Chinese Journal of Chemical Physics

Article	Citations
Activation of dinitrogen by gas-phase species	28
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions	14
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser	13
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description	12
Efficient selection of linearly independent atomic features for accurate machine learning potentials	12
Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling	10
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2	9
MLIMC: Machine learning-based implicit-solvent Monte Carlo	9
New energy-based decoherence correction approaches for trajectory surface hopping	9
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations	9
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity	9
KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set	9
Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts	9
Doping copper ions in a metal-organic framework (UiO-66-NH2): Location effect examined by ultrafast spectroscopy	9
Generalized quantum master equation: A tutorial review and recent advances	8
Machine-learning adsorption on binary alloy surfaces for catalyst screening	8
Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene	8
Photodissociation dynamics of OCS near 128 nm: S(3PJ=2,1,0), S(1D2) and S(1S0) channels	8
Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first principles study	8
Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex	8
Emergent swarming states in active particles system with opposite anisotropic interactions	8
Fabrication of PdSe2/GaAs heterojunction for sensitive near-infrared photovoltaic detector and image sensor application	7
Low-bias conductance mechanism of diarylethene isomers: A first-principle study	7
Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone	7
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting	7

A three-dimensional velocity-map imaging setup designed for crossed ion-molecule scattering studies	7
F−(H2O)+CH3I ligand exchange reaction dynamics	7
Effects of intermolecular interactions on luminescence property in organic molecules	6
Application of laser dispersion method in apparatus combining H atom Rydberg tagging time-of-flight technique with vacuum ultraviolet free electron laser	6
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	6
Detection of tetracycline antibiotics in water by dispersive micro-solid phase extraction using Fe3O4@[Cu3(btc)2] magnetic composite combined with liquid chromatography-tandem mass spectrometry	6
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study	6
Electrochemical CO2 reduction on Pd-modified Cu foil	6
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks	6
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels	6
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips	6
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters	6
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors	6
Flexible planar micro-supercapacitors based on carbon nanotubes	6
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors	6
Film thickness and surface plasmon tune the contribution of SFG signals from buried interface and air surface	6
Conversion of CO2 by non- thermal inductively-coupled plasma catalysis	6
Adiabatic terminator for fermionic hierarchical equations of motion	6
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule	6
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O	5
High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF	5
Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics	5
Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction	5
The hierarchical stochastic schrödinger equations: Theory and applications	5
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite	5
The role of ultraviolet photons in circumstellar astrochemistry	5
Wavelength dependent photodissociation of OCS via F 31Π Rydberg state: CO(X1Σ+)+S(1D2) product channel	5
Direct observation of transient species generated from protonation and deprotonation of the lowest triplet of p-nitrophenylphenol	5
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study	5
Two-dimensional GaTe/Bi2Se3 heterostructure: A promising direct Z-scheme water splitting photocatalyst	5
Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4	5
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst	5
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode	5
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm	5
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds	5
Alternative role of motif B in template dependent polymerase inhibition	5
Dissociative electron attachment to carbon dioxide	4
Crystallographic and morphological sensitivity of N2 activation over ruthenium	4
O2-oxidation of cyanomethylene radical: Infrared identification of criegee intermediates syn- and anti-NCC(H)OO	4
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	4
Magnetic solid-phase extraction of phthalate esters from environmental water samples using fibrous phenyl-functionalized Fe3O4@SiO2@KCC-1	4
Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde and hydrogen peroxide	4
Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes	4
Bacterial cellulose templated p-Co3O4/n-ZnO nanocomposite with excellent VOCs response performance	4
Large-scale synthesis of porous Bi2O3 with oxygen vacancies for efficient photodegradation of methylene blue	4
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection	4
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	4
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic state	4
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−	4
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy	4

Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution	4
Unveiling defect-mediated carrier dynamics in few-layer MoS2 prepared by ion exchange method via ultrafast Vis-NIR-MIR spectroscopy	4
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel	4
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios	3
Designer Mg−Mg and Zn−Zn single bonds facilitated by double aromaticity in the M2B7− (M=Mg, Zn) clusters	3
Improving interfacial electrochemistry of LiNi0.5Mn1.5O4 cathode coated by Mn3O4	3
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers	3
Vacuum ultraviolet photodissociation dynamics of N2O+hv→N2(X1Σg+)+O(1S) in the short wavelength tail of D1Σ+ band	3
Theoretical analysis of an anion-πcomplex: I−·C6F6	3
Infrared spectroscopy of CO2 transformation by group III metal monoxide cations	3
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells	3
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels	3
Crossed beam experiment on the validity of Born-Oppenheimer approximation in Cl(2P)+D2→DCl+D reaction	3
A slow and clean fluorine atom beam source based on ultraviolet laser photolysis	3
Microbial electrolysis cells for hydrogen production	3
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping	3
Two-photon dissociation dynamics of hydroxyl radical	3
Multi-domain high-resolution platform for integrated spectroscopy and microscopy characterizations	3
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy	3
Crystallographic groups prediction from chemical composition via deep learning	3
Magnetic nano-amorphous-iron-oxide-based drug delivery system with dual therapeutic mechanisms	3
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose	3
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical	3
Validation of broadband infrared normalization in sum-frequency generation vibrational spectroscopy through simultaneous chiral terms on α-quartz crystal	3
A quantum wavepacket study of state-to-state photodissociation dynamics of HOBr/DOBr	3
Experimental consideration of two-dimensional Fourier transform spectroscopy	3
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme	3
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms	3
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential	3
Hydrogen-assisted C-C coupling on reaction of CuC3H−Cluster anion with CO	2
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface	2
Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one	2
Kinetics study on reaction between dihydroartemisinic acid and singlet oxygen: An essential step to photochemical synthesis of artemisinin	2
Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites	2
Differential cross sections and collision-induced rotational alignment in inelastic scattering of NO(X) by Xe	2
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations	2
K-means find density peaks in molecular conformation clustering	2
Imaging reaction dynamics of Y+SO2	2
A new experimental method for investigations on microstructure of liquid-vapor interface	2
Photodynamics of methyl-vinyl Criegee intermediate: Different conical intersections govern the fates of syn/anti configurations	2
Influence of molecular stacking pattern on excited state dynamics of copper phthalocyanine films	2
Change point detection and trend analysis for time series	2
Nucleation mechanism of iron in an external magnetic field	2
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?	2
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity	2
Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter	2
Electrosynthesis of highly efficient WO3-x/graphene (photo-)electrocatalyst by two-electrode electrolysis system for oxygen evolution reaction	2
Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator	2
Impact of borate on structure of antifreeze glycoproteins	2
Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite	2
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions	2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy	2
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces	2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study	2
Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics	2
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method	2
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	2
Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses	2
Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor	2
Ionization and dissociation of benzene and aniline under deep ultraviolet laser irradiation	2
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives	2
High-accurate transparent boundary conditions for time-dependent quantum wave packet method	2
Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters	2
Accurate quantum dynamics of the simplest isomerization system involving double-H transfer	2
Carrier recombination of organic-inorganic 3D halide perovskite single crystals	2
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations	2
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)	2
Amorphous Fe nanoclusters embedded inside balloon-like N-doped hollow carbon for efficient electrocatalytic oxygen reduction	2
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells	2
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics	2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	2
Free energy level correction by Monte Carlo resampling with weighted histogram analysis method	2
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface	2
Computational characterization of nanosystems	2
Direct and indirect excitons in two-dimensional covalent organic frameworks	2
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400	2
Highly sensitive flexible pressure sensors based on graphene/graphene scrolls multilayer hybrid films	2
Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations	2
Preparation and supercapacitive performance of CuFe2O4 hollow-spherical nanoparticles	1
Protein templated Au-CuO bimetallic nanoclusters toward neutral glucose sensing	1

Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides	1
Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study	1
Huge tunneling magnetoresistance in magnetic tunnel junction with Heusler alloy Co2MnSi electrodes	1
Low-lying isomers of (TiO2)n (n=2−8) clusters	1
Ab initiononadiabatic dynamics of semiconductor materials via surface hopping method	1
Rationally-designed sandwiched nanostructures boosting Fe-N based catalysts toward efficient oxygen reduction electrocatalysis in acidic medium	1
Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface	1
Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study	1
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level	1
Electronic stability of bimetallic Au2@Cu6 nanocluster: Closed-shell interaction and multicenter bonding	1
Structured eigenvalue problems in electronic structure methods from a unified perspective	1
Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines	1
EOM-CCSD-based neural network diabatic potential energy matrix for 1πσ*-mediated photodissociation of thiophenol	1
Topological transition in monolayer blue phosphorene with transition-metal adatom under strain	1
Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation	1
Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation	1
Principles of surface potential estimation in mixed electrolyte solutions: Taking into account dielectric saturation	1
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer	1
Coarse-grained molecular dynamics study based on TorchMD	1
Kinetics of the simplest criegee intermediate CH2OO reacting with CF3CF=CF2	1
Differential cross sections of F+HD → DF+H reaction at collision energies from 3.03 MeV to 17.97 MeV	1
Enhanced photovoltage for inverted perovskite solar cells using delafossite CuCrO2 hole transport material	1
Interactions of cationic surfactant cetyl-trimethyl ammonium bromide with ammonium nitrate: Surface and thermodynamic studies	1
Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural network potential energy surface	1
Accelerated interfacial charge transfer in Br-gradient MAPbI3-xBrx perovskite thin films	1
Interaction energy prediction of organic molecules using deep tensor neural network	1
Kinetic evidence for methanol trimer assisted proton transfer: Transient absorption study on excited triplet state of 4-hydroxy-4′-nitrobiphenyl	1
Excess-electron attachment and ionization of aqueous uridine monophosphate anion	1
C2-Si: A novel silicon allotrope in monoclinic phase	1
A fitting program for structural determination of molecular clusters from rotational spectroscopy	1
Impact of channel length and width for charge transportation of graphene field effect transistor	1
Expanded porphyrin nanosheet for metal-free photocatalytic water splitting using visible light	1
Full-dimensional potential energy surfaces of ground (X̃2 A′) and excited (Ã2 A″) electronic States of HCO and absorption spectrum	1
Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy	1
Effect of passivation on piezoelectricity of ZnO nanowire	1
Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO2: A first-principles study	1
Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy	1
Constrained density functional theory plus the Hubbard U correction approach for the electronic polaron mobility: A case study of TiO2	1
Investigation of vacuum ultraviolet photoionization of methylcyclohexane in energy region of 9−15.5 eV	1
Mg and Ni incorporated ZnO diluted magnetic semiconductor for magnetic and photo-catalytic applications	1
Electron momentum spectroscopy study on inner orbitals of methyl iodide	1
Ten-dimensional quantum dynamics study of H+CH3D → H2+CH2D reaction	1
Charge localization induced by reorientation of FA cations greatly suppresses nonradiative electron-hole recombination in FAPbI3 perovskites: A time-domain A	1
Theoretical investigations on photodissociation dynamics of deuterated alkyl halides CD3CH2F	1
Interaction of CO and O2 with supported Pt single-atoms on TiO2(110)	1
Delocalized π36 bond in OX2 (X=halogen) molecules	1
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline	1
Temperature-programmed desorption spectrometer combining minimum gas load, fast substrate replacement, and comprehensive temperature control	1
Direct observation of electron-vibration coupling at MXene-solvent interface	1
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy	1
High-performance chemical information database towards accelerating discovery of metal-organic frameworks for gas adsorption with machine learning	1
Reaction mechanism and product branching ratios of OH+C2H3F reaction: A theoretical study	1
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface	1
H-atom transfer reaction of photoinduced excited triplet duroquinone with tryptophan and tyrosine in acetonitrile-water and ethylene glycol-water homogeneous solutions	1
Understanding photolysis of CH3ONO2 with on-the-fly nonadiabatic dynamics simulation at the ADC(2) level	1
Hydroxyl group modifies aggregation behavior of a non-ionic hydro-fluorocarbon hybrid surfactant by disrupting interfacial water	1
Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy	1
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming	1
Electron energy spectroscopic mapping of surface plasmon by parallel scanning method	1
Modulation of Electronic States in Bimetallic-doped Nitrogen-Carbon Based Nanoparticles for Enhanced Oxygen Reduction Kinetics	1
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction	1
Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy	1
DFT Studies of CO Reaction Behaviors on α-Fe2O3(001) Oxygen-Vacancy Surface in Chemical Looping Reforming	1
Electron Affinities in the Periodic Table and an Example for As	1
Development and characterization of a narrow-pulsed molecular beam system	1
Ion-neutral photofragment coincidence imaging of photodissociation dynamics of ionic species	1
Multinanoparticle translocations in phospholipid membranes: Translocation modes and dynamic processes	1
Non-adiabatic couplings induced complex-forming mechanism in H+MgH+ → Mg++H2 reaction	1
Reaction mechanism of one-step conversion of ethanol to 1,3-butadiene over Zn-Y/BEA and superior catalysts screening	1
Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model	1
Fabrication of melamine/Tb3+-intercalated polydiacetylene nanosheets and their thermochromic reversibility	1
Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands	1
Effects of soluble ions on hydration of calcined flue gas desulphurization gypsum	1
Excited state trap in erbium doped borate glass	1
Photodissociation dynamics of H2S+ near 325 nm	1
Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface	1
A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML) reaction intermediate: A theoretical study	1
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine	1
Anion photoelectron spectroscopy and density functional theory studies of AuCn−/0 (n=3−8): Odd-even alternation in electron binding energies and structures	1
Fabrication for improved photocatalytic H2 production using γ-ray irradiation: Yolk-shell and hollow structures derived from MIL-125	1
Controlling metalation reaction of phthalocyanine with cobalt at single-molecule level on Au(111) surface	1
CO2 reduction on metal-doped SnO2(110) surface catalysts: Manipulating the product by changing the ratio of Sn:O	1
Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at anab initioQM/MM level using the reference-potential method	1
Photodissociation dynamics of AlO at 193 nm using time-sliced ion velocity imaging	1
Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex	1
Minimum-modified Debye-Hückel theory for size-asymmetric electrolyte solutions with moderate concentrations	1
Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study	1
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions	1