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      Machine Learning Density Functional Compatible with Dispersion Correction for Non-covalent Interactions †
      Yapeng Zhang, Zipeng An, JingChun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Xiao Zheng
      DOI: 10.1063/1674-0068/cjcp2502013
      Abstract FullText HTML PDF
      Proposed Nanoscale Spin Field-Effect Transistors with 2D Ferroelectric Rashba Semiconductors
      Jing Chen, Mengshuo Kang, Qiwei Hu, Pan Gao, Tongwei Li, Liangyu Wang, Weiwei Ju, Wei Hu
      DOI: 10.1063/1674-0068/cjcp2412160
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      Coverage Dependent Desorption Energy of Molecular Hydrogen Induced by Encounter Desorption: Quantum Tunneling Effects
      Qingkuan Meng, Donghui Quan, Xiao-Hu Li, Qiang Chang
      DOI: 10.1063/1674-0068/cjcp2410141
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      Theoretical Study of Dehydrogenation Reaction Mechanism on Cu10, Au10, Au8Cu2, or Cu1/Au8Cu2/TiO2 Surfaces
      Hongwei Li, Ruimin Wang, Caifang Han, Bo Ren, Hongjun Fan
      DOI: 10.1063/1674-0068/cjcp2410136
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      Photodissociation Dynamics of D2S+ near 340 nm†
      Wenxin Wang, Chang Luo, Yuxin Tan, Yaling Wang, Ning Zhang, Liru Hu, Zhiwen Luan, Daofu Yuan, Xingan Wang, Xueming Yang
      DOI: 10.1063/1674-0068/cjcp2501002
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      Thermally Induced Transformation from Cu/FeO/Pt(111) to CuPt3/FeO/Pt(111)
      Xusong Wei, Xiu-e Li, Xiao Han, Richard Gubo, Pengju Ren, Ming Qing, Hong Wang, Yong-wang Li, Yong Yang, Xiao-Dong Wen, Xin Yu
      DOI: 10.1063/1674-0068/cjcp2412157
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      Exploring Bonding Properties, Extraction and Separation Performance of Furan-based N,O-Hybrid Extractants for Am(III) and Eu(III)
      Weiqing Dong, Lin Dai, An Yong Li
      DOI: 10.1063/1674-0068/cjcp2412162
      Abstract FullText HTML PDF
      Construction of Molecular Self-assembled Tessellations on Noble Metal Surfaces by Vertex Design
      Huimin Xu, Linjie Chen, Jin Zhao, Shijing Tan, Bing Wang
      DOI: 10.1063/1674-0068/cjcp2411147
      Abstract FullText HTML PDF
      Uncovering Self-Optimization of Single-Atom Alloy for Active CO2 Electrochemical Reduction Reaction
      Dan Wu, Xinyi Shen, Xue Zhang, Zhiguo Sun, Xiaokang Liu, Linlin Cao
      DOI: 10.1063/1674-0068/cjcp2409125
      Abstract FullText HTML PDF
      Parameterization of Reactive Force Field for Thiol Oxidation and Disulfide Linking
      Shengwei Yuan, Guohui Li
      DOI: 10.1063/1674-0068/cjcp2408115
      Abstract FullText HTML PDF
      Novel δ-MnO2/MXene Heterostructures as Cathode Materials for Zinc-Ion Hybrid Supercapacitors
      Shaolin Yang, Cheng Zhen, Panpan Fu, Fangfang Li, Zexi Chen, Jiandong Wu, Hui Lu, Chunping Hou
      DOI: 10.1063/1674-0068/cjcp2408108
      Abstract FullText HTML PDF
      Excited State Dynamics and Charge Transfer in Quinoidal Cyclopenta- dithiophene Derivative
      Xuesi Li, Wei Sun, Jin Wen
      DOI: 10.1063/1674-0068/cjcp2409120
      Abstract FullText HTML PDF
      Conformational Order of Spacer Cations Dictates Coherent Phonon Oscillations in Two-dimensional Organic‒Inorganic Perovskites
      Jing Lai, Wenyu Lv, Junjun Tan, Shuji Ye
      DOI: 10.1063/1674-0068/cjcp2410145
      Abstract FullText HTML PDF
      Synthesis and Electrochemical Performance of Single-Atom Catalysts Derived from Metal-Organic Frameworks
      Yu Zhang, Xiaoxiao Su, Xinmei Du, Lan Wei, Hao Zhang, Ling Jiang
      DOI: 10.1063/1674-0068/cjcp2410135
      Abstract FullText HTML PDF
      Ab initio Chemical Kinetics of (2-Furyl)(hydroxy)methyl with O2
      Lili Xing, Jintao Cui, Qianhao Chen, Liuchao Lian, Huanhuan Wang, Yunrui He, Mengjie Liu, Xuetao Wang
      DOI: 10.1063/1674-0068/cjcp2409128
      Abstract FullText HTML PDF
      A Catalytic System for Preparation of Diazomethylenephosphoranes R3P=C=N2 from Mixed Phosphonium–Sulfonium Bisylide R3P=C=SPh2 and N2
      Xiao-Yong Yang
      DOI: 10.1063/1674-0068/cjcp2407088
      Abstract FullText HTML PDF
      Photoconversion Efficiency of Polar Double Iodide Perovskite (CsRb)(GeSn)I6: Theoretical Investigation
      Rekia Larbi, Naouel Chelil, Mohammed Sahnoun, Omar Sahnoun
      DOI: 10.1063/1674-0068/cjcp2408107
      Abstract FullText HTML PDF
      Dissociation Mechanism of Inactive NLRP3 Assembly Revealed by Protein-Protein Binding Free-Energy Calculations
      Haochen Xu, SALBA, Zhonghuai Hou, Jie-Lou Liao
      DOI: 10.1063/1674-0068/cjcp2409122
      Abstract FullText HTML PDF
      Enhanced Methanol Decomposition via Metal-Support Interaction on Ni/CeO2(111) Surface
      Yi Tu, Xingwang Cheng, Luchao Huang, Dongling Zhang, Jun Hu, Qian Xu, Honghe Ding, Junfa Zhu
      DOI: 10.1063/1674-0068/cjcp2409130
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      Influence of Radio-frequency Voltage on Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy†
      Jiaan Cao, Lyuzhou Ye, Rui-Xue Xu, Xiao Zheng
      DOI: 10.1063/1674-0068/cjcp2409127
      Abstract FullText HTML PDF
      Robust, High-magnetic-field-resistance Design of Scanning Head Equipped with 12 T Superconductor Magnet and sub-Kelvin He-3 Cryostat
      Junwei Liu, Kesen Zhao, Aile Wang, Min Zhang, Jihao Wang, Yubin Hou, Wenjie Meng, Qingyou Lu
      DOI: 10.1063/1674-0068/cjcp2405077
      Abstract FullText HTML PDF
      Theoretical Study of Energy Transfer between CO and CO2 Based on Full-Dimensional Potential Energy Surface
      Yuquan Feng, Yihuang Jiang, Zhengyan Jiang, Jun Chen
      DOI: 10.1063/1674-0068/cjcp2409121
      Abstract FullText HTML PDF
      Perovskite Phase Transformation Products for Repeatable Fluorescence Response to Solvents
      Shuoshuo Zang, Yan Yu, Lan Zhang, Hewen Liu
      DOI: 10.1063/1674-0068/cjcp2409126
      Abstract FullText HTML PDF
      Conformational Analysis and Vibrational Spectroscopy of Neutral and Cationic Monoethanolamine
      Ende Huang, Siyue Liu, Xiaohu Zhou, Licheng Zhong, Ransheng Wang, Jingning Xue, Hongwei Li, Wenrui Dong, Xueming Yang
      DOI: 10.1063/1674-0068/cjcp2409124
      Abstract FullText HTML PDF
      Collision-Induced Relaxation of CH(X2Π, υ=0) Radical by He, Ar, and N2 under Low-Temperature Supersonic Flow Condition
      Shuze Ma, Feiyue Zhou, Ge Sun, Chunlei Xiao, Wenrui Dong, Hongwei Li, Xueming Yang
      DOI: 10.1063/1674-0068/cjcp2407095
      Abstract FullText HTML PDF
      Theoretical Insights into Impact of Direct Transfer Coupling on Conductance Spectrum of Diradical Molecular Junction
      Chen Cai, Dongqi Wang, Lijun Zuo, Xiao Zheng
      DOI: 10.1063/1674-0068/cjcp2408106
      Abstract FullText HTML PDF
      Heavy Atom Effect on the Luminescent Properties of Multi-resonance Thermally Activated Delayed Fluorescence Emitters: Theoretical Insights
      Rui Li, Zhimin Wu, Xiaofang Li, Xiaofei Wang, Yuzhi Song, Jianzhong Fan, Guangping Zhang, Chuan-Kui Wang, Lili Lin
      DOI: 10.1063/1674-0068/cjcp2406082
      Abstract FullText HTML PDF
      Impact of pH on Fuzzy Interactions between Two Intrinsically Disordered Proteins
      Yiping Yu, Dan Wang, Wenning Wang
      DOI: 10.1063/1674-0068/cjcp2406086
      Abstract FullText HTML PDF
      Reusable Shape-Memory Amorphous Structure Color Photonic Paper for Press Printing
      Yu Miao, Ai Meixing, Tang Mingshuo, He Zhiwei, Wang Zhihao, Wang Yunlong
      DOI: 10.1063/1674-0068/cjcp2405072
      Abstract FullText HTML PDF
      Lattice Dynamics and Thermal Conductivity of FeO2 under High Pressure and High Temperature
      Xue-Nan Yang, Mu-Xin Jiao, Qian-Hui Sun, Ke Hu, Zhao-Yi Zeng, Jun Chen
      DOI: 10.1063/1674-0068/cjcp2405073
      Abstract FullText HTML PDF
      Generalized Energy-Based Fragmentation DLPNO-CCSD(T) Approach at Complete Basis Set Limit and Its Application to Benzene Clusters
      Yan Sun, Benkun Hong, Wei Li, Shuhua Li
      DOI: 10.1063/1674-0068/cjcp2405068
      Abstract FullText HTML PDF
      Fabrication and STM Characterization of Spiral MoS2-Graphene/SiC Heterostructure
      Wenyuan Wang, Chenxi Huang, Li Wang, Jun Fu, Xiaodong Zhang, Wenrui Lai, Dianyu Jin, Hualing Zeng, Xiang Shao, Qi Chen
      DOI: 10.1063/1674-0068/cjcp2406080
      Abstract FullText HTML PDF
      Spectroscopic Constants and Anharmonic Force Field of Thiocarbonyl Thioketen and its Isomers: a Theoretical Study
      Weixiu Pang, Yunbin Sun, Jianjun Zhao, Xiaomin Song, Meishan Wang
      DOI: 10.1063/1674-0068/cjcp2404055
      Abstract FullText HTML PDF
      Hydrogenation of Levulinic Acid over Biomass-based Ru/NC Catalyst
      Zhu Zhu, Guangyue Xu
      DOI: 10.1063/1674-0068/cjcp2403039
      Abstract FullText HTML PDF
      Scaling Rule, Energy Distribution and Energy Level Analysis for Morse Oscillator by Virtue of Hermann-Feynman Theorem
      Zhi-Long Wan, Jun-Hua Chen, Hong-Yi Fan
      DOI: 10.1063/1674-0068/cjcp2404060
      Abstract FullText HTML PDF
      Turmeric-based Green Carbon Quantum Dots for Bacterial Labeling and Cell Imaging
      Lei Cen, Hongjun Yan, Peiyuan Li, Chenxiang Lin, Wei Su
      DOI: 10.1063/1674-0068/cjcp2401012
      Abstract FullText HTML PDF
      Identification of Amide Oxygen as First Protonation Site in Gaseous Short Peptides: Theoretical Evidence from a First-Principles Study
      Yong Tang, Li Xu, Mengge Cao, Kuan Zhou, Hongbao Li
      DOI: 10.1063/1674-0068/cjcp2405074
      Abstract FullText HTML PDF
      Revisiting Active Sites for Nitrogen Reduction Reaction on 2D Materials Supported Metal Atoms: A Theoretical Investigation
      Mingxin Qin, Wenhua Zhang
      DOI: 10.1063/1674-0068/cjcp2404064
      Abstract PDF
      Theoretical Studies on Stability of Oxygen-Evolving Center Model Complex Mn4CaO4 in Oxidative Condition
      Zheng Sun, Hongjun Fan
      DOI: 10.1063/1674-0068/cjcp2403034
      Abstract FullText HTML PDF
      Single-Molecule Detection by Silicon-based Photonic Integrated Circuits Chip
      Dong Li, Chengda Pan, Qiannan Huang, Xiao Li, Yan Zou, Pengxiao Lv, Xiujun Zheng, Sarp Kerman, Chunrui Hu, Chang Chen
      DOI: 10.1063/1674-0068/cjcp2404051
      Abstract FullText HTML PDF
      Effect of Na+ on Preparation of Biochars and Their Applications in Energy Storage
      Yamin Li, Huiyan Feng, Qingqing Li, Linqing Li, Xiaoyi Tan, Shuang Wang, Yue Gu, Jun Tan
      DOI: 10.1063/1674-0068/cjcp2404046
      Abstract FullText HTML PDF
      Detailed Mechanism Investigation of Nitrate Reduction Reaction on Single-atom Catalysts Supported on 3N-coordinated Nitrogen-doped Graphene
      Haideng Shi, Yanan Zhou, Wenhua Zhang
      DOI: 10.1063/1674-0068/cjcp2405069
      Abstract FullText HTML PDF
      Mechanical Properties of Al2O3/FeCo Interface under Magnetic Field: A Molecular Dynamics Study
      Chun Wang, Haijun Su, Xi Li, Wei Ren, Yongle Li
      DOI: 10.1063/1674-0068/cjcp2404058
      Abstract FullText HTML PDF
      Preparation of (111)-Orientation NiO Epitaxial Films and their High Selectivity for H2S Gas Detection
      Lingling Kuang, Tao Xiang, Jiangxiao Li, Siyu Wu, Yongqi Dong, Qingyu He, Jiawei Xue, Xinyan Chen, Yajun Tao, Yuting Wang, Han Jin, Jianxin Yi, Zhenlin Luo
      DOI: 10.1063/1674-0068/cjcp2402017
      Abstract FullText HTML PDF
      Effect of pH on (bi)phosphate Adsorption at Pd(111) Electrode
      Ke-Yu He, Zhen Wei, Bai-Quan Zhu, Meng-Ke Zhang, Jun Cai, Yan-Xia Chen
      DOI: 10.1063/1674-0068/cjcp2404053
      Abstract FullText HTML PDF
      Single Manganese Atom Anchored on N-doped Graphene as a Promising Catalyst for Nitrogen Reduction Reaction: A First-Principles Study
      Li Xu, Yong Tang, Mengge Cao, Kuan Zhou, Hongbao Li
      DOI: 10.1063/1674-0068/cjcp2403036
      Abstract FullText HTML PDF
      A Trifluoromethyl-Containing Pyrrolo[3,2-b]pyrrole Photoinitiator with Long Wavelength in Radical Photopolymerization under LED Irradiation
      Congcong Liu, Yuanyuan Xu, Yukun Liu, Yu Chen, Xiaoyuan Zhang, Jinghan Li, Ying Ma, Yaolong Li, Song Xue
      DOI: 10.1063/1674-0068/cjcp2312131
      Abstract FullText HTML PDF
      Global Diabatic Potential Energy Surfaces for the Two Lowest States of Li3
      Yingyue Hong, Jiayu Huang, Dong H. Zhang
      DOI: 10.1063/1674-0068/cjcp2404065
      Abstract FullText HTML PDF
      Vibrational Mode Selectivity in Dissociative Ionization of 2-Ethoxyethanol: An IR-VUV NRIFD-IR Spectroscopic Study
      Licheng Zhong, Ende Huang, Guosheng Wang, Jingning Xue, Wenrui Dong, Xueming Yang
      DOI: 10.1063/1674-0068/cjcp2403045
      Abstract FullText HTML PDF
      Absolute Cross Sections for Direct and Dissociative Ionizations of Oxygen Molecule Measured by 350–8000 eV Electron Impact
      Weizhe Huang, Taj Wali Khan, Yuting Zhang, Enliang Wang, Xu Shan, Xiangjun Chen
      DOI: 10.1063/1674-0068/cjcp2403029
      Abstract FullText HTML PDF
      Excited-State Proton Transfer Dynamics of Fisetin in Acetonitrile and Methanol
      Long Yu, Yongchun Tan, Jie Zhao, Jian Luo
      DOI: 10.1063/1674-0068/cjcp2403043
      Abstract FullText HTML PDF
      Ru/Ir on Fe2O3 as an Efficient Catalyst for Preferential Oxidation of CO towards Hydrogen Purification
      Cichang Zong, Yang Yang, Jiahe Yang, Hongda Shi, Pin Meng, Dongdong Wang, Lin Hu, Hui Wang, Qianwang Chen
      DOI: 10.1063/1674-0068/cjcp2403042
      Abstract FullText HTML PDF
      First-principles Study of P2-Type NaxNiO2 and NaxNi0.75M0.25O2 (M = Fe, Cu, Mn) Cathode Materials for Sodium-Ion Battery
      Xiaoyue He, Genqiang Zhang
      DOI: 10.1063/1674-0068/cjcp2403031
      Abstract FullText HTML PDF
      Preparation and Electrochemical Performance of N-Doped Carbon Nanospheres Supported Multiple Transition Metal Sulfides Electrocatalyst
      Shuo Yan, Zhiqing Ge, Xiangyu Shen, Baoying Zhang, Shouqun Zhang, Mozhen Wang, Xuewu Ge
      DOI: 10.1063/1674-0068/cjcp2403038
      Abstract FullText HTML PDF
      Water-Assisted Growth of Bi2Te3-Sb2Te3 Lateral Heterostructures for Enhanced Second Harmonic Generation
      Xinfeng Wang, Han Wang, Yiran Wu, Yulong Lian, Jinyang Liu, Sangen Zhao
      DOI: 10.1063/1674-0068/cjcp2401016
      Abstract FullText HTML PDF
      Effect of Morphology Structures on Hydrogen Evolution Reaction and Oxygen Evolution Reaction Performances of Mo2CO2 MXene
      Mengyue Li, Yuwen Cheng, Cuiping Shao, Yongtao Li
      DOI: 10.1063/1674-0068/cjcp2401006
      Abstract FullText HTML PDF
      Sequence-Independent CRISPR-Based Transcription Regulators Responding Endogenous and Exogenous Molecules
      Zhigang Li, Haojun Liang
      DOI: 10.1063/1674-0068/cjcp2312129
      Abstract FullText HTML PDF
      Effects of Benzene-fused Position on Photophysical Properties of Benzocoumarin-based Two-Photon Fluorescent Probes for HClO Detection
      Minghui Geng, Xuexue Ma, Xiayu Cheng, Tongshu Zhang, Ke Zhao
      DOI: 10.1063/1674-0068/cjcp2401009
      Abstract FullText HTML PDF
      Reducing Perovskite Defects in High-Qualified Inorganic Perovskite Solar Cells by Doping with Diethylammonium Iodide
      Yifan Liu, Shiqi Li, Chenxi Zhang, Yuying Hao
      DOI: 10.1063/1674-0068/cjcp2307072
      Abstract FullText HTML PDF
      Elimination of Buried Interface Defects for Highly Efficient and Stable Wide-Bandgap Perovskite Solar Cells
      Kun Chen, Yu Chen, Yang Shen, Weijian Tang, Xiaojia Zheng, WenHua Zhang, Shangfeng Yang
      DOI: 10.1063/1674-0068/cjcp2309092
      Abstract FullText HTML PDF
      Column
      A Plasma Injection Ion Source for Photoelectron Imaging of Metal-Containing Anions
      Shaowen Feng, Zhen Li, Wenli Liu, Qiang Zhang, Yang Chen, Dongfeng Zhao
      2025, 38(1): 1-7. DOI: 10.1063/1674-0068/cjcp2310106
      Abstract FullText HTML PDF
      Dynamic Intermolecular Space for Reversible CO2 Capture and Release
      Jin Zhou, Yanan Wang, Xiang Zhu, Jin Zhao, Hrvoje Petek, Shijing Tan, Bing Wang
      2025, 38(1): 8-16. DOI: 10.1063/1674-0068/cjcp2409133
      Abstract FullText HTML PDF
      Carrier Recombination and Diffusion Dynamics in LiBr Passivated CsPbBr3 Perovskite Film with Poly(9-vinylcarbazole) Film Underneath
      Jianchang Lv, Ao Liu, Yan Wan
      2025, 38(1): 17-24. DOI: 10.1063/1674-0068/cjcp2403035
      Abstract FullText HTML PDF
      Influence of Defect Structures on Intervalley Scattering in Two-dimensional WSe2 Revealed by Double-Resonance Raman Spectroscopy
      Yueqing Zhang, Yao Zhang, Zhen-Chao Dong
      2025, 38(1): 25-36. DOI: 10.1063/1674-0068/cjcp2405070
      Abstract FullText HTML PDF
      A New Diabatic Potential Energy Matrix for the Two Lowest Electronic States of H3
      Yingyue Hong, Yafu Guan, Dong H. Zhang
      2025, 38(1): 37-44. DOI: 10.1063/1674-0068/cjcp2404054
      Abstract FullText HTML PDF
      Facet-Dependent Growth of Pd Particles on Polar Surfaces of ZnO
      Shanshan Mo, Xiaolin Tan, Qingqing Wang, Dan Wang, Xiang Shao
      2025, 38(1): 45-53. DOI: 10.1063/1674-0068/cjcp2404061
      Abstract FullText HTML PDF
      Theoretical Study on CO2 Hydrogenation on In2O3(111) Supported Single-Atom Catalysts: Horiuti-Polanyi versus Non-Horiuti-Polanyi Mechanism
      Xiang Li, Gang Fu
      2025, 38(1): 54-62. DOI: 10.1063/1674-0068/cjcp2312125
      Abstract FullText HTML PDF
      Theoretical Screening of Transition Metal Single Atoms Anchored on γ-Graphyne as Electrocatalysts for Nitrogen Reduction Reaction
      Hang Li, Qiang Fu, Zhenyu Li
      2025, 38(1): 63-72. DOI: 10.1063/1674-0068/cjcp2310099
      Abstract FullText HTML PDF
      Preparation of Hydrogen Species and the Associated Reduction Properties under Electrochemical Processes on ZnO and Au/ZnO Electrodes
      Wangyang Li, Lufeng Yuan, Qian Wen, Mengyi Ci, Zhen Zhang
      2025, 38(1): 73-80. DOI: 10.1063/1674-0068/cjcp2404059
      Abstract FullText HTML PDF
      Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform
      Ji Qi, Huimin Zhang, Dezun Shan, Minghui Yang
      2025, 38(1): 81-94. DOI: 10.1063/1674-0068/cjcp2403028
      Abstract FullText HTML PDF
      Interaction of Magnesium Ion and Acetate Anion in Bulk Water: Toward High-Level Machine Learning Potential
      Jiaying Gu, Jin Xiao, Xingyu Wu, Xi Zhu, Huimin Chen, John Z. H. Zhang, Tong Zhu, Ya Gao, Zhixiang Yin
      2025, 38(1): 95-101. DOI: 10.1063/1674-0068/cjcp2402023
      Abstract FullText HTML PDF
      Electronic Circular Dichroism Spectra Calculation Based on ‎Generalized Energy-Based Fragmentation Approach
      Zhongye Wang, Ziyi Lv, Shuhua Li, Wei Li
      2025, 38(1): 102-112. DOI: 10.1063/1674-0068/cjcp2404052
      Abstract FullText HTML PDF
      Theoretical Study on Photoinduced Triplet Electron Transfer at the Interface of Pd-Octaethylporphyrin and Tungsten Disulfide
      Yang Zhang, Wen-Qi Zhao, Wen-Kai Chen, Xiao-Ying Xie, Wei-Hai Fang, Ganglong Cui
      2025, 38(1): 113-124. DOI: 10.1063/1674-0068/cjcp2402021
      Abstract FullText HTML PDF
      Chinese Abstracts
      2025, 38(1): ⅰ-ⅲ.
      Abstract FullText HTML PDF