin	26
Front cover	26
Back cover	26
Contents list	26
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	26
Contents list	26
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	26
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	26
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	26
High-throughput screening of the transport behavior of tetragonal perovskites	25
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	25
The excited-state dynamics of the radical anions of cyanoanthracenes	25
TiB4 and SrB8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion batteries	25
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	25
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	25
First principles molecular dynamics calculations of the mechanical properties of endofullerenes containing noble gas atoms or small molecules	25
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	25
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	25
A polypropylene (PP) supported solid polymer electrolyte enables high-stability organic lithium batteries at low temperature	24
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	24
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C	24
Back cover	24
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	24
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	24
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	24
Fano resonance in molecular junctions of spin crossover complexes	24
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	24
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy	24
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	24
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	24
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	24
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	24
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	24
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	24
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	24
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	24
Front cover	24
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	24
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	24
Silent transcription intervals and translational bursting lead to diverse phenotypic switching	24
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	23
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	23
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	23
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	23
The electronic structure of diatomic nickel oxide	23
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	23
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	23
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi2N4 monolayers	23
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	23
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	23
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3	23
Towards an atomistic understanding of polymorphism in molecular solids	23
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	23
Hydration dynamics and IR spectroscopy of 4-fluorophenol	23
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	23
Tunable Schottky and ohmic contacts in the Ti2NF2/α-Te van der Waals heterostructure	23
First principles study of B7N5 as a high capacity electrode material for K-ion batteries	23
On the nature of noble gas – metal bond in silver aggregates	23
Unravelling molecular interaction of the uranyl(vi) complex with bovine serum albumin	23
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	23
A novel material Cs2RbxAg1−xIn0.875Bi0.125Cl6 with a special blue shift and application for white light LED devices	23
Searching the chemical space of hetero-atom bridged norbornadienes	23
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	23
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	23
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	22
Interactions of limonene and carvone on titanium dioxide surfaces	22
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	22
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	22
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	22
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	22