Chinese Journal of Chemical Physics

Papers
(The median citation count of Chinese Journal of Chemical Physics is 0. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-05-01 to 2025-05-01.)
ArticleCitations
Lattice Dynamics and Thermal Conductivity of FeO2 under High Pressure and High Temperature23
Development and characterization of a narrow-pulsed molecular beam system17
Chinese Abstracts14
Ligand binding and release investigated by contact-guided iterative multiple independent molecular dynamics simulations13
Controllable modulation of morphology and property of CsPbCl3 perovskite microcrystals by vapor deposition method12
Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes11
A Trifluoromethyl-Containing Pyrrolo[3,2-b]pyrrole Photoinitiator with Long Wavelength in Radical Photopolymerization under LED Irradiation11
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries11
Peltier effect in noninteracting double quantum dots10
Investigation of 10 kHz filtered Rayleigh scattering and CH2O planar laser-induced fluorescence measurement in two-stage swirl combustor9
Electron energy spectroscopic mapping of surface plasmon by parallel scanning method9
Identification of Amide Oxygen as First Protonation Site in Gaseous Short Peptides: Theoretical Evidence from a First-Principles Study9
Elimination of Buried Interface Defects for Highly Efficient and Stable Wide-Bandgap Perovskite Solar Cells9
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC9
Tracking twisted intramolecular charge transfer and isomerization dynamics in 9-(2,2-dicyanovinyl) julolidine using femtosecond stimulated Raman spectroscopy9
Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes8
Alternative role of motif B in template dependent polymerase inhibition8
Spectroscopic Constants and Anharmonic Force Field of Thiocarbonyl Thioketen and its Isomers: A Theoretical Study8
Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts7
Configuration Dynamics of Active Polymer Chain with Actively Driven Regions7
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells7
First-principles insights into Ptn/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity7
On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound7
MLIMC: Machine learning-based implicit-solvent Monte Carlo7
C2-Si: A novel silicon allotrope in monoclinic phase7
Chinese Abstracts7
Author correction to “Enhanced property of thin cuprous oxide film prepared through green synthetic route”7
Solvent effect of water on the UV-B absorption of plant sunscreen agents6
Chinese Abstracts6
Scaling Rule, Energy Distribution and Energy Level Analysis for Morse Oscillator by Virtue of Hermann-Feynman Theorem6
Development of a double-well potential upon collisional activation that facilitates proton transfer in 9-methyl-8-oxoguanine-9-methyladenine base-pair radical cation6
Electronic couplings for singlet oxygen photosensitization and its molecular orbital overlap description6
Parameterization of Reactive Force Field for Thiol Oxidation and Disulfide Linking6
Molecular dynamics insights into electron-catalyzed dissociation repair of cyclobutane pyrimidine dimer6
Photocatalytic N2 fixation by plasmonic Mo-doped TiO2 semiconductor6
Theoretical identification of key structural factors for strong magnetic anisotropy in Ni(II) complexes6
Revisiting Active Sites for Nitrogen Reduction Reaction on 2D Materials Supported Metal Atoms: A Theoretical Investigation6
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters6
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels5
Phototactic poly(N-isopropyl acrylamide) microgels with photoresponsive property5
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface5
Chinese Abstracts5
A Novel Raman Spectrometer using Bessel-like Laser Beam for Homogeneous Phases and Interface Detections5
Photochemistry of potassium ferrocyanide and its reaction with uridine 5′-monophosphate in aqueous solution under ultraviolet irradiation5
Time-dependent quantum wave packet calculation for reaction S−(2P)+H2(1Σg+)→SH−(1Σ)+H(2S) on ab Initio potential energy surface5
Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study5
Reduction of dimerization tendency due to the decrease in hybridization index by inclusion of 4s and 4p semicore states as valence states in Mon (n = 2 − 18) clusters: A first-principles4
Low-lying isomers of (TiO2)n (n=2−8) clusters4
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy4
Effects of intermolecular interactions on luminescence property in organic molecules4
Flexible colloidal quantum dot lasers enabled by self-assembly4
Epitaxial growth of black phosphorene monolayer on ZnO(110) substrate4
Characterization and visible light photocatalytic activity of cucurbit[n]urils/CdS-MoS24
Exciton and vibrational dynamics of MAu24(SR)18 (M=Pd, Pt) nanoclusters4
DFT studies of CO reaction behavior on α-Fe2O3(001) oxygen-vacancy surface in chemical looping reforming4
Adaptability of electron-localization strategy for achieving planar tetracoordination: Nitrogen versus carbon4
Ion-velocity imaging study of dissociative charge exchange reactions between Ar+ and trans- / cis- 4
Chinese Abstracts4
Mechanical Properties of Al2O3/FeCo Interface under Magnetic Field: A Molecular Dynamics Study4
Be2H3L2− (L=CH3 and F–I): Hyperhalogen anions with ultrashort beryllium-beryllium distances4
Machine Learning-based Discovery of Metal-Organic Frameworks for Effective Iodine Capture in Nuclear Waste Management4
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations4
Rationally-designed sandwiched nanostructures boosting Fe-N based catalysts toward efficient oxygen reduction electrocatalysis in acidic medium3
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?3
Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study3
Phase transition and bond symmetrization associated with noble gas bond in XeO33
Uncovering Self-Optimization of Single-Atom Alloy for Active CO2 Electrochemical Reduction Reaction3
Thermally Induced Transformation from Cu/FeO/Pt(111) to CuPt3/FeO/Pt(111)3
Structure and vibrational spectroscopy of 2-methylallyl alcohol3
Chinese Abstracts3
Theoretical investigations of electrochemical nitrogen reduction on single transition metal atom catalysts supported by 1T-MoSe23
Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations3
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations3
Chinese Abstracts3
Copula approach to exchange-correlation hole in many-electron systems with strong correlations3
Exploring Bonding Properties, Extraction and Separation Performance of Furan-based N,O-Hybrid Extractants for Am(III) and Eu(III)3
K-means find density peaks in molecular conformation clustering3
Controlling metalation reaction of phthalocyanine with cobalt at single-molecule level on Au(111) surface3
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives3
Generalized Energy-Based Fragmentation DLPNO-CCSD(T) Approach at Complete Basis Set Limit and Its Application to Benzene Clusters3
Reusable Shape-Memory Amorphous Structure Color Photonic Paper for Press Printing3
Theoretical Insights into Impact of Direct Transfer Coupling on Conductance Spectrum of Diradical Molecular Junction3
Insight of excited state dynamics in perylenediimide films with diisopropylphenyl- and undecane- substitution3
Stability of fluorescence emission from gold nanoclusters and photocatalytic redox on surface3
Mononuclear carbonyl anion complexes of groups IV and V metals3
Influence of atomistic protrusion on the substrate on molecular luminescence in tunnel junctions3
Interfacial modification of NiOx by self-assembled monolayer for efficient and stable inverted perovskite solar cells2
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming2
A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML) reaction intermediate: A theoretical study2
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions2
Photoelectron spectroscopy and density functional theory calculations of binary Vn C3/− (n = 1 − 6) clusters2
Anion photoelectron imaging and theoretical study of Cu(CO)3−2
QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments2
Delocalized π36 bond in OX2 (X=halogen) molecules2
Design strategy of polymer matrix to regulate room temperature phosphorescence efficiency2
Effects of coverage, water, and defects on Catechol/TiO2 interface2
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−2
Insight into alkali cation effect on CO2 electroreduction catalyzed by monodispersed Cu-N-C under applied potential2
Chinese Abstracts2
Machine Learning Density Functional Compatible with Dispersion Correction for Non-covalent Interactions2
Quantitative measurements of second-order nonlinear susceptibility with collinear reflective second harmonic generation2
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy2
Unraveling interactions and catalytic mechanisms of ionic liquid [Bmim][BF4] and styrene oxide using sum frequency spectroscopy2
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer2
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme2
Conformational Order of Spacer Cations Dictates Coherent Phonon Oscillations in Two-dimensional Organic‒Inorganic Perovskites2
Full-dimensional potential energy surfaces of ground (2 A′) and excited (Ã2 A″) electronic States of HCO and absorption spectrum2
Chinese Abstracts2
Fabrication and excellent properties of polyvinylidene fluoride/graphene composite films as thermal interface materials2
Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface2
A novel class of phase space representations for the exact population dynamics of two-state quantum systems and the relation to triangle window functions2
Tuning gene expression by hairpin elements near the start codon of mRNA in mammalian cells2
A Green and Recyclable Catalytic Pretreatment Strategy for Enhancing Synthesis of Biofuel2
Effects of storage time and hydrogen peroxide on the formation of soy globulin 15S in 11S dilute solutions investigated by analytical ultracentrifugation2
Plasmon induced heat funneling from Au to Cu in the bimetallic Au@Cu core-shell nanoparticles2
Basis sets dependency in constructing spectroscopy-accuracy Ab Initio global electric dipole moment functions2
Development of high-resolution photoelectron imaging with dual-reflection time of flight mass analyzer2
Titanium doped nanoporous hematite photoanode modified with NiFeCoAlOOH nanoparticles for efficient photoelectrochemical water splitting2
Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone2
Carrier recombination and diffusion dynamics in LiBr passivated CsPbBr3 perovskite film with poly(9-vinylcarbazole) film underneath2
Effect of protein dimerization on ion conductivity of gramicidin a channel studied using polarizable force field2
Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics2
Structural and bonding properties of AlnC4−/0 (n = 2–4) clusters: Anion photoelectron spectroscopy and theoretical calculations2
Turmeric-based Green Carbon Quantum Dots for Bacterial Labeling and Cell Imaging2
Non-covalent interaction of heteroaromatic: Rotational spectroscopy of the thiazole-formic acid complex2
Activity and adsorption behavior of oxygen on rutile TiO2(110)2
Mechanistic insights into intramolecular energy transfer dynamics in photosensitizers for triplet-triplet annihilation upconversion2
Erratum to “Tunneling electrons triggered energy transfer between coherently coupled donor-acceptor molecules”2
Magnetic property, electronic structure, and cationic dye removal ability of CuCP-MOF2
Choice of force fields and water models for sampling solution conformations of bacteriophage T4 lysozyme2
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description2
Transferring graph neural network models for predicting bond dissociation energy between datasets2
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level1
Preparation and Electrochemical Performance of N-Doped Carbon Nanospheres Supported Multiple Transition Metal Sulfides Electrocatalyst1
Kinetics and dynamics of the H(2S) + NO(X2Π) → N(4S) + OH(X2Π) reaction: A quasi-classical trajectory study1
Recent advances in analyzing protein and peptide structures at interfaces using vibrational sum-frequency generation1
Crystallographic and morphological sensitivity of N2 activation over ruthenium1
Photodissociation dynamics of H2S+ near 325 nm1
Removing Fermi resonance through deuterated molecules with single C–H bond in C–H stretching region of Raman spectra1
Signatures for coexistence of monoclinic and hexagonal phases in GaTe nanoflakes1
Detailed Mechanism Investigation of Nitrate Reduction Reaction on Single-atom Catalysts Supported on 3N-coordinated Nitrogen-doped Graphene1
Experimental observation of fine secular frequency resonance oscillation with a rectilinear ion trap mass spectrometer1
Vacuum ultraviolet free-electron laser photoionization mass spectrometry of alpha-pinene ozonolysis1
Formation of multiple quantum wells m 2D/3D perovskite heterostructures invalidates phonon bottleneck effect1
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering1
Photoluminescence enhancement of aluminum ion intercalated MoS2 quantum dots1
Mechanistic study of initial quenching process in photocatalytic α-keto acids radical acylation: A general strategy for enhancing quantum efficiency1
Behavior characterization of hydrogen species on ZnO electrode during electrolytic reduction of water1
Single silver ions facilitate intramolecular hydrogen atom transfer and C–C bond dissociation of neurotransmitters1
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction1
Investigation on binding between cations and amides using UV Raman spectroscopy1
Adiabatic terminator for fermionic hierarchical equations of motion1
Chinese Abstracts1
First-principles thermodynamics study of CO/OH induced disintegration of precious metal nanoparticles on TiO2(110)1
Ten-dimensional quantum dynamics study of H+CH3D → H2+CH2D reaction1
Author correction to “Saturated cavity ring-down spectroscopy of 12C16O2 near 1.57 μm”1
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method1
Theoretical study of hydrogen-bond interactions of CO2 in organic absorbent 1,3-diphenylguanidine1
Primary processes in bacterial reaction center revealed by femtosecond broadband fluorescence spectroscopy1
Excitation symmetry and origin of dark states in π-conjugated molecules1
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity1
Interactions of cationic surfactant cetyl-trimethyl ammonium bromide with ammonium nitrate: Surface and thermodynamic studies1
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors1
Dissociative photoionization ofm-xylene1
Effects of surface defects on adsorption of CO and methyl groups on rutile TiO2(110)1
Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pron-Tyr1
Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model1
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting1
Saturated absorption spectroscopy of methane around 1667 nm1
An apparatus for investigating the kinetics of plasmonic catalysis1
H-atom transfer reaction of photoinduced excited triplet duroquinone with tryptophan and tyrosine in acetonitrile-water and ethylene glycol-water homogeneous solutions1
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations1
Vibrational state distribution of cations induced by tunneling ionization of carbon monoxide in femtosecond strong laser fields1
Chinese Abstracts1
Ab initiononadiabatic dynamics of semiconductor materials via surface hopping method1
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors1
Design strategy of infrared 4-hydroxybenzylidene-imidazolinone-type chromophores based on intramolecular charge transfer: A theoretical perspective1
Theoretical study on CO2 hydrogenation on In2O3(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism1
Coarse-grained molecular dynamics study based on TorchMD1
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating1
Theoretical Study of Dehydrogenation Reaction Mechanism on Cu10, Au10, Au8Cu2, or Cu1/Au8Cu2/TiO2 Surfaces1
Kinetics study on reaction of atenolol with singlet oxygen by directly monitoring the 1O2 phosphorescence1
Tunneling electrons triggered energy transfer between coherently coupled donor-acceptor molecules1
Comparative analysis of hydration layer reorientation dynamics of antifreeze protein and protein cytochrome P4501
Unraveling ethylene carbonate-propylene carbonate disparity at electrode interface using femtosecond sum frequency generation vibrational spectroscopy1
On the bonding nature of noble gas compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)1
Investigation of ultrafast photoisomerization dynamics of azobenzene derivative (E)-1-phenyl-2-((triisopropylsilyl)ethynyl)diazene1
A plasma injection ion source for photoelectron imaging of metal-containing anions1
Spectroscopic identification and bonding properties of HNCOCa+: A matrix isolation and computational study1
Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C2N-supported single atom catalysts1
Brightening of dark excitons in single-walled carbon nanotubes: Investigation by many-body Green’s function theory1
Photodissociation dynamics of nitrous oxide: The O(1D)+N2(X1Σg+) product channel1
Absolute Cross Sections for Direct and Dissociative Ionizations of Oxygen Molecule Measured by 350–8000 eV Electron Impact1
Dynamic intermolecular space for reversible CO2 capture and release1
Fabrication and STM Characterization of Spiral MoS2-Graphene/SiC Heterostructure1
Suppression of non-radiative recombination with efficient doping of Spiro-OMeTAD for high-performance perovskite solar cells1
Excited-State Proton Transfer Dynamics of Fisetin in Acetonitrile and Methanol1
Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences1
First-principles study of blue phosphorene and graphene intralayer heterostructure as anode materials for rechargeable Li-ion batteries1
Enhanced photocatalytic performance of anatase TiO2 by deposition-precipitation treatment1
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips1
Methane activation by closed-shell tantalum sulfide anions TaS3−1
Crystallographic groups prediction from chemical composition via deep learning1
Effects of reagent rotational excitation on OH+HCI→CI+H2O reaction1
Interaction of magnesium ion and acetate anion in bulk water: Toward high-level machine learning potential1
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine1
Sequence-Independent CRISPR-Based Transcription Regulators Responding Endogenous and Exogenous Molecules1
Protein templated Au-CuO bimetallic nanoclusters toward neutral glucose sensing1
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy0
Energy-transfer in CsPbBr3 nanocrystals: Sensitization of porphyrin triplets0
Ru/Ir on Fe2O3 as an Efficient Catalyst for Preferential Oxidation of CO towards Hydrogen Purification0
Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model0
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios0
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 4000
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces0
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study0
Rovibronic spectrum of PbS in 19520–22900 cm−10
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)0
In-situ measurements of reconstructed anatase TiO2(001) surface by variable-temperature STM0
Substituent effects on the photocatalytic properties of a symmetric covalent organic framework0
Analysis of the impacts of reactant molecular beam velocity spreads on product velocity resolution in crossed beam experiments0
Effect of substitution site on two-photon absorption and excited States properties of lipid droplets detection NAPBr dyes: A theoretical perspective0
Generalized quantum master equation: A tutorial review and recent advances0
Structural Features of Liquid DMSO from Temperature-Dependent Raman Spectroscopy and Theoretical Calculations0
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels0
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential0
A fitting program for structural determination of molecular clusters from rotational spectroscopy0
Evaluating harmonic oscillator propagator with stochastic decoupling0
High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF0
Structural features of liquid DMSO from temperature-dependent Raman spectroscopy and theoretical calculations0
Promoting effect of Co(OH)2 for supported Pt nanocatalysts toward catalytic hydrolysis of ammonia borane0
Improved surface acidity of niobium doped tungstated-zirconia solid acid catalyst over production of 5-hydroxymethylfurfural0
State-to-state quantum dynamical study of H + Br2 → HBr + Br reaction0
Oxygen reduction reaction activity of Fe-based dual-atom catalysts with different local configurations via graph neural representation0
QM/MM study on enzymatic mechanism in sinigrin biosynthesis0
Design of CuCs-doped Ag-based catalyst for ethylene epoxidation0
Exploration of earth-abundant transition metals (Fe, Co, Ni) doped on W18O49 system as electrocatalysts for urea productiont0
Chinese Abstracts0
Development and application of ultrafast circular dichroism spectroscopy techniques0
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy0
Vibrational Mode Selectivity in Dissociative Ionization of 2-Ethoxyethanol: An IR-VUV NRIFD-IR Spectroscopic Study0
Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation0
Photodissociation dynamics of H2S+ via A2A1 (0, 11, 0) state0
Chinese Abstracts0
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution0
First-principles Study of P2-Type NaxNiO2 and NaxNi0.75M0.25O2 (M=Fe, Cu, Mn) Cathode Materials for Sodium-Ion Battery0
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline0
Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines0
Systematic study on CsSnBr3 perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties0
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