Physical Chemistry Chemical Physics

Article	Citations
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	142
Unraveling the impact of cyclic peptide primary structure on rotaxane formation through umbrella sampling molecular dynamics simulations	134
An empirical experimental investigation on the effect of an external electric field on the behaviour of laser-induced cavitation bubbles	133
Photochemistry of dibromine peroxide, BrOOBr	131
High-throughput screening of the transport behavior of tetragonal perovskites	130
Inside front cover	123
Electrochemical stability of biodegradable Zn–Cu alloys through machine-learning accelerated high-throughput discovery	122
The pure spin current and fully spin-polarized current induced by the photogalvanic effect and spin-Seebeck effect in halogen-decorated phosphorene	119
The role of pressure on lattice thermal conductivity and its related thermodynamical parameters in In 0.53 Ga 0.47	118
Energy level measurement for organic semiconductors	116
Einstein–Debye model for density-functional prediction of vibrational free energies of molecular crystals	111
Inside front cover	111
Breaking the Boltzmann limit in sub-5 nm monolayer CdPS 3 transistors	105
Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn–Teller effects	103
Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge	102
TiB 4 and SrB 8 monolayers: high capacity and zero strain-like anode materials for Li/Na/K/Ca ion	101
On point perforating defects in bilayer structures	91
Inside back cover	90
Front cover	86
Enhanced dielectric constant and breakdown strength of sandwiched polymer nanocomposite film for excellent energy storage	83
High-accuracy theoretical studies on the gas-phase reaction mechanisms of sulfur mustard with reactive oxygen species (OH/O 2 /HO	78
Sorting drug conformers in enzyme active sites: the XTB way	74
Investigation of Mn-based MBenes towards the perspective of antiferromagnetic spintronics: a DFT study	72
Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling	70
Field-dependent THz transport nonlinearities in semiconductor nano structures	70

Terahertz insights into liquid water physics from an experimental perspective	69
Underscreening in concentrated electrolytes: re-entrant swelling in polyelectrolyte brushes	68
Enhancing the energetic and magnetic stability of atomic hydrogen chemisorbed on graphene using (non)compensated B–N pairs	66
Phase diagram and dynamics of the edge oxidation of C 3 N monolayers in O 2 atmosphere from first-	66
Chemical and biological incorporation of the blue florescent amino acid 4-cyanotryptophan into proteins: application to tune the absorption and emission wavelengths of GFP	59
Capturing CO 2 by ceria and ceria–zirconia nanomaterials of different origin	57
A multifunctional switching bidirectional optical absorber based on a titanium nitride metamaterial	57
n-Type doping of BiVO 4 with different F-doped concentrations for improving the electronic character of BiVO 4	57
All-inorganic halide perovskite CsPbBr 3 : a DFT study of a self-powered formaldehyde sensor	57
A detailed study of the electronic and optical properties of germanium nanotubes	56
Mechanisms of cesium incorporation and thermal stability in sodalite	55
Carotenoid radical formation after multi-photon excitation of 8′-apo-β-carotenal	54
Proton conductivity in multi-component ABO 4 -type oxides	53
Pattern-illumination time-resolved phase microscopy and its applications for photocatalytic and photovoltaic materials	53
Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology	52
Does supercooled water retain its universal nucleation behavior under shear at high pressure?	52
Probing the reactivity of 2,2-diphenyl-1-picrylhydrazyl (DPPH) with metal cations and acids in acetonitrile by electrochemistry and UV-Vis spectroscopy	52
Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study	51
Molecular dynamics investigation of benzoic acid in confined spaces	51
Front cover	50
Easy-axis crystal field limit in trivalent lanthanide complexes: expected magnetization, susceptibility, magnetic torque and XMCD signatures	50
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	50
Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H 2 O, HF, and HCl	50
2D correlation SERS of organic ions using AuNP films at electrified soft interfaces	50
Back cover	49
The impact of anion mixing on Li + coordination and transport properties in pyrrolidinium-based ionic liquid electrolytes	49
Strong compensation effects related to the empty channel in p-type transparent conductive material Cu 3 TaS 4	48
Unravelling molecular interaction of the uranyl( vi ) complex with bovine serum albumin	47
Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting	46
Analysis of metal-assisted chemical etching for microscale Si structures using Arrhenius method	46
Structures and bonding properties of lithium polysulfide clusters LiS n −/0	46
Thermodynamic and kinetic studies of the hydrolysis mechanism of halide solid state electrolytes Li 3 MCl 6	46
Modulating excited state via diversified electron-donating units in MR-TADF emitters: a theoretical exploration of structure–property relationships	46
State of anion in ethylammonium nitrate enclosed between micrometer-spaced glass plates as studied by 17 O and 15	46
Synergistic multi-d orbital hybridization in a PtFeCoNiMnMo high-entropy alloy nanocatalyst for enhanced alkaline hydrogen evolution reaction	46
Confidence limits in pulse dipolar EPR spectroscopy: estimates for individual measurements	45
Correction: Mixing behavior of p -terphenyl-3,5,3′,5′-tetracarboxylic acid with trimesic acid at the solid–liquid interface	45
Influence of plasmons on the luminescence properties of solvatochromic merocyanine dyes with different solvatochromism	44
Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh( iii )-complexes: a mechanistic insight	44
Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations	44
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	44
Collision-induced state-changing rate coefficients for cyanogen backbones NCN 3 Σ − and CNN	44
Theoretical microwave spectra of interstellar nitrogen-containing PAHs	43
Exciton dissociation pathways in donor/acceptor blends studied by the wave packet dynamics approach	43
Bioinspired silver nanoparticles from Artemisia lerchiana as durable electrodes for next-generation supercapacitors	43
Silver nanoparticle-decorated NiFe 2 O 4 /CuWO 4	43
IAPP surface-induced aggregation and corilagin's inhibitory effect	43
Water model for hydrophobic cavities: structure and energy from quantum-chemical calculations	42
Front cover	41
Dissecting the innate immune recognition of morphine and its metabolites by TLR4/MD2: an in silico simulation study	40

A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl 2 / t	40
Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion	40
Dynamic chiral quenching of europium and terbium excited states	40
Inside front cover	40
Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development	39
Cellulose, cellulose derivatives and cellulose composites in sustainable corrosion protection: challenges and opportunities	39
211 At on gold nanoparticles for targeted radionuclide therapy application	39
Construction of a novel S-type γ-Bi 2 O 3 /CeO 2	39
Sources of non-Arrhenius electron transport in bacterial nanowires	39
First-principles studies on the electronic and contact properties of monolayer Ga 2 STe–metal contacts	38
Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form	38
A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions	38
Searching the chemical space of hetero-atom bridged norbornadienes	38
The partitioning of primary alcohols into the aggregates of gemini amphiphiles determined from diffusion NMR experiments	38
Electronic properties and collision cross sections of AgO k H	38
Low-energy electron interaction with 2-(trifluoromethyl)acrylic acid, a potential component for EUVL resist material	38
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes	38
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals	38
Ice recrystallization inhibition mechanism of zwitterionic poly(carboxybetaine methacrylate)	37
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries	37
Tb 3+ -based multi-mode optical ratiometric thermometry	37
Does thermotropic liquid crystalline self-assembly control biological activity in amphiphilic amino acids? – tyrosine ILCs as a case study	37
Direct reduction of NO into N 2 catalyzed by fullerene-supported rhodium clusters	37
Key phonon modes to determine the phase transition of two dimensional Janus transition metal dichalcogenides: a DFT and tight-binding study	37
A silicon single atom anchored on an α-BS monolayer for efficient electrocatalytic nitric oxide reduction to ammonia	37
Highly sensitive magnetostrictive NiZnCo ferrites for low magnetic field sensor applications	37
Effect of the charge rate on the mechanical response of composite graphite electrodes: in situ experiment and mathematical analysis	37
Accelerating water evaporation from salty droplets on polar substrate: a molecular dynamics study	36
Metallic bonds and thermal vibration in brass	36
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes	36
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO 2 using a bisector- x	36
Unsaturated C 6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition	36
Modulating functional allostery of the host-cell receptor protein hACE2 to inhibit viral entry of SARS-CoV-2	36
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu( vi )-oxalate system	35
Stoichiometric dependence of the structural and electronic properties of HfX 2(1− x )	35
Back cover	35
Structural descriptors and information extraction from X-ray emission spectra: aqueous sulfuric acid	35
Fluorescence profiles of water droplets in stable levitating droplet clusters	35
Delineating the multifunctional performance of Janus WSSe with nonmetals in water splitting and hydrogen fuel cell applications via first-principles calc	34
Giant valley polarization in Janus 1T-MNY (M = Mo, W; Y = Br, Cl) monolayers: a new class of ferrovalley materials	34
Density functional theory study of crown ether–magnesium complexes: from a solvated ion to an ion trap	34
Steric substitution in phenylazo indoles reveals interplay of steric and electronic effects on photophysical dynamics	34
To dimerize or not: para -aminothiophenol on a bismuth heterostructure	34
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	34
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly	34
Recent advances in modelling core-electron spectroscopy	33
Dual-functionalization of graphene: exploring flat bands and optical behavior	33
SnO 2 /Sn with core–shell structure Schottky heterojunctions loaded in graphene to promote electrochemical reaction kinetics and enable efficient lit	33
Contribution of the lamellar morphology to the photocatalytic activity of alkaline-hydrothermally treated titania in rhodamine B photodegradation	33
Research on the influence of ultraviolet radiation on OLEDs and the luminance attenuation model of light aging	33
Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes	33
Signatures of pancake bonding in hydrated eumelanin	33
NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix	33
A computational protocol for 15 N NMR parameter prediction in aqueous peptide ensembles using optimized DFT methods	32
Back cover	32
Carbon support curvature modulates CO 2 activation on molybdenum carbide clusters	32
Back cover	32
Enhanced Curie temperature and conductivity of van der Waals ferromagnet MgV 2 S 4 via	32
High temperature thermal and melting properties of uranium–neptunium and plutonium–neptunium mixed oxides: a MD simulation study	32
Molecular insight into the dynamics at the lithium-containing ionic liquid/gold film electrode interface using electrochemical attenuated total reflection spectroscopies	32
NaBiF 4 :Yb 3+ ,Tm 3+ submicron particles as lu	32
Balancing accuracy and efficiency in density functional theory studies of SiO 2 polymorphs	32
Fabrication of a flexible porous polypyrrole film with a 3D micro-nanostructure and its electrochemical properties	32
Inside front cover	32
Exciton–polariton light-emitting diode based on a single ZnO superlattice microwire heterojunction with performance enhanced by Rh nanostructures	32
Charge photogeneration and recombination dynamics in non-fullerene solar cells based on a polymer donor with a mono-fluorinated π-bridge	32
Nanoplastics penetration across the blood–brain barrier	32
Global minimum structures and electronic stability of Pt-doped silicon clusters PtSi n (	32
Back cover	32
Optical trapping of nanoclusters formed in a temperature-responsive ionic liquid aqueous solution under focused near-infrared laser irradiation	31
Structure-function correlations in graphene screen-printed electrodes: capacitive and faradaic behaviour	31
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH 4 , CO 2 , and H	31
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	31
First-principles study of 2H-Mo 2 C-based MXenes under biaxial strain as Li-battery anodes	31
Universal terahertz trace molecular fingerprint sensing based on high-degree-of-freedom dielectric metagrating	31
Thermobaric history as a tool to govern properties of glasses: case of dipropylene glycol	30
Tuning halogen bond donor ability: benchmarking substituent effects in fluoroiodobenzenes	30
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor	30
Quantum study of the rovibrational relaxation of HF by collision with 4 He on a new potential energy surface	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

Oxygen migration performance of LaFeO 3 perovskite-type oxygen carriers with Sr doping	30
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	29
Strain-induced half-metallic ferromagnetism and large anomalous Hall effect in Fe 2 CrGe	29
The inhibitory effect of excess calcium ions on the polymerization process of calcium aluminate silicate hydrate (CASH) gel	29
Investigation on the structural, magnetic, magnetocaloric and magnetotransport behaviour of La 0.7 Sr 0.3	29
Engineering highly selective CO 2 electroreduction in Cu-based perovskites through A-site cation manipulation	29
Inside front cover	29
DFT investigation of the dissolution trends of NiTi alloys with the B 2 and B19′ phases during the initial oxidation stage	29
Bandgap engineering of SrZrS 3 chalcogenide perovskite via substitutional doping for photovoltaic appl	28
An elemental ferroelectric topological insulator in ψ-bismuthene	28
Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments	28
Electric-field-induced magnetic phase transition in (Hf 2/3 Fe 1/3 ) 2	28
Threshold photoelectron spectroscopy of organosulfur radicals	28
Excited-state relaxation mechanisms of 2,2′-(1-phenyl-1 H -1,2,4-triazole-3,5-diyl)diphenol: single- or double-proton transfer?	28
Inside back cover	28
Back cover	28
Formulation and mechanism of copper tartrate – a novel anode material for lithium-ion batteries	28
Significant influence of water molecules on the SO 3 + HCl reaction in the gas phase and at the air–water interface	28
One-step annealing synthesis of carbon nanotubes from melamine for lithium-ion batteries	28
Molecular dynamics simulation of synergistic behavior at the air–water interface: mixed cationic–anionic fluorocarbon–hydrocarbon surfactants	28
A novel sp 3 carbon allotrope with 4+5+6+7+8 odd–even ring	28
Enhancement of sulfate radicals degrading phenol in water by an external electric field: a study by DFT calculations	28
N -(Pyridin-3-yl)pyrimidin-4-amine analogues as potent CDK2 inhibitors: an in silico investigative approach	28
Tuning the work function of graphite nanoparticles via edge termination	28
Hydrophobic hydration of analgesics and diltiazem complexes explored by electrochemical impedance spectroscopy and diffusion-ordered spectroscopy	27
Inside back cover	27
Computational insights into the diverse mechanisms in cytochrome P450 2D6-mediated primaquine metabolism	27
Promotional effects of cerium in ytterbium doped fibers on proton irradiation damage	27
Dense arrangement of crown ethers in graphene: novel graphitic carbon oxides with enhanced optoelectronic properties	27
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	27
Nitrogen adsorption on Nb 2 C 6 H 4 +	27
Electrochemical hydrogen evolution on Ni 2 P: insights from constant-potential DFT and microkinetic modelling	27
Alloying two-dimensional VSi 2 N 4 to realize an ideal half-metal towards spintronic applications	27
Infrared spectra of Si n H 4	27
Front cover	27
Composition design and optimization of Fe–C–Mn–Al steel based on machine learning	27
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects	27
Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)	27
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	27
Back cover	27
Front cover	27
Small but bright: origin of the enhanced luminescence of ultrasmall ZnGa 2 O 4 :Cr	27
Mn-based noble metal-free electrocatalysts: advancing the OER and the ORR through innovation and future insights	27
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide) 10 : a molecular dynamics simulation study	27
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	27
Back cover	27
Energetic and structural dynamic drivers of transcription factor MycMax, Omomyc homodimer, and MaxMax recognition on DNA	27
Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe 2 /graphene heterosystem	26
Intrinsic large valley polarization, perpendicular magnetic anisotropy, and piezoelectric polarization in multiferroic two-dimensional ferrovalley semiconductors	26
Contents list	26
Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission	26
Synergistic effect of Ag@CN with BiVO 4 in a unique Z-type heterojunction for enhancing photoelectrochemical water splitting performance	26
Insights into the molecular association of aqueous deep eutectic solvents using cell permeability	26
Contents list	26
Nitrogen-doped carbocatalyst activated persulfate (PS) for oxidation polymerization of bisphenol A (BPA): importance of nonradical activation of PS	26
Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine	26
Dynamic distance modulation and active site separation in the Ru 1 –Ru 3 @MoS	26
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	26
Correction: Atmospheric chemistry of ( Z )- and ( E )-1,2-dichloroethene: kinetics and mechanisms of the r	26
Machine learning-assisted design and prediction of materials for batteries based on alkali metals	26
The effect of four-phonon scattering on the lattice thermal conductivity of Janus WSSe and WS 2 monolayers	26
Imaging ultra-weak UV light below 100 pW cm −2 using a 4H–SiC photodetector with an Al 2 O	26
Stability and the electronic and optical properties of two-dimensional iridium trihalides with promising applications in photocatalytic water splitting	26
First principles study of B 7 N 5 as a high capacity electrode material for K-ion batteries	26
Study on the optical mechanism of photorefractive resistance in Zr-doped lithium niobate crystals from first-principle calculations	26
Contents list	26
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding	26
Surface sites drive Fe enrichment at reactive olivine interfaces	26
First principles of hydrazine electrooxidation at oxide-free and oxide-based palladium electrodes in complex media	26
Chirality and length-dependent electron transmission of fullerene-capped chiral carbon nanotubes sandwiched in gold electrodes	26
Probing the dynamical interaction of the para -sulfonato-calix[4]arene with an antifungal protein	26
Tunable ferrovalley semiconductors of Janus VSeCl and VSeBr	26
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study	26
Interaction mode of hydroxypropyl-β-cyclodextrin with vaccine adjuvant components Tween 80 and Triton X-100 revealed by fluorescence increasing-quenching analysis	25
Photocontrolled ultra-broadband metamaterial absorber around the terahertz regime	25
Solid- vs. liquid-state thermal decomposition: thermolysis of halogenated benzene derivatives with the 2-nitrodiazene-1- N	25
Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells	25
Interfacial interactions of doped-Ti 3 C 2 MXene/MAPbI 3	25
Molecular dynamics studies of oxide ion transport in Sr-doped LaFeO 3 : role of cationic environments and cooperativity	25
Nano-droplet jumping due to surface wettability variation: molecular modeling approach	25
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	25
DFT-based mechanistic study of a bifunctional Al-porphyrin catalyst for CO 2 /PO and TsNCO polymerizations toward polycarbonates and polyurethanes	25
Effect of anion size on the size of polar aggregates in imidazolium-based ionic liquids	25
A systematic study of Prussian blue analogs as cathode materials for calcium ion batteries and interstitial water regulation: first-principles calculations	25
The modulated oxygen evolution reaction performance of LaFeO 3 with abundant electronic structures via	25
Effects of surface oxygen vacancy on CO 2 adsorption and its activation towards C 2 H	25
Enhanced ferromagnetism, perpendicular magnetic anisotropy and high Curie temperature in the van der Waals semiconductor CrSeBr through strain and doping	25
On the nature of noble gas – metal bond in silver aggregates	25
Contents list	25
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads	25
Magnetically assisted separation of weakly magnetic metal ions in porous media. Part 1: experiments	25
Experimental identification of the high-lying 4 3 Δ g state of C 2	25
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs 2 Se	25
Contents list	24
Gas-phase reactivity of actinide monocations with O 2 and CO 2 from thorium to californium	24