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	273
Silver nanoparticle-decorated NiFe2O4/CuWO4 heterostructure electrocatalyst for oxygen evolution reactions	256
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame	223
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	199
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	185
Field-dependent THz transport nonlinearities in semiconductor nano structures	176
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	127
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	122
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	110
A single carbon nanotube-entangled high-performance buckypaper with tunable fracture mode	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	104
Signatures of pancake bonding in hydrated eumelanin	95
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	94
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	90
An accurate full-dimensional H4O potential energy surface and dynamics of an exchange reaction	80
Tuning the work function of graphite nanoparticles via edge termination	79
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	77
Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro-Gly containing oligopeptides	77
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	75
Nitrogen adsorption on Nb2C6H4+ cations: the important role of benzyne (ortho-C6H4)	74
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	74
A self-assembled coordination cage enhances the reactivity of confined amides via mechanical bond-twisting	73
Recent advances in modelling core-electron spectroscopy	73
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	67

ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	67
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	66
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	66
All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor	66
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	64
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	63
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	62
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17O and 15N NMR	60
Collagen – a newly discovered major player in protein corona formation on nanoparticles	59
A first-principles study of water adsorbed on flat and stepped silver surfaces	59
Insightful understanding of charge transfer processes in metalated phthalocyanines	59
A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B	58
Energy level measurement for organic semiconductors	57
Proton conductivity in multi-component ABO4-type oxides	57
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	56
Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation	56
Molecular dynamics investigation of benzoic acid in confined spaces	54
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	54
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	52
Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid	52
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	51
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	51
An off-center endohedrally confined hydrogen molecule	51
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3Σ− and CNN 3Σ− in astrophysical environments	51
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	51
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	50
A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation	48
A detailed study of the electronic and optical properties of germanium nanotubes	48
Inside back cover	47
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	47
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	47
Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces	46
Single photon double and triple ionization of allene	44
Plasmon resonance and enhanced near-field of anisotropic nanoparticle systems: unified analysis by factorization of light-excited dipole distribution	44
Magnetic and magnetocaloric effect study of a polycrystalline Gd0.5Sr0.5−xCaxMnO3 compound	43
Triphenylboroxine stability under low-energy-electron interactions	43
Molecular dynamics simulations of the impurity effect on packing structures, local stresses, and thermodynamics of Ih silver clusters	43
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	43
Morphological transitions of micelles induced by the block arrangements of copolymer blocks: dissipative particle dynamics simulation	43
Synergistically improving the thermoelectric and mechanical performance for p-type MnGe1−xSbxTe2 alloys	43
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem	42
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	42
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries	41
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	40
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	40
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	40
First-principles calculations to identify key native point defects in Sr4Al14O25	40
Metallic bonds and thermal vibration in brass	39
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	39
Unimolecular and water reactions of oxygenated and unsaturated Criegee intermediates under atmospheric conditions	39

Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(iii)-complexes: a mechanistic insight	39
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks	39
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	39
The modulated oxygen evolution reaction performance of LaFeO3 with abundant electronic structures via a design of stoichiometry offset	39
Photoelectrical properties of integrated photodetectors based on bilayer graphene quantum dots with asymmetric metal contacts: a NEGF-DFT study	39
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	38
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	38
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	38
Giorgio Benedek: an extraordinary scientist and cultured gentleman	38
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	38
An elemental ferroelectric topological insulator in ψ-bismuthene	37
Insights into 2D materials	37
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	37
Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociation versus electron detachment following UV excitation	37
Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons	37
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	37
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	37
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	37
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	37
A computational study on strontium ion modified hydroxyapatite–fibronectin interactions	37
On point perforating defects in bilayer structures	37
SnO2/Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lithium-ion storage	37
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	37
First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts	36
Front cover	36
Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory	36
To dimerize or not:para-aminothiophenol on a bismuth heterostructure	35
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	35
Back cover	35
Correction: Mixing behavior of p-terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	35
Correction: Atmospheric chemistry of (Z)- and (E)-1,2-dichloroethene: kinetics and mechanisms of the reactions with Cl atoms, OH radicals, and O3	35
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	35
Ultrathin liquid sheets: water gets in shape for VUV absorption	35
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	34
Topological bands in the PdSe2 pentagonal monolayer	34
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	34
Ozone production in electron irradiated CO2:O2 ices	34
Formation of carbon propeller-like molecules from starphenes under electron irradiation	34
Sorting drug conformers in enzyme active sites: the XTB way	34
Revealing intrinsic spin coupling in transition metal-doped graphene	34
Exploring flat-band properties in two-dimensional M3QX7 compounds	34
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	34
Inside front cover	33
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	33
Pronounced excitonic effects in two-dimensional fullerene-based monolayer materials	33
Contents list	33
Contents list	33
Dynamical symmetries and selection rules in high-harmonic generation spectroscopy of nonlinear molecules	33
Contents list	33
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	33
Front cover	32
Back cover	32
Back cover	32
Back cover	32
Back cover	32
Front cover	32
Back cover	32
Front cover	31
Inside back cover	31
Inside front cover	31
Contents list	31
Back cover	31
Back cover	30
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl2/t-BuCl with bis(2-chloroethyl)ether in hexanes	30
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	30
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	30
Back cover	30
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	30
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases	30
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	30
Effects of the chain length of nonaromatic epoxy resins on thermomechanical and optical properties: experiments, and ab initio and molecular dynamics simulations	30
Contents list	30
Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy	30
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	30
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	29
Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site	29
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	29
Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein	29
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	29
Fano resonance in molecular junctions of spin crossover complexes	29

Unveiling the structure of aqueous magnesium nitrate solutions by combining X-ray diffraction and theoretical calculations	29
Threshold photoelectron spectroscopy of organosulfur radicals	29
Which DFT factors influence the accuracy of 1H, 13C and 195Pt NMR chemical shift predictions in organopolymetallic square-planar complexes? New scaling parameters for	29
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	28
Front cover	28
NaBiF4:Yb3+,Tm3+submicron particles as luminescent probes forin vitroimaging of cells	28
Low-pressure and nascent yields of stabilized Criegee intermediates CH2OO and CH3CHOO in ozonolysis of propene	28
Photochemistry of dibromine peroxide, BrOOBr	28
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	28
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	28
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	28
High-throughput screening of the transport behavior of tetragonal perovskites	28
211At on gold nanoparticles for targeted radionuclide therapy application	28
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	28
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	28
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	28
Ultrafast study of substituted-position-dependent excited-state evolution in benzophenone-carbazole dyads	28
Silver nanoparticles, nanoneedles and nanorings: impact of electromagnetic near-field on surface-enhanced Raman scattering	28
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	28
First-principles study of 2H-Mo2C-based MXenes under biaxial strain as Li-battery anodes	27
Contents list	27
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	27
Structures and bonding properties of lithium polysulfide clusters LiSn−/0 (n = 3–5) and Li2S4−/0: size-selected anion photoelectron	27
Back cover	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
Interfacial interactions of doped-Ti3C2 MXene/MAPbI3 heterostructures: surfaces and the theoretical approach	27
Experimental identification of the high-lying 43Δg state of C2 in the vacuum ultraviolet region	27
Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C	27
Synergistic effect of Ag@CN with BiVO4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	27
Oxygen vacancy-enriched Zn2SnO4 for aliphatic alcohol sensing and enhanced selectivity towards n-butanol	27
Photo-induced ligand substitution of Cr(CO)6 in 1-pentanol probed by time resolved X-ray absorption spectroscopy	27
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO3: role of cationic environments and cooperativity	27
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	27
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	27
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	26
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	26
Nitric oxide electrochemical reduction reaction on transition metal-doped MoSi2N4 monolayers	26
Searching the chemical space of hetero-atom bridged norbornadienes	26
Silent transcription intervals and translational bursting lead to diverse phenotypic switching	26
Surface sensitive infrared spectroelectrochemistry using palladium electrodeposited on ITO-modified internal reflection elements	26
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	26
Hydration dynamics and IR spectroscopy of 4-fluorophenol	26
First-principles analysis of the photocurrent in a monolayer α-selenium p–n junction optoelectronic device	26
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	26
Tunable Schottky and ohmic contacts in the Ti2NF2/α-Te van der Waals heterostructure	26
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	26
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	26
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase	25
Thermoelectric, spin-dependent optical and quantum transport properties of 2D half-metallic Co2Se3	25
The electronic structure of diatomic nickel oxide	25
A novel material Cs2RbxAg1−xIn0.875Bi0.125Cl6 with a special blue shift and application for white light LED devices	25
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity	25
Towards an atomistic understanding of polymorphism in molecular solids	25
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	25
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	25
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	25
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	25
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids	25
On the nature of noble gas – metal bond in silver aggregates	25
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	25
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	25
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	25
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu3TaS4: a first-principles study	25
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	25
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	25
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	25
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	24
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	24
Simulation study of domain formation in a model bacterial membrane	24
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	24
Mass transfer analysis of boron-doped carbon nanotube cathodes for dual-electrolyte lithium–air batteries	24
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	24
A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring	24
Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping	24
A multi-factor adjustable PtSe2/GaN van der Waals heterostructure with enhanced photocatalytic performance	24
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	24
Dimer photofragmentation and cation ejection dynamics in helium nanodroplets	24
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa2O4:Cr3+ in mesoporous silica nanoparticles	24
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	24
Design of sodium superionic conductors based on multiple crystal structure prediction methods	24
Interactions of limonene and carvone on titanium dioxide surfaces	24
Electrochemical ammonia synthesis under ambient conditions using TM-embedded porphine-fused sheets as single-atom catalysts	24
Highly activated oxygen redox enabling large-capacity Li-rich layered manganese-based oxide cathodes	24
Construction of a novel S-type γ-Bi2O3/CeO2 heterojunction for highly efficient photocatalytic degradation of antibiotics	24
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calculations	23
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	23
Imaging ultra-weak UV light below 100 pW cm−2 using a 4H–SiC photodetector with an Al2O3 interfacial layer	23
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	23
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids – a molecular dynamics study	23
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	23
Dual-functionalization of graphene: exploring flat bands and optical behavior	23
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La0.7Sr0.3MnO3 manganites synthesised by different routes	23
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	23
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	23
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH4, CO2, and H2 gas hydrates	23