Chinese Journal of Chemical Physics

Article	Citations
Low temperature ammonia synthesis from atomic N and water on rutile TiO2(110)	17
Chinese Abstracts	16
Impact of Zn(II) ions on crystallization and thermal properties of Poly(lactic acid)	16
Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential	14
Modified hot plate method for synthesizing MoO3 nanoplates	11
Rationally-designed sandwiched nanostructures boosting Fe-N based catalysts toward efficient oxygen reduction electrocatalysis in acidic medium	11
Chinese Abstracts	10
Ten-dimensional quantum dynamics study of H+CH3D → H2+CH2D reaction	10
Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study	10
Reaction coordinates by nonlinear dimensionality reduction	10
Effects of single quantum rotational excitation on reaction of F+D2 at collision energies between 44 and 164 cm−1	10
Structured eigenvalue problems in electronic structure methods from a unified perspective	9
Development and characterization of a narrow-pulsed molecular beam system	9
Ru/Ir on Fe2O3 as an Efficient Catalyst for Preferential Oxidation of CO towards Hydrogen Purification	9
Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations	9
Global Diabatic Potential Energy Surfaces for the Two Lowest States of Li3	9
Marcus’ electron transfer rate revisited via a Rice-Ramsperger-Kassel-Marcus analogue: A unified formalism for linear and nonlinear solvation scenarios	9
Rotationally resolved spectrum of the A2 A″-X2 A″ band of 1-indanyl radical	9
Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model	9
A Trifluoromethyl-Containing Pyrrolo[3,2-b]pyrrole Photoinitiator with Long Wavelength in Radical Photopolymerization under LED Irradiation	9
Accelerating Hartree-Fock Self-Consistent Field Calculation on C86/DCU Heterogenous Computing Platform	8
Vibrational Mode Selectivity in Dissociative Ionization of 2-Ethoxyethanol: An IR-VUV NRIFD-IR Spectroscopic Study	8
Laser-induced fluorescence spectroscopy of uranium monofluoride	8
Chinese Abstracts	7
Fabrication and STM Characterization of Spiral MoS2-Graphene/SiC Heterostructure	7

Photodissociation dynamics of nitrous oxide: The O(1D)+N2(X1Σg+) product channel	7
Chinese Abstracts	7
Coverage dependent dissociative adsorption of HCl on Au(111)	7
Interaction of Magnesium Ion and Acetate Anion in Bulk Water: Toward High-Level Machine Learning Potential	7
Adsorption of O2 on cationic gold clusters: Analyses on bonding strength and extent of activation	7
Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations	7
Single-Molecule Detection by Silicon-based Photonic Integrated Circuits Chip	7
Thermochromism of 1,4-bis[2-(4-pyridyl)ethenyl]-benzene derivatives	6
Ligand binding and release investigated by contact-guided iterative multiple independent molecular dynamics simulations	6
Catalytic pyrolysis of biodiesel surrogate over HZSM-5 zeolite catalyst	6
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations	6
Vacuum ultraviolet photodissociation dynamics of OCS via the F Rydberg state: The S(3PJ = 2, 1, 0) product channels	6
Crystallographic groups prediction from chemical composition via deep learning	6
Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy	6
Theoretical investigations of electrochemical nitrogen reduction on single transition metal atom catalysts supported by 1T-MoSe2	6
∧-type doublets and lifetime broadening in the B2Π–X2Π electronic origin band of C6H	6
Mutants only partially represent characteristics of calcium-release-activated calcium channel gating	6
Controllable modulation of morphology and property of CsPbCl3 perovskite microcrystals by vapor deposition method	6
Formation of multiple quantum wells m 2D/3D perovskite heterostructures invalidates phonon bottleneck effect	5
Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling	5
Frequency-stabilized mid-infrared laser source for precision spectroscopy	5
Theoretical Study on CO2 Hydrogenation on In2O3(111) Supported Single-Atom Catalysts: Horiuti-Polanyi versus Non-Horiuti-Polanyi Mechanism	5
Development and application of ultrafast circular dichroism spectroscopy techniques	5
Chinese Abstracts	5
Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4	5
Aggregation-induced emission with large redshift in 2,7-diphenyl-fluorenone: Reality or artifact?	5
Theoretical Screening of Transition Metal Single Atoms Anchored on γ-Graphyne as Electrocatalysts for Nitrogen Reduction Reaction	5
Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O	5
Phase transition and bond symmetrization associated with noble gas bond in XeO3	5
Flexible planar micro-supercapacitors based on carbon nanotubes	5
Detection of radiocarbon dioxide with double-resonance absorption spectroscopy	5
Polydopamine anchored poly(2-methyl-2-oxazoline)/poly(4-vinyl pyridine) mixed brushes with switchable properties for pepsin adsorption	5
Photodissociation dynamics of H2S+ via A2A1(1, 8, 0) excited state	4
Energy-transfer in CsPbBr3 nanocrystals: Sensitization of porphyrin triplets	4
Structural Features of Liquid DMSO from Temperature-Dependent Raman Spectroscopy and Theoretical Calculations	4
Facet-Dependent Growth of Pd Particles on the Polar Surfaces of ZnO	4
Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model	4
Exploration of earth-abundant transition metals (Fe, Co, Ni) doped on W18O49 system as electrocatalysts for urea productiont	4
Theoretical Insights into Impact of Direct Transfer Coupling on Conductance Spectrum of Diradical Molecular Junction	4
Effect of surface oxygen on dissociation of methane on Cu(100)	4
Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting	4
Ultraviolet photodissociation of 2-methylallyl radical	4
NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions	4
Lattice Dynamics and Thermal Conductivity of FeO2 under High Pressure and High Temperature	3
Reusable Shape-Memory Amorphous Structure Color Photonic Paper for Press Printing	3
Huge tunneling magnetoresistance in magnetic tunnel junction with Heusler alloy Co2MnSi electrodes	3
Detailed Mechanism Investigation of Nitrate Reduction Reaction on Single-atom Catalysts Supported on 3N-coordinated Nitrogen-doped Graphene	3
Identification of Amide Oxygen as First Protonation Site in Gaseous Short Peptides: Theoretical Evidence from a First-Principles Study	3
A method for directly counting and quantitatively comparing aggregated structures during cluster formation	3
Kinetics study on reaction of atenolol with singlet oxygen by directly monitoring the 1O2 phosphorescence	3

A Plasma Injection Ion Source for Photoelectron Imaging of Metal-Containing Anions	3
Generalized Energy-Based Fragmentation DLPNO-CCSD(T) Approach at Complete Basis Set Limit and Its Application to Benzene Clusters	3
On the bonding nature of noble gas compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)	3
Dynamic variation of excitonic coupling in excited bilayer graphene quantum dots	3
Effect of Na+ on Preparation of Biochars and Their Applications in Energy Storage	3
Spectroscopic Constants and Anharmonic Force Field of Thiocarbonyl Thioketen and its Isomers: A Theoretical Study	3
Brightening of dark excitons in single-walled carbon nanotubes: Investigation by many-body Green’s function theory	3
Unbiased fuzzy global optimization of Morse clusters with short-range potential for N ≤ 400	3
Study on generation of metal–fluorides, YbF and PbF	3
Mechanistic insights into excitonic photoluminescence in hybrid organic–inorganic perovskites with targeted regulation of organic cations	3
Experimental observation of fine secular frequency resonance oscillation with a rectilinear ion trap mass spectrometer	3
Impact of pH on Fuzzy Interactions between Two Intrinsically Disordered Proteins	3
Theoretical Studies on Stability of Oxygen-Evolving Center Model Complex Mn4CaO4 in Oxidative Condition	3
Chinese Abstracts	3
Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface	3
Protein templated Au-CuO bimetallic nanoclusters toward neutral glucose sensing	3
Excitation symmetry and origin of dark states in π-conjugated molecules	2
Probing effect of solvation on photoexcited quadrupolar donor-acceptor-donor molecule via ultrafast Raman spectroscopy	2
Structure and vibrational spectroscopy of 2-methylallyl alcohol	2
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	2
Preparation and Electrochemical Performance of N-Doped Carbon Nanospheres Supported Multiple Transition Metal Sulfides Electrocatalyst	2
QM/MM study on enzymatic mechanism in sinigrin biosynthesis	2
Elimination of Buried Interface Defects for Highly Efficient and Stable Wide-Bandgap Perovskite Solar Cells	2
Chinese Abstracts	2
Insight of excited state dynamics in perylenediimide films with diisopropylphenyl- and undecane- substitution	2
Recent advances in analyzing protein and peptide structures at interfaces using vibrational sum-frequency generation	2
Bias-polarity dependent electroluminescence from a single platinum phthalocyanine molecule	2
Alternative role of motif B in template dependent polymerase inhibition	2
Theoretical study of hydrogen-bond interactions of CO2 in organic absorbent 1,3-diphenylguanidine	2
Mononuclear carbonyl anion complexes of groups IV and V metals	2
Infrared spectroscopy of neutral clusters based on a vacuum ultraviolet free electron laser	2
Optical propagation of exciton polaritons in ultrathin van der Waals microcrystals down to few monolayers	2
Comparative analysis of hydration layer reorientation dynamics of antifreeze protein and protein cytochrome P450	2
Influence of atomistic protrusion on the substrate on molecular luminescence in tunnel junctions	2
Machine learning approach accelerates search for solid state electrolytes	2
Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity	2
Change point detection and trend analysis for time series	2
Excess-electron attachment and ionization of aqueous uridine monophosphate anion	2
Enhanced photovoltage for inverted perovskite solar cells using delafossite CuCrO2 hole transport material	2
Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study	2
Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite	2
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	2
Limits in enhancement factor in near-brewster angle reflection pump-probe two-dimensional infrared spectroscopy	2
Generalized quantum master equation: A tutorial review and recent advances	2
Design of CuCs-doped Ag-based catalyst for ethylene epoxidation	2
First principles study of atomic adsorption on (111) and (100) surfaces of iridium	2
Tracking twisted intramolecular charge transfer and isomerization dynamics in 9-(2,2-dicyanovinyl) julolidine using femtosecond stimulated Raman spectroscopy	2
Imaging ultraviolet light-induced oxygen vacancy diffusion on TiO2(110) surface	2
Chinese Abstracts	2
Direct observation of long-lived vibrational hot ground states by ultrafast spectroscopy and visible/lnfrared double excitation fluorescence	2
Peltier effect in noninteracting double quantum dots	2
Photodissociation of HCO radical via Ã2 A″ state: Accurate determination of bond dissociation energy D0(H–CO)	2
One-pot synthesis of tetraarylpyrrolo[3,2-b]pyrrole dopant-free hole-transport materials for inverted perovskite solar cells	2
Kinetics and mechanism of catalytic reduction of U(VI) with hydrazine on platinum catalysts in nitric acid media	2
Copula approach to exchange-correlation hole in many-electron systems with strong correlations	2
Controlling metalation reaction of phthalocyanine with cobalt at single-molecule level on Au(111) surface	2
Preparation and supercapacitive performance of CuFe2O4 hollow-spherical nanoparticles	2
Electron energy spectroscopic mapping of surface plasmon by parallel scanning method	2
Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes	2
Activation of single atom alloys towards alkyl C–H bond: A theoretical study	2
Accelerated interfacial charge transfer in Br-gradient MAPbI3-xBrx perovskite thin films	2
Crayfish shell waste as safe biosorbent for removal of Cu2+ and Pb2+ from synthetic wastewater	2
Interactions of cationic surfactant cetyl-trimethyl ammonium bromide with ammonium nitrate: Surface and thermodynamic studies	1
State-to-state quantum dynamical study of H + Br2 → HBr + Br reaction	1
Chinese Abstracts	1
Restructuring of 4H phase Au nanowires and its catalytic behavior toward CO electro-oxidation	1
Photodissociation dynamics of H2S+ near 325 nm	1
Stability of fluorescence emission from gold nanoclusters and photocatalytic redox on surface	1
Theoretical Study on Photoinduced Triplet Electron Transfer at the Interface of Pd-Octaethylporphyrin and Tungsten Disulfide	1
Effect of Morphology Structures on Hydrogen Evolution Reaction and Oxygen Evolution Reaction Performances of Mo2CO2 Mxene	1
Spectroscopic identification and bonding properties of HNCOCa+: A matrix isolation and computational study	1
Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)	1
Investigation of 10 kHz filtered Rayleigh scattering and CH2O planar laser-induced fluorescence measurement in two-stage swirl combustor	1
Ultrafast electron transfer in all-small-molecule photovoltaic blends promoted by intermolecular interactions in cyanided donors	1
Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study	1
Spin-orbit coupling in molecular complexes beyond van der Waals regime: Key factors for further splitting of 2P3/2 ground state	1
Promoting effect of Co(OH)2 for supported Pt nanocatalysts toward catalytic hydrolysis of ammonia borane	1
Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics	1
Theoretical design of molecular diode based on thiol- and amino- terminated molecules	1
Dissociative photoionization ofm-xylene	1

Direct observation of electron-vibration coupling at MXene-solvent interface	1
Interfacial modification of NiOx by self-assembled monolayer for efficient and stable inverted perovskite solar cells	1
On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound	1
Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts	1
Excited-State Proton Transfer Dynamics of Fisetin in Acetonitrile and Methanol	1
Primary processes in bacterial reaction center revealed by femtosecond broadband fluorescence spectroscopy	1
Reducing Perovskite Defects in High-Qualified Inorganic Perovskite Solar Cells by Doping with Diethylammonium Iodide	1
Effect of protein dimerization on ion conductivity of gramicidin a channel studied using polarizable force field	1
Author Correction to “Mesoscale Simulation of Vesiculation of Lipid Droplets”	1
Effects of surface defects on adsorption of CO and methyl groups on rutile TiO2(110)	1
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	1
Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation	1
Chinese Abstracts	1
High-performance chemical information database towards accelerating discovery of metal-organic frameworks for gas adsorption with machine learning	1
K-means find density peaks in molecular conformation clustering	1
Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy	1
Seaweed-derived hierarchically porous carbon for highly efficient removal of tetracycline	1
Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene	1
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions	1
GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds	1
Ab initiomolecular dynamics study of dissociative adsorption of H2 on defective graphene-supported Cu19 cluster	1
Author correction to “Enhanced property of thin cuprous oxide film prepared through green synthetic route”	1
Interaction energy prediction of organic molecules using deep tensor neural network	1
Photoelectron spectroscopy and density functional theory calculations of binary Vn C3/− (n = 1 − 6) clusters	1
Effects of fluorescent pair on the kinetics of DNA strand displacement reaction	1
Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences	1
Advanced techniques for quantum-state specific reaction dynamics of gas phase metal atoms	1
Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions	1
MLIMC: Machine learning-based implicit-solvent Monte Carlo	1
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering	1
Ultrafast decay dynamics of N-ethylpyrrole excited to the S1 electronic state: A femtosecond time-resolved photoelectron imaging study	1
H-atom transfer reaction of photoinduced excited triplet duroquinone with tryptophan and tyrosine in acetonitrile-water and ethylene glycol-water homogeneous solutions	1
Size-dependent reactivity of chromium oxide cluster anions (CrO3)1−4O− towards alkanes	1
Chinese Abstracts	1
Surface-reconstructed oxygen-vacancy-rich amorphous-crystalline Ni(Co) heterostructure for boosted oxygen evolution reaction	1
Relative molecular orientations in organic optoelectronic films probed via polarization-selected UV/IR mixed frequency ultrafast spectroscopy	1
Direct observation of singlet ππ∗ and nπ* equilibrium state in 2-amino-1,3,5-triazine solution	1
Chinese Abstracts	1
Theoretical investigations on photodissociation dynamics of deuterated alkyl halides CD3CH2F	1
Photodissociation studies on (H2O) n +(n=2–5) clusters at 308 nm	1
C2-Si: A novel silicon allotrope in monoclinic phase	1
Computational characterization of nanosystems	1
Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes	1
Concentration-dependent influence of silver nanoparticles on amyloid fibrillation kinetics of hen egg-white lysozyme	1
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer	1
Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection	1
Traditional and machine learning approaches in structure-based drug virtual screening	1
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	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
Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex	1
Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy	1
Substituent effects on the photocatalytic properties of a symmetric covalent organic framework	1
Signatures for coexistence of monoclinic and hexagonal phases in GaTe nanoflakes	1
Surface states of photoelectrodes by surface-specific steady-state and time-resolved sum frequency spectroscopies	1
Effects of hydrogen bonds on two-photon absorption of Green fluorescent protein chromophore analogue	1
Enhanced crystal quality of perovskite via protonated graphitic carbon nitride added in carbon-based perovskite solar cells	1
A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML) reaction intermediate: A theoretical study	1
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level	0
Chinese Abstracts	0
Combined experimental and theoretical study on low-lying electronic states of CuO−	0
Saturated cavity ring-down spectroscopy of 12C16O2 near 1.57  µm	0
Theoretical study on photodissociation dynamics of vibrational excited states of H2S in the first absorption band	0
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	0
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations	0
Identifying diffusion limiting current to unravel the intrinsic kinetics of electrode reactions affected by mass transfer at rotating disk electrode	0
Plasmon induced heat funneling from Au to Cu in the bimetallic Au@Cu core-shell nanoparticles	0
Investigation on binding between cations and amides using UV Raman spectroscopy	0
Chinese Abstracts	0
Fabrication and excellent properties of polyvinylidene fluoride/graphene composite films as thermal interface materials	0
Ion-neutral photofragment coincidence imaging of photodissociation dynamics of ionic species	0
Evaluating first-order molecular properties of delocalized ionic or excited states in molecular aggregates by renormalized excitonic method	0
Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO2	0
Unraveling ethylene carbonate-propylene carbonate disparity at electrode interface using femtosecond sum frequency generation vibrational spectroscopy	0
Turmeric-based Green Carbon Quantum Dots for Bacterial Labeling and Cell Imaging	0
Imaging photodissociation dynamics of MgO at 193 nm	0
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming	0
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2	0
Kinetic evidence for methanol trimer assisted proton transfer: Transient absorption study on excited triplet state of 4-hydroxy-4′-nitrobiphenyl	0
Accelerated global optimization of metal cluster structures via the deep neural network complemented with transfer learning and genetic algorithm	0
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	0
Activity and adsorption behavior of oxygen on rutile TiO2(110)	0
Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces	0
Non-adiabatic couplings induced complex-forming mechanism in H+MgH+ → Mg++H2 reaction	0
Sequence-Independent CRISPR-Based Transcription Regulators Responding Endogenous and Exogenous Molecules	0
Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels	0
Review and perspective of single-molecule spectroscopy for chemistry	0
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy	0
Ion-velocity imaging study of dissociative charge exchange reactions between Ar+ and trans- / cis-	0
Surface chemistry and photochemistry of cyclohexane on rutile TiO2(110)	0
Structural dynamics of amyloid β peptide binding to acetylcholine receptor and virtual screening for effective inhibitors	0
Concentration-dependent effect of Nickel ions on amyloid fibril formation kinetics of hen egg white lysozyme: A Raman spectroscopy study	0
Chinese Abstracts	0
Characterization and visible light photocatalytic activity of cucurbit[n]urils/CdS-MoS2	0
Oxygen reduction reaction activity of Fe-based dual-atom catalysts with different local configurations via graph neural representation	0
Evaluating harmonic oscillator propagator with stochastic decoupling	0