Chinese Journal of Chemical Physics

Article	Citations
Chinese Abstracts	15
Lattice dynamics and thermal conductivity of FeO2 under high pressure and high temperature	12
Cesium- and Chlorine-Doped MAPbI3 Perovskites under Open-Air Conditions for Efficient and Stable Photovoltaic Devices	12
Controllable modulation of morphology and property of CsPbCl3 perovskite microcrystals by vapor deposition method	12
Development and characterization of a narrow-pulsed molecular beam system	11
Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes	11
Variational quantum simulation of dynamical quantum phase transition in Markovian open quantum systems	11
A trifluoromethyl-containing pyrrolo[3,2-b]pyrrole photoinitiator with long wavelength in radical photopolymerization under LED irradiation	11
Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study	9
Elimination of buried interface defects for highly efficient and stable wide-bandgap perovskite solar cells	9
A Tribute to Prof. Fanao Kong	9
Geometric structures and electronic properties of Co2Ge10−/0: Anion photoelectron spectroscopy and quantum chemistry calculations	9
Doubly charged carbon dioxide produced by electron impact with molecular clusters	9
A cost-effective approach to precisely estimate singlet-triplet energy gaps in MR-TADF molecules: Combining delta self-consistent field and time-dependent density functional theory methods	9
Peltier effect in noninteracting double quantum dots	8
From Solvent-Dependent Singlet Charge Transfer to Efficient Triplet Generation: Significant Role of Platinum(II) Acetylide Bridges in Excited-State Dynamics of Donor-Acceptor-Donor Structures	8
Identification of amide oxygen as first protonation site in gaseous short peptides: Theoretical evidence from first-principles study	8
Surface synergistic protections on red phosphorus anode material by poly(3,4-ethylenedioxythiophene) coating and electrolyte strategy in sodium ion batteries	8
Ab initio chemical kinetics of (2-furyl)(hydroxy)methyl with O2	8
Tracking twisted intramolecular charge transfer and isomerization dynamics in 9-(2,2-dicyanovinyl) julolidine using femtosecond stimulated Raman spectroscopy	7
Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC	7
Chinese Abstracts	7
Conformational analysis and vibrational spectroscopy of neutral and cationic monoethanolamine	7
Investigation of 10 kHz filtered Rayleigh scattering and CH2O planar laser-induced fluorescence measurement in two-stage swirl combustor	7
Theoretical study of proton-coupled electron transfer reaction in metal-hydride complexes	7

KSSOLV-GPU 2.0: A lightweight MATLAB toolbox for GPU-accelerated plane-wave hybrid functional and spin-polarized density functional theory calculations	6
Tuning Ionic Potential of Metal Fluorides in Solid Polymer Electrolytes for High-Rate Lithium Batteries	6
C2-Si: A novel silicon allotrope in monoclinic phase	6
A catalytic system for preparation of diazomethylenephosphoranes R3P = C = N2 from mixed phosphonium-sulfonium bisylide R3P = C = SPh2 and N2	6
Configuration Dynamics of Active Polymer Chain with Actively Driven Regions	6
Theoretical study of configurationally disordered bimetallic surfaces based on machine learning force field aided cluster expansion approach	6
First-principles insights into Ptn/ZnO(0001) catalyst: Regulation of metal-support interaction through surface polarity	6
Chinese Abstracts	6
Author correction to “Enhanced property of thin cuprous oxide film prepared through green synthetic route”	6
Ionization and dissociation of molecules triggered by intense femtosecond laser pulses	6
Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts	6
On-the-fly nonadiabatic dynamics of caffeic acid sunscreen compound	6
Development of a double-well potential upon collisional activation that facilitates proton transfer in 9-methyl-8-oxoguanine-9-methyladenine base-pair radical cation	6
Photochemistry of potassium ferrocyanide and its reaction with uridine 5′-monophosphate in aqueous solution under ultraviolet irradiation	5
Vibrational resolved photoelectron imaging and theoretical study of the group IVB transition metal oxides anions: MO2− (M=Ti, Zr, and Hf)	5
Quantum Interference Between H(1s)+H(2s) and H(1s)+H(2p) Channels in Photodissociation of H 2 ( J	5
Solvent effect of water on the UV-B absorption of plant sunscreen agents	5
Generation of intense terahertz waves and its applications	5
Revisiting active sites for nitrogen reduction reaction on 2D materials supported metal atoms: A theoretical investigation	5
Chinese Abstracts	5
Ion-velocity imaging study of dissociative charge exchange reactions between Ar+ and trans- / cis-	5
Extended dissipaton theory for higher-order bath couplings and application to non-condon spectroscopy with anharmonicity	5
Scaling rule, energy distribution and energy level analysis for morse oscillator by virtue of Hermann-Feynman theorem	5
Chinese Abstracts	5
Mononuclear Nickel Complexes for CO2 Photoreduction	5
Phototactic poly(N-isopropyl acrylamide) microgels with photoresponsive property	5
Sum frequency generation vibrational spectra of perovskite nanocrystals at the single-nanocrystal and ensemble levels	5
Atomic-level mechanistic insights into carbonate electrolyte degradation on high-voltage LiCoO2 cathodes	5
Parameterization of reactive force field for thiol oxidation and disulfide linking	5
Phase Transition of Fe-Co Alloy under Magnetic Field with Machine Learning Force Field	5
Theoretical identification of key structural factors for strong magnetic anisotropy in Ni(II) complexes	5
Be2H3L2− (L=CH3 and F–I): Hyperhalogen anions with ultrashort beryllium-beryllium distances	4
Epitaxial growth of black phosphorene monolayer on ZnO(110) substrate	4
A novel raman spectrometer using Bessel-like laser beam for homogeneous phases and interface detections	4
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy	4
Unraveling Nonradiative Effects and Reaction Mechanism of Aza-Paternò-Büchi Reaction Catalyzed by a Cu(I) Complex	4
Reactions between HOCO+ and H2 produce water: A computational study	4
Reusable shape-memory amorphous structure color photonic paper for press printing	4
Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations	4
Studying the Impact of Water on Excited-State Dynamics of 2,5-Dimethylbenzoxazole	4
Zinc phthalocyanine as a promising photosensitizer for triplet-triplet annihilation upconversion	4
Characterization and visible light photocatalytic activity of cucurbit[n]urils/CdS-MoS2	4
Mechanical properties of Al2O3/FeCo interface under magnetic field: A molecular dynamics study	4
Rationally-designed sandwiched nanostructures boosting Fe-N based catalysts toward efficient oxygen reduction electrocatalysis in acidic medium	4
Machine learning-based discovery of metal-organic frameworks for effective iodine capture in nuclear waste management	4
Selective synthesis of bio-based benzaldehyde using magnetic CoFe2O4@Biochar(HTR) catalyst	4
Phase transition and bond symmetrization associated with noble gas bond in XeO3	4
Generalized energy-based fragmentation DLPNO-CCSD(T) approach at complete basis set limit and its application to benzene clusters	4
Exciton and vibrational dynamics of MAu24(SR)18 (M=Pd, Pt) nanoclusters	4
Flexible colloidal quantum dot lasers enabled by self-assembly	4

Chinese Abstracts	4
Adaptability of electron-localization strategy for achieving planar tetracoordination: Nitrogen versus carbon	4
DFT studies of CO reaction behavior on α-Fe2O3(001) oxygen-vacancy surface in chemical looping reforming	4
Machine Learning Predicts Accurate Parameters of the Simplified Tamm-Dancoff Approximation Method for Excited-State Calculations	4
Anisotropic Diffusion of an Isolated Hard Ellipse in a 2D Hard-Disk Bath	4
Chinese Abstracts	4
Advances in component separation methods of lignocellulosic biomass	4
Extension of integral of first passage times towards multi-point polymer adsorption	3
Mechanistic insights into intramolecular energy transfer dynamics in photosensitizers for triplet-triplet annihilation upconversion	3
Bond-selective chemistry: A foundation for bond-selective imaging	3
Crossed-beam studies of aluminum atom cooling via inelastic collisions with O2 molecules	3
Photoelectron spectroscopy and density functional theory calculations of binary Vn C3/− (n = 1 − 6) clusters	3
Insight of excited state dynamics in perylenediimide films with diisopropylphenyl- and undecane- substitution	3
Chinese Abstracts	3
Influence of radio-frequency voltage on electron spin resonance spectroscopy in scanning tunneling microscopy	3
Ab initio Potential Energy Surfaces and Low–Temperature Collisional Dynamics for Rotational De-excitation of HNC and HCN by Ar	3
Anion photoelectron imaging and theoretical study of Cu(CO)3−	3
Mononuclear carbonyl anion complexes of groups IV and V metals	3
Structure and vibrational spectroscopy of 2-methylallyl alcohol	3
RAKAN: An Efficient Residual-Connected Graph Neural Network for Predicting Molecular Potential Energy Based on Attention Mechanism and Kolmogorov-Arnold	3
Tuning gene expression by hairpin elements near the start codon of mRNA in mammalian cells	3
Machine learning density functional compatible with dispersion correction for non-covalent interactions	3
High-resolution photoelectron spectroscopy of cryogenically cooled TiO2CH3OH−: An investigation of methanol splitting by TiO2−/0	3
Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer	3
Uncovering self-optimization of single-atom alloy for active CO2 electrochemical reduction reaction	3
Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study	3
Exploring Bonding Properties, Extraction and Separation Performance of Furan-based N,O-Hybrid Extractants for Am(III) and Eu(III)	3
Theoretical insights into impact of direct transfer coupling on conductance spectrum of diradical molecular junction	3
Enhanced methanol decomposition via metal-support interaction on Ni/CeO2(111) surface	3
Conformational order of spacer cations dictates coherent phonon oscillations in two-dimensional organic-inorganic perovskites	3
Chinese Abstracts	3
Interfacial modification of NiOx by self-assembled monolayer for efficient and stable inverted perovskite solar cells	3
Rejuvenation and memory effects in WCA systems: A free-volume perspective on hierarchical relaxation dynamics	3
Unveiling salt-dependent conformation changes and kinetics of interfacial MicroRNA Let-7c molecules using SFG-VS	3
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions	3
PyQED: A python framework for ab initio geometric quantum dynamics	3
Modulation of electronic states in bimetallic-doped nitrogen-carbon based nanoparticles for enhanced oxygen reduction kinetics	3
Thermally induced transformation from Cu/FeO/Pt(111) to CuPt3/FeO/Pt(111)	3
Influence of atomistic protrusion on the substrate on molecular luminescence in tunnel junctions	3
Infrared Photodissociation Spectroscopy of D2-tagged Cations Prepared in a Cryogenic Ion Trap	3
Exciton dynamics in edge-on ZnPc-F8ZnPc system: Insights from quantum simulations	3
Collision-induced relaxation of CH(X2∏, υ=0) radical by He, Ar, and N2 under low-temperature supersonic flow condition	3
Theoretical investigations of electrochemical nitrogen reduction on single transition metal atom catalysts supported by 1T-MoSe2	3
Copula approach to exchange-correlation hole in many-electron systems with strong correlations	3
Stability of fluorescence emission from gold nanoclusters and photocatalytic redox on surface	3
Insight into alkali cation effect on CO2 electroreduction catalyzed by monodispersed Cu-N-C under applied potential	2
Chinese Abstracts	2
Integrating multiple time step method and implicit solvent model for molecular dynamics simulations of proteins	2
Chinese Abstracts	2
Dynamic Role of Conical Intersection Topographies in Nonadiabatic Photodissociation of 2-Substituted Thiophenols	2
Non-covalent interaction of heteroaromatic: Rotational spectroscopy of the thiazole-formic acid complex	2
Ultrafast excited-state dynamics of halogen-substituted squarylium: Absence of the heavy-atom effect	2
Generalized energy-based fragmentation TDDFT-ris method and its application to electronic spectra and asymmetry factors of large systems	2
The critical role of histidine in copper (II) coordination	2
Dynamic intermolecular space for reversible CO2 capture and release	2
Preparation and electrochemical performance of N-doped carbon nanospheres supported multiple transition metal sulfides electrocatalyst	2
Chinese Abstracts	2
Design strategy of polymer matrix to regulate room temperature phosphorescence efficiency	2
DFT study on the catalytic role of α-MoC(100) in methanol steam reforming	2
Crystallographic groups prediction from chemical composition via deep learning	2
Turmeric-based green carbon quantum dots for bacterial labeling and cell imaging	2
Fabrication and STM characterization of spiral MoS2-graphene/SiC heterostructure	2
Plasmon induced heat funneling from Au to Cu in the bimetallic Au@Cu core-shell nanoparticles	2
Time-Resolved Study of Vacuum Ultraviolet Excited State Dynamics in Pyrrole Using 160 nm Femtosecond Laser Pulses Generated by Four-Wave Mixing in Argon	2
A novel class of phase space representations for the exact population dynamics of two-state quantum systems and the relation to triangle window functions	2
Fabrication and excellent properties of polyvinylidene fluoride/graphene composite films as thermal interface materials	2
Structural parameters of branched polymers: Incorporation of kinetic Monte Carlo simulation with adjacency matrix	2
An apparatus for investigating the kinetics of plasmonic catalysis	2
Frequently Encountered Factors Which Obstruct Evaluation of Intrinsic Kinetics of Hydrogen Electrocatalytic Reaction	2
Activity and adsorption behavior of oxygen on rutile TiO2(110)	2
Magnetic property, electronic structure, and cationic dye removal ability of CuCP-MOF	2
Vibrational state distribution of cations induced by tunneling ionization of carbon monoxide in femtosecond strong laser fields	2
Effects of storage time and hydrogen peroxide on the formation of soy globulin 15S in 11S dilute solutions investigated by analytical ultracentrifugation	2
Quantitative measurements of second-order nonlinear susceptibility with collinear reflective second harmonic generation	2
Concurrently increasing specific energy and suppressing self-discharge of electrochemical capacitors by complexing carbon nanotubes with redox active units-containing charged copolymers	2
Excitation symmetry and origin of dark states in π-conjugated molecules	2
Unraveling interactions and catalytic mechanisms of ionic liquid [Bmim][BF4] and styrene oxide using sum frequency spectroscopy	2
Photodissociation dynamics of nitrous oxide: The O(1D)+N2(X1Σg+) product channel	2
Donor-Acceptor Engineering in Ca-doped NiOOH as a Stable Electrocatalyst for Urea Oxidation Reaction	2
Interaction of magnesium ion and acetate anion in bulk water: Toward high-level machine learning potential	2

QM/MM study on thermally activated delayed fluorescence mechanism of a three-coordinated Au(I) complex: Key roles of crystal environments	2
Experimental observation of fine secular frequency resonance oscillation with a rectilinear ion trap mass spectrometer	2
Recent implementations in kylin 1.3: Improved computational efficiency of ab initio DMRG and a spin-adapted version of EC-MRCI	2
Enhanced photocatalytic performance of anatase TiO2 by deposition-precipitation treatment	2
Molecular Dynamics Study of OH-Induced Disintegration of Cu/ZnO Catalysts Based on Machine Learning Potentials	2
Mechanistic study of initial quenching process in photocatalytic α-keto acids radical acylation: A general strategy for enhancing quantum efficiency	2
Threshold Behavior of Quasi-Ballistic Transport in Ultrafast Depletion-Field Dynamics at a GaAs Subsurface	2
Erratum to “Tunneling electrons triggered energy transfer between coherently coupled donor-acceptor molecules”	2
Enhanced triplet state of coralyne via DNA-templated gold nanostars	2
Solvent-dependent photophysical dynamics of nitro-substituted triphenylamine: Insights from spectroscopies and DFT calculations	2
Effects of coverage, water, and defects on Catechol/TiO2 interface	2
Transferring graph neural network models for predicting bond dissociation energy between datasets	2
Recent advances in analyzing protein and peptide structures at interfaces using vibrational sum-frequency generation	2
Carrier recombination and diffusion dynamics in LiBr passivated CsPbBr3 perovskite film with poly(9-vinylcarbazole) film underneath	2
Role of chromogenic aryl group orientation in regioisomeric oxazine mechanochromism	2
A green and recyclable catalytic pretreatment strategy for enhancing synthesis of biofuel	2
Formation of multiple quantum wells m 2D/3D perovskite heterostructures invalidates phonon bottleneck effect	2
Development of high-resolution photoelectron imaging with dual-reflection time of flight mass analyzer	2
High-Throughput Screening of 2D Dielectric Layers for H-Terminated Diamond Metal-Oxide-Semiconductor Field-Effect Transistors	2
Titanium doped nanoporous hematite photoanode modified with NiFeCoAlOOH nanoparticles for efficient photoelectrochemical water splitting	2
Theoretical study on CO2 hydrogenation on In2O3(111) supported single-atom catalysts: Horiuti-polanyi versus non-horiuti-polanyi mechanism	2
Spectroscopic identification and bonding properties of HNCOCa+: A matrix isolation and computational study	1
Short-Range Water Ordering Enhanced by Gold Nanoclusters via Machine Learning Potential Simulations	1
Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences	1
Statistical and Molecular Perspectives on Foam Stability: Structure-Property Relationships of Trimethylammonium Bromide at Interfaces	1
Absolute cross sections for direct and dissociative ionizations of oxygen molecule measured by 350–8000 eV electron impact	1
Polydopamine anchored poly(2-methyl-2-oxazoline)/poly(4-vinyl pyridine) mixed brushes with switchable properties for pepsin adsorption	1
A Tribute to Professor Xingxiao Ma	1
Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations	1
Laser-induced fluorescence spectroscopy of uranium monofluoride	1
Water-resistant and stretchable conductive ionic hydrogel fibers reinforced by carboxymethyl cellulose	1
Surface Au Doping Enhances Activity and Stability of PtCo Alloy for Oxygen Reduction Reaction: Insights from In Situ Characterization	1
Mechanistic insights into excitonic photoluminescence in hybrid organic–inorganic perovskites with targeted regulation of organic cations	1
Investigation of ultrafast excited-state dynamics of 3-furfural	1
Chinese Abstracts	1
Retraction: “Role of Polaron Spin State in Chirality-Induced Spin Selectivity”	1
Coverage Dependent Desorption Energy of Molecular Hydrogen Induced by Encounter Desorption: Quantum Tunneling Effects	1
Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C2N-supported single atom catalysts	1
Optical propagation of exciton polaritons in ultrathin van der Waals microcrystals down to few monolayers	1
A Microkinetic Study of CO2 Hydrogenation to Methanol on ZnZrO Catalyst	1
Enhanced photovoltage for inverted perovskite solar cells using delafossite CuCrO2 hole transport material	1
Nitrate reduction reaction on single-atom catalysts supported on 3N-coordinated nitrogen-doped graphene	1
Coverage dependent dissociative adsorption of HCl on Au(111)	1
Theoretical study of energy transfer between CO and CO2 based on full-dimensional potential energy surface	1
Theoretical screening of transition metal single atoms anchored on γ-graphyne as electrocatalysts for nitrogen reduction reaction	1
Diol-based deep eutectic solvent for cellulose hydrogels from corncob as solid electrolytes for zinc-ion hybrid supercapacitors	1
High-Resolution Rotational Spectroscopy of 1-Cyclohexenacetonitrile	1
Photodissociation dynamics of H2S+ near 325 nm	1
Unraveling ethylene carbonate-propylene carbonate disparity at electrode interface using femtosecond sum frequency generation vibrational spectroscopy	1
CO Adsorption Behavior on Au/TiO2 and Associated Size Effects Under the Influence of Ni Contamination	1
Theoretical study of dehydrogenation reaction mechanism on Cu10/TiO2, Au10/TiO2, Au8Cu2/TiO2, or Cu1/Au8Cu2/TiO2 surfaces	1
Measuring reaction rates for heterogeneous catalysis	1
Author correction to “Saturated cavity ring-down spectroscopy of 12C16O2 near 1.57 μm”	1
Sequence-independent CRISPR-based transcription regulators responding endogenous and exogenous molecules	1
Methane activation by closed-shell tantalum sulfide anions TaS3−	1
HCN Synthesis from Methane and Nitrogen Assisted by Magnetron Sputtering	1
Cavity-enhanced excitation of molecules with continuous-wave lasers	1
Structure of Water Molecules at Pt Electrode/Electrolyte Interface Probed by Heterodyne-Detected Second Harmonic Generation	1
Behavior characterization of hydrogen species on ZnO electrode during electrolytic reduction of water	1
Frequency-stabilized mid-infrared laser source for precision spectroscopy	1
Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pron-Tyr	1
Accelerating hartree-fock self-consistent field calculation on C86/DCU heterogenous computing platform	1
Removing Fermi resonance through deuterated molecules with single C–H bond in C–H stretching region of Raman spectra	1
Impact of pH on fuzzy interactions between two intrinsically disordered proteins	1
A plasma injection ion source for photoelectron imaging of metal-containing anions	1
Dimension-controllable and photo-responsive supramolecular organic framworks through cucurbit[8]uril-based self-assembly	1
Dissociative photoionization ofm-xylene	1
Design strategy of infrared 4-hydroxybenzylidene-imidazolinone-type chromophores based on intramolecular charge transfer: A theoretical perspective	1
Primary processes in bacterial reaction center revealed by femtosecond broadband fluorescence spectroscopy	1
Effect of surface oxygen on dissociation of methane on Cu(100)	1
Theoretical Insights into Heteroatom Substitution Engineering for Modulating the Luminescence Performance of Second Near-Infrared Fluorophores	1
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips	1
Excited-state proton transfer dynamics of fisetin in acetonitrile and methanol	1
Effects of reagent rotational excitation on OH+HCI→CI+H2O reaction	1
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine	1
Controlling decomposition reaction pathways of novel primary explosives at electronic structure level	1
Suppression of non-radiative recombination with efficient doping of Spiro-OMeTAD for high-performance perovskite solar cells	1
Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy	1
Tunneling electrons triggered energy transfer between coherently coupled donor-acceptor molecules	1
Theoretical Investigation of High-Performance Pure Red Multiple Resonance Thermally Activated Delayed Fluorescence Organic Lasers with Suppressed Efficiency Roll-Off	1
Passivation with Ion Polarization for Perovskite Solar Cells	1
Probing Vibronic Coupling in Molecular Oligomers with 1−0 Resonance Tip-Enhanced Raman Spectroscopy	1
Investigation of ultrafast photoisomerization dynamics of azobenzene derivative (E)-1-phenyl-2-((triisopropylsilyl)ethynyl)diazene	1
Saturated absorption spectroscopy of methane around 1667 nm	1
Ultraviolet photodissociation of 2-methylallyl radical	1
Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering	1
∧-type doublets and lifetime broadening in the B2Π–X2Π electronic origin band of C6H	1
First-principles thermodynamics study of CO/OH induced disintegration of precious metal nanoparticles on TiO2(110)	1
Chinese Abstracts	1
Probing Protein-Ligand Unbinding Kinetics with Temperature-Coupled Molecular Dynamics	1
Synthesis and electrochemical performance of single-atom catalysts derived from metal-organic frameworks	1
Signatures for coexistence of monoclinic and hexagonal phases in GaTe nanoflakes	1
Dynamic simulation on surface hydration and dehydration of monoclinic zirconia	1
Wide-temperature butyronitrile-based electrolyte: Structure dynamics and solvation behavior	1
Investigation on binding between cations and amides using UV Raman spectroscopy	1