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 2020-11-01 to 2024-11-01.)
ArticleCitations
Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description16
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser16
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions15
Efficient selection of linearly independent atomic features for accurate machine learning potentials13
MLIMC: Machine learning-based implicit-solvent Monte Carlo11
Generalized quantum master equation: A tutorial review and recent advances11
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations10
Machine-learning adsorption on binary alloy surfaces for catalyst screening10
Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex10
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity10
KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set10
Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling10
Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks9
Adiabatic terminator for fermionic hierarchical equations of motion9
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule9
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF29
Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts9
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting9
A three-dimensional velocity-map imaging setup designed for crossed ion-molecule scattering studies9
Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene9
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O9
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 spectrometry8
Emergent swarming states in active particles system with opposite anisotropic interactions8
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode8
Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone8
Fabrication of PdSe2/GaAs heterojunction for sensitive near-infrared photovoltaic detector and image sensor application8
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels7
Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping7
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study7
Effects of intermolecular interactions on luminescence property in organic molecules7
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels7
Coherent vibrational dynamics of [Au25(SR)18]- nanoclusters7
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC7
High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF7
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips7
The hierarchical stochastic schrödinger equations: Theory and applications7
Low-bias conductance mechanism of diarylethene isomers: A first-principle study7
Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction6
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds6
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution6
The role of ultraviolet photons in circumstellar astrochemistry6
Ultrafast decay dynamics of 2-hydroxypyridine excited to S1 electronic state6
Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction6
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors6
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia6
Click-formed polymer gels with aggregation-induced emission and dual stimuli-responsive behaviors6
Systematical study on photodissociation dynamics of BrCN from 225 nm to 260 nm6
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study6
Flexible planar micro-supercapacitors based on carbon nanotubes6
Alternative role of motif B in template dependent polymerase inhibition5
Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N45
A new experimental method for investigations on microstructure of liquid-vapor interface5
Wavelength dependent photodissociation of OCS via F 31Π Rydberg state: CO(X1Σ+)+S(1D2) product channel5
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy5
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells5
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel5
Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics5
Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes5
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms5
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite5
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst5
Crystallographic and morphological sensitivity of N2 activation over ruthenium5
Accurate quantum dynamics of the simplest isomerization system involving double-H transfer5
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection5
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces4
Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface4
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme4
Magnetic solid-phase extraction of phthalate esters from environmental water samples using fibrous phenyl-functionalized Fe3O4@SiO2@KCC-14
Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses4
Vacuum ultraviolet photodissociation dynamics of N2O+hv→N2(X1Σg+)+O(1S) in the short wavelength tail of D1Σ+ band4
Photodissociation dynamics of H2S+ near 325 nm4
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy4
DFT studies of CO reaction behavior on α-Fe2O3(001) oxygen-vacancy surface in chemical looping reforming4
15 N/14N isotopic exchange in the dissociative adsorption of N2 on tantalum nitride cluster anions Ta3N3−4
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer4
Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy4
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels4
Change point detection and trend analysis for time series3
Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical3
Crystallographic groups prediction from chemical composition via deep learning3
Selective preparation of light olefins from cellulose-derived fermentation intermediates3
Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model3
Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters3
Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics3
A slow and clean fluorine atom beam source based on ultraviolet laser photolysis3
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries3
Multi-domain high-resolution platform for integrated spectroscopy and microscopy characterizations3
Electrosynthesis of highly efficient WO3-x/graphene (photo-)electrocatalyst by two-electrode electrolysis system for oxygen evolution reaction3
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential3
Validation of broadband infrared normalization in sum-frequency generation vibrational spectroscopy through simultaneous chiral terms on α-quartz crystal3
Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations3
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline3
Impact of channel length and width for charge transportation of graphene field effect transistor3
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers3
K-means find density peaks in molecular conformation clustering3
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?3
Electron affinities in the periodic table and an example for As3
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios3
Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one3
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions3
Influence of molecular stacking pattern on excited state dynamics of copper phthalocyanine films3
Computational characterization of nanosystems3
Systematic study on CsSnBr3 perovskite microcrystals: Chemical vapor deposition growth, structure, stability and optical properties2
Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study2
Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface2
Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator2
Anion photoelectron spectroscopy and density functional theory studies of AuCn−/0 (n=3−8): Odd-even alternation in electron binding energies and structures2
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions2
Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics2
Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation2
Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy2
Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface2
Accelerated interfacial charge transfer in Br-gradient MAPbI3-xBrx perovskite thin films2
A fitting program for structural determination of molecular clusters from rotational spectroscopy2
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives2
Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation2
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy2
Temperature-programmed desorption spectrometer combining minimum gas load, fast substrate replacement, and comprehensive temperature control2
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine2
Non-enzymatic glucose sensor based on porous foam Au/MXene nanocomposites2
Optoelectronic properties of ultra-wide-bandgap semiconductor NaYO2: A first-principles study2
Promoting effect of Co(OH)2 for supported Pt nanocatalysts toward catalytic hydrolysis of ammonia borane2
The role of hydrogen bond in catalytic triad of serine proteases2
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering2
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy2
Excited state trap in erbium doped borate glass2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study2
Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface2
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface2
Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics2
Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter2
Ion-neutral photofragment coincidence imaging of photodissociation dynamics of ionic species2
Kinetic evidence for methanol trimer assisted proton transfer: Transient absorption study on excited triplet state of 4-hydroxy-4′-nitrobiphenyl2
Nucleation mechanism of iron in an external magnetic field2
Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity2
Impact of borate on structure of antifreeze glycoproteins2
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations2
C2-Si: A novel silicon allotrope in monoclinic phase2
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose2
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)2
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells2
Amorphous Fe nanoclusters embedded inside balloon-like N-doped hollow carbon for efficient electrocatalytic oxygen reduction2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly2
Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations2
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 4002
Delocalized π36 bond in OX2 (X=halogen) molecules2
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method2
Anionic clusters produced in low-energy electron irradiation of methanol liquid1
Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands1
Excess-electron attachment and ionization of aqueous uridine monophosphate anion1
Low-lying isomers of (TiO2)n (n=2−8) clusters1
Theoretical investigations on photodissociation dynamics of deuterated alkyl halides CD3CH2F1
Crayfish shell waste as safe biosorbent for removal of Cu2+ and Pb2+ from synthetic wastewater1
H-atom transfer reaction of photoinduced excited triplet duroquinone with tryptophan and tyrosine in acetonitrile-water and ethylene glycol-water homogeneous solutions1
Laser-induced fluorescence spectroscopy of uranium monofluoride1
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level1
Rationally-designed sandwiched nanostructures boosting Fe-N based catalysts toward efficient oxygen reduction electrocatalysis in acidic medium1
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming1
Structured eigenvalue problems in electronic structure methods from a unified perspective1
Coarse-grained molecular dynamics study based on TorchMD1
Effects of soluble ions on hydration of calcined flue gas desulphurization gypsum1
Ion-velocity imaging study of dissociative charge exchange reactions between Ar+ and trans- / cis- 1
Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural network potential energy surface1
Full-dimensional potential energy surfaces of ground (2 A′) and excited (Ã2 A″) electronic States of HCO and absorption spectrum1
A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML) reaction intermediate: A theoretical study1
Insight into alkali cation effect on CO2 electroreduction catalyzed by monodispersed Cu-N-C under applied potential1
Direct observation of electron-vibration coupling at MXene-solvent interface1
Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides1
Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study1
Peltier effect in noninteracting double quantum dots1
An apparatus for investigating the kinetics of plasmonic catalysis1
Electron momentum spectroscopy study on inner orbitals of methyl iodide1
Controlling metalation reaction of phthalocyanine with cobalt at single-molecule level on Au(111) surface1
In-situ measurements of reconstructed anatase TiO2(001) surface by variable-temperature STM1
EOM-CCSD-based neural network diabatic potential energy matrix for 1πσ*-mediated photodissociation of thiophenol1
Electron energy spectroscopic mapping of surface plasmon by parallel scanning method1
Effect of protein dimerization on ion conductivity of gramicidin a channel studied using polarizable force field1
Huge tunneling magnetoresistance in magnetic tunnel junction with Heusler alloy Co2MnSi electrodes1
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy1
Primary processes in bacterial reaction center revealed by femtosecond broadband fluorescence spectroscopy1
Ultraviolet photodissociation of 2-methylallyl radical1
Saturated cavity ring-down spectroscopy of 12C16O2 near 1.57  µm1
Development and characterization of a narrow-pulsed molecular beam system1
Concentration-dependent effect of Nickel ions on amyloid fibril formation kinetics of hen egg white lysozyme: A Raman spectroscopy study1
Ten-dimensional quantum dynamics study of H+CH3D → H2+CH2D reaction1
Differential cross sections of F+HD → DF+H reaction at collision energies from 3.03 MeV to 17.97 MeV1
Minimum-modified Debye-Hückel theory for size-asymmetric electrolyte solutions with moderate concentrations1
Understanding photolysis of CH3ONO2 with on-the-fly nonadiabatic dynamics simulation at the ADC(2) level1
Size-dependent reactivity of chromium oxide cluster anions (CrO3)1−4O− towards alkanes1
First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes1
Interaction energy prediction of organic molecules using deep tensor neural network1
Ab initiononadiabatic dynamics of semiconductor materials via surface hopping method1
Photoelectron spectroscopy and density functional theory calculations of binary Vn C3/− (n = 1 − 6) clusters1
Constrained density functional theory plus the Hubbard U correction approach for the electronic polaron mobility: A case study of TiO21
Reaction mechanism of one-step conversion of ethanol to 1,3-butadiene over Zn-Y/BEA and superior catalysts screening1
Enhanced photovoltage for inverted perovskite solar cells using delafossite CuCrO2 hole transport material1
Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines1
A novel class of phase space representations for the exact population dynamics of two-state quantum systems and the relation to triangle window functions1
Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study1
Mg and Ni incorporated ZnO diluted magnetic semiconductor for magnetic and photo-catalytic applications1
Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts1
Tracking twisted intramolecular charge transfer and isomerization dynamics in 9-(2,2-dicyanovinyl) julolidine using femtosecond stimulated Raman spectroscopy1
Interactions of cationic surfactant cetyl-trimethyl ammonium bromide with ammonium nitrate: Surface and thermodynamic studies1
Protein templated Au-CuO bimetallic nanoclusters toward neutral glucose sensing1
Non-adiabatic couplings induced complex-forming mechanism in H+MgH+ → Mg++H2 reaction1
High-performance chemical information database towards accelerating discovery of metal-organic frameworks for gas adsorption with machine learning1
Photodissociation dynamics of H2S+ via A2A1(1, 8, 0) excited state1
Theoretical study on photodissociation dynamics of vibrational excited states of H2S in the first absorption band1
Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy1
Fine-structure branching ratios N(2D5/2)/N(2D3/2) above threshold N(2D5/2.3/2)+N(2D5/2.3/2) for 14N2 and 15N21
Polydopamine anchored poly(2-methyl-2-oxazoline)/poly(4-vinyl pyridine) mixed brushes with switchable properties for pepsin adsorption1
Imaging photodissociation dynamics of MgO at 193 nm1
Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at anab initioQM/MM level using the reference-potential method1
Fabrication for improved photocatalytic H2 production using γ-ray irradiation: Yolk-shell and hollow structures derived from MIL-1251
CO2 reduction on metal-doped SnO2(110) surface catalysts: Manipulating the product by changing the ratio of Sn:O1
Comparison study of structural thermostability of SiO2 supported Au@Pt and Au@Pd core-shell nanoparticles1
Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex1
Mixed quantum classical reaction rates based on the phase space formulation of the hierarchical equations of motion1
Theoretical identification of key structural factors for strong magnetic anisotropy in Ni(II) complexes1
Spin-orbit coupling in molecular complexes beyond van der Waals regime: Key factors for further splitting of 2P3/2 ground state1
Expanded porphyrin nanosheet for metal-free photocatalytic water splitting using visible light1
Comparison of multi-task approaches on molecular property prediction1
Preparation and supercapacitive performance of CuFe2O4 hollow-spherical nanoparticles1
Theoretical Screening of Transition Metal Single Atoms Anchored on γ-Graphyne as Electrocatalysts for Nitrogen Reduction Reaction0
Theoretical Insights into Impact of Direct Transfer Coupling on Conductance Spectrum of Diradical Molecular Junction0
Modified hot plate method for synthesizing MoO3 nanoplates0
Effects of single quantum rotational excitation on reaction of F+D2 at collision energies between 44 and 164 cm−10
Rotationally resolved spectrum of the A2 A″-X2 A″ band of 1-indanyl radical0
Chinese Abstracts0
Theoretical investigations of electrochemical nitrogen reduction on single transition metal atom catalysts supported by 1T-MoSe20
Formation of multiple quantum wells m 2D/3D perovskite heterostructures invalidates phonon bottleneck effect0
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations0
Controllable modulation of morphology and property of CsPbCl3 perovskite microcrystals by vapor deposition method0
Experimental Observation of Fine Secular Frequency Resonance Oscillation with a Rectilinear Ion Trap Mass Spectrometer0
Chinese Abstracts0
Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations0
Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model0
Ligand binding and release investigated by contact-guided iterative multiple independent molecular dynamics simulations0
∧-type doublets and lifetime broadening in the B2Π–X2Π electronic origin band of C6H0
Chinese Abstracts0
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating0
Chinese Abstracts0
Theoretical Study on CO2 Hydrogenation on In2O3(111) Supported Single-Atom Catalysts: Horiuti-Polanyi versus Non-Horiuti-Polanyi Mechanism0
Structural Features of Liquid DMSO from Temperature-Dependent Raman Spectroscopy and Theoretical Calculations0
Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study0
Reaction coordinates by nonlinear dimensionality reduction0
Low temperature ammonia synthesis from atomic N and water on rutile TiO2(110)0
Chinese Abstracts0
Phase transition and bond symmetrization associated with noble gas bond in XeO30
Impact of Zn(II) ions on crystallization and thermal properties of Poly(lactic acid)0
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