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    Online first articles have been peer-reviewed and accepted, which are not yet assigned to volumes/issues, but are citable by Digital Object Identifier (DOI).
    Mixed Quantum–Classical Approaches to Electron Transmission through Chiral Molecules†
    Jiayue Han, Yu Wang, Wenjie Dou
    DOI: 10.1063/1674-0068/cjcp2509149
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    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†
    Qian Jin, Dong Wang
    DOI: 10.1063/1674-0068/cjcp2509133
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    REST: Embracing the Rust Programming Language for Modern Electronic Structure Theory†
    Zhiyun Li, Tianyi Gao, Shirong Wang, Sheng Bi, Rulin Feng, Zhenyu Zhu, Yilin Zhao, Wenjie Yan, Lingyue Yu, Qirui Gao, Zihan Lin, Jianming Wu, Igor Ying Zhang, Xin Xu
    DOI: 10.1063/1674-0068/cjcp2510156
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    Passivation with Ion Polarization for Perovskite Solar Cells
    Shengfeng Xiong, Rongzhi Zhu, Hui Cao, Chaozhi Zhang
    DOI: 10.1063/1674-0068/cjcp2509140
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    HCN Synthesis from Methane and Nitrogen Assisted by Magnetron Sputtering
    Zhao Li, Qing-yu Liu, Jun-hao Luo, Fu-rong Wang, Tong-mei Ma
    DOI: 10.1063/1674-0068/cjcp2508112
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    Donor-Acceptor Engineering in Ca-doped NiOOH as a Stable Electrocatalyst for Urea Oxidation Reaction
    Naiyuan Duan, Tianxin Hou, Tiezhu Liu, Runlong Yang, Dongdong Wang, Yang Yang, Qianwang Chen
    DOI: 10.1063/1674-0068/cjcp2508111
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    Structural Parameters of Branched Polymers: Incorporation of Kinetic Monte Carlo Simulation with Adjacency Matrix†
    Xin-Xin Zhao, Jiang-Tao Li, Fang Gu, Hai-Jun Wang
    DOI: 10.1063/1674-0068/cjcp2509129
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    Diol-based Deep Eutectic Solvent for Cellulose Hydrogels from Corncob as Solid Electrolytes for Zinc-Ion Hybrid Supercapacitors†
    Yi Duan, Lifeng Yan
    DOI: 10.1063/1674-0068/cjcp2508122
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    REANN 2.0: An Efficient Package of Neural Network Potentials for Multi-Element Systems†
    Yixi Zhang, Junfan Xia, Yaolong Zhang, Bin Jiang
    DOI: 10.1063/1674-0068/cjcp2508126
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    Probing Vibronic Coupling in Molecular Oligomers with 1−0 Resonance Tip-Enhanced Raman Spectroscopy
    Rui Zhu, Yi-Hao Zhang, Yu-Fan Zhang, Jie Cui, Hang Li, Xian-Biao Zhang, Ben Yang, Gong Chen, Yao Zhang, Zhen-Chao Dong, Yang Zhang
    DOI: 10.1063/1674-0068/cjcp2507102
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    Kinetics of CH2OO Reactions with Fluorinated Compounds: Temperature-Dependent Study of CF3CH=CHCF3 and Upper Limit Determination for SF6
    Jingning Xue, Haotian Jiang, Yue Liu, Miaoqing Li, Hongwei Li, Li Che, Wenrui Dong, Xueming Yang
    DOI: 10.1063/1674-0068/cjcp2509131
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    Characterising S(1D) Atoms Formed by Exciting D2S Molecules via Intense Rydberg Resonances at Wavelengths ~139.1 nm and ~129.1 nm†
    Zijie Luo, Shunyang Zhou, Yucheng Wu, Shuaikang Yang, Zhenxing Li, Yongxin Dong, Wei Hua, Quan Shuai, Li Che, Michael N. R. Ashfold, Kaijun Yuan, Xueming Yang
    DOI: 10.1063/1674-0068/cjcp2508115
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    Isotope Effects in Two-Body Photodissociation Channels of CHD3 at 118 nm
    Pengcheng Wang, Qiaosong Lin, Chunlei Xiao, Xueming Yang, Kopin Liu, Huilin Pan
    DOI: 10.1063/1674-0068/cjcp2508120
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    Anisotropic Diffusion of an Isolated Hard Ellipse in a 2D Hard-Disk Bath
    Luwei Lu, Liang Wang, Ruishu Wang, Zhenhua Wang, Yuyuan Lu, Lijia An
    DOI: 10.1063/1674-0068/cjcp2508113
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    A Compact Apparatus for Gas-Phase Low-Temperature Kinetics Study Based on de Laval Nozzle
    Feiyue Zhou, Jiale Zhang, Changmao Li, Wenrui Dong, Xueming Yang, Hongwei Li
    DOI: 10.1063/1674-0068/cjcp2507093
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    Dipole-Encapsulation as a Strategy for the Formation of Helium- and Neon-containing Compounds†
    Corey Evans, Shengfu Yang
    DOI: 10.1063/1674-0068/cjcp2504047
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    Statistical and Molecular Perspectives on Foam Stability: Structure-Property Relationships of Trimethylammonium Bromide at Interfaces
    Qian Zhang, Hang Su, Zhangzhong Yuan, Zhen Li, Hui Zeng, Wenyue Guo, Hao Ren
    DOI: 10.1063/1674-0068/cjcp2508108
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    Coupling of a High-Temperature Ion Trap Reactor with an Electron -Spray-Ionization Source for Reactions of Mass-Selected Organometallic Ions†
    An Zhao, Qing-Yu Liu, Zhong-Pu Zhao, Zi-Yu Li, Sheng-Gui He
    DOI: 10.1063/1674-0068/cjcp2507097
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    RAKAN: An Efficient Residual-Connected Graph Neural Network for Predicting Molecular Potential Energy Based on Attention Mechanism and Kolmogorov-Arnold
    Yanchun Yang, Zhengxing Huang, Ruijie Li, Qihui Rao, Jianchen Liu
    DOI: 10.1063/1674-0068/cjcp2505076
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    Investigation of the Electronic Structure of PB and AsB using High Resolution Photoelectron Imaging of Cold PB− and AsB− Anions†
    Han-Wen Gao, Jie Hui, Xin-Yu Zhang, Lai-Sheng Wang
    DOI: 10.1063/1674-0068/cjcp2502014
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    Unveiling Salt-dependent Conformation Changes and Kinetics of Interfacial MicroRNA Let-7c Molecules using SFG-VS
    Haoyu Xiao, Yulu Du, Chao Zhu, Dongqi Liu, Jiawei Zhang, Wenhui Li, Wangting Lu, HongJuan Zhang, Feng Wei
    DOI: 10.1063/1674-0068/cjcp2504052
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    Stability of Atropisomers in Medium-Sized Ring: DFT Insights of Dibenzolactam Chirality
    Yuhao Chen, Hui Zhang, Musen Li, Yongle Li
    DOI: 10.1063/1674-0068/cjcp2506078
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    Integrating Multiple Time Step Method and Implicit Solvent Model for Molecular Dynamics Simulations of Proteins
    Zihan He, Bo-Wen Yin, Bin-Bin Xie, Lin Shen, Wei-Hai Fang
    DOI: 10.1063/1674-0068/cjcp2505069
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    Cesium- and Chlorine-Doped MAPbI3 Perovskites under Open-Air Conditions for Efficient and Stable Photovoltaic Devices
    Jia Sun, Yewei Zhang, Yinsheng Gu, Yang Yang, Chang Liu, Jiwen Jiang, Kuanxiang Zhang, Yingwei Lu, Paifeng Luo
    DOI: 10.1063/1674-0068/cjcp2505057
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    CO Adsorption Behavior on Au/TiO2 and Associated Size Effects Under the Influence of Ni Contamination
    Qian Wen, Guangyuan Xu, Mengyi Ci, Jiabao Gao, Zhen Zhang
    DOI: 10.1063/1674-0068/cjcp2505055
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    Phase Transition of Fe-Co Alloy under Magnetic Field with Machine Learning Force Field
    Shuaibin Li, Musen Li, Yongle Li
    DOI: 10.1063/1674-0068/cjcp2505066
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    Unraveling Nonradiative Effects and Reaction Mechanism of Aza-Paternò-Büchi Reaction Catalyzed by a Cu(I) Complex
    Xin-Xin Liu, Jia-Jia Ma, Ling-Ya Peng, Qiu Fang, Ganglong Cui
    DOI: 10.1063/1674-0068/cjcp2505073
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    Role of Polaron Spin State in Chirality-Induced Spin Selectivity
    Soumyajit Sarkar
    DOI: 10.1063/1674-0068/cjcp2505060
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    Reactions between HOCO+ and H2 Produce Water: a Computational Study†
    Mengqi Zheng, Yaya Zhi, Jie Hu, Shan Xi Tian
    DOI: 10.1063/1674-0068/cjcp2504049
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    Tuning Ionic Potential of Metal Fluorides in Solid Polymer Electrolytes for High-Rate Lithium Batteries
    Lingfei Tang, Yifei Liu, Xiaoxuan Liu, Changqi Ma, Qi Chen
    DOI: 10.1063/1674-0068/cjcp2505070
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    Frequently Encountered Factors Which Obstruct Evaluation of Intrinsic Kinetics of Hydrogen Electrocatalytic Reaction
    Tao-Qi Zong, Er-Fei Zhen, Dong-Chen Zhao, Jun Cai, Yan-Xia Chen
    DOI: 10.1063/1674-0068/cjcp2503029
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    High-Throughput Screening of 2D Dielectric Layers for H-Terminated Diamond Metal-Oxide-Semiconductor Field-Effect Transistors
    Jiabao Wu, Cui Yu, Zhihong Feng, Haifeng Lv, Xingxing Li, Xiaojun Wu
    DOI: 10.1063/1674-0068/cjcp2505058
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    Molecular Dynamics Study of OH-Induced Disintegration of Cu/ZnO Catalysts Based on Machine Learning Potentials
    Junju Xue, Jianyu Hu, Jie Luo, Sulei Hu, Wei-Xue Li
    DOI: 10.1063/1674-0068/cjcp2504046
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    From Biomass to Chiral Chemicals via Chemocatalysis: Advances and Prospects†
    Shuguang Xu, Shengqi Liao, Jianmei Li, Changwei Hu
    DOI: 10.1063/1674-0068/cjcp2504042
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    Rejuvenation and Memory Effects in WCA Systems: A Free-Volume Perspective on Hierarchical Relaxation Dynamics
    Yifan Yang, Yaozhang Yang, Zhenhua Wang, Yuyuan Lu, Lijia An
    DOI: 10.1063/1674-0068/cjcp2503024
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    Theoretical Insights into Dual-Site Oxygen Evolution Reaction Mechanism on Co-N-C Single Atom Catalysts
    Yifei Rao, Yanan Zhou, Wenhua Zhang
    DOI: 10.1063/1674-0068/cjcp2504048
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    Investigation of Differential Cross Sections for H+HDS(υHS=0,1)→H2+DS Reactions
    Wei Wang, Xin Xu, Chunlei Xiao, Shu Liu, Dong H. Zhang
    DOI: 10.1063/1674-0068/cjcp2503035
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    Tuning Mechanism of Optical Bandgap in CsPbBrxCl3−x Single-Crystal Microplatelets via Halide Hybridization
    Fangfang You, Jianping Huang, Yi Yao, Wenhua Zhang, Faqiang Xu
    DOI: 10.1063/1674-0068/cjcp2505063
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    Nonlocal Density Descriptor for Machine-Learning-Corrected Density Functional
    Zhiyu Li, Zipeng An, JingChun Wang, Yapeng Zhang, GuanHua Chen, Xiao Zheng
    DOI: 10.1063/1674-0068/cjcp2504050
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    Solvent-dependent Photophysical Dynamics of Nitro-substituted Triphenylamine: Insights from Spectroscopies and DFT Calculations
    Xiaoyuan Zhao, Yi Shen, Lewei Bian, Yanrong Jia, Min Xia, Jiadan Xue
    DOI: 10.1063/1674-0068/cjcp2503031
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    Enhancing Two-Photon Fluorescence Brightness of NIR-II Molecular Fluorophore by Structural Twisting Strategy
    Yuying Du, Yujin Zhang, Wei Hu
    DOI: 10.1063/1674-0068/cjcp2504041
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    Optimized Fabrication and Characterization of W Tips for High-Performance Atomic-Resolution Scanning Tunneling Microscope
    Behnam Esmaeilzadeh, Minghao Chen, Zihao Li, Syed Asad Maqbool, Muhammad Touqeer, Min Zhang, Shiwei Yang, Yubin Hou, Qingyou Lu
    DOI: 10.1063/1674-0068/cjcp2503021
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    Machine Learning Driven ReaxFF Optimization for Combustion
    Yueqian Sun, Shuwen Zhang, John Z. H. Zhang, Tong Zhu
    DOI: 10.1063/1674-0068/cjcp2503023
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    Role of Chromogenic Aryl Group Orientation in Regioisomeric Oxazine Mechanochromism
    Hao-Hang Huang, Cichang Ling, Bingzheng Wu, Hai Qian, Sai Duan
    DOI: 10.1063/1674-0068/cjcp2504040
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    Concentration-Dependent Effects of Magnesium Ions on Thermal Denaturation Kinetics of Hen Egg-White Lysozyme: a Raman Spectroscopic Study
    Jin Yang, Ning Chen, Muhammad Zahid, Yuhui Li, Shilin Liu, Xiaoguo Zhou
    DOI: 10.1063/1674-0068/cjcp2503027
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    Boosting Bisphenol A Degradation through Activation of Persulfate by Iron-doped γ-MnO2
    Yucheng Shao, Yuyang Gan, Jinze Xu, Xiyang Zheng, Xiao Ge
    DOI: 10.1063/1674-0068/cjcp2412159
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    A Green and Recyclable Catalytic Pretreatment Strategy for Enhancing Synthesis of Biofuel
    Yuming Ni, Rui Zhang, Can Zhu, Yu Jiang, Quanxin Li
    DOI: 10.1063/1674-0068/cjcp2501006
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    Potential Energy Surfaces of Hydrogen-bond and Halogen-bond Systems with Diffuse Quantum Monte Carlo Method
    Bingwen Wang, Zhiru Huang, Xiaojun Zhou, Fan Wang
    DOI: 10.1063/1674-0068/cjcp2502016
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    Configuration Dynamics of Active Polymer Chain with Actively Driven Regions
    Xinshuang Liu, Xiao Ma, Chuansheng Shen
    DOI: 10.1063/1674-0068/cjcp2502019
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    Machine Learning-based Discovery of Metal-Organic Frameworks for Effective Iodine Capture in Nuclear Waste Management
    Wencheng Yao, Yang Liu, Hongfei Sun, Lin Shen, Tao Wen, Yuejie Ai
    DOI: 10.1063/1674-0068/cjcp2502018
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    Integrating STM with Cryogen-Free Systems for Enhanced Stability in Harsh Conditions
    Muhammad Touqeer, Syed Asad Maqbool, Behnam Esmaeilzadeh, Min Zhang, Shiwei Yang, Yubin Hou, Qingyou Lu
    DOI: 10.1063/1674-0068/cjcp2501003
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    A Novel Raman Spectrometer using Bessel-like Laser Beam for Homogeneous Phases and Interface Detections
    Ning Chen, Yuhui Li, Tianle Zhang, Jin Yang, Xiaoguo Zhou, Shilin Liu
    DOI: 10.1063/1674-0068/cjcp2502011
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    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
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    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
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    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
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    Parameterization of Reactive Force Field for Thiol Oxidation and Disulfide Linking
    Shengwei Yuan, Guohui Li
    DOI: 10.1063/1674-0068/cjcp2408115
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    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
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    Excited State Dynamics and Charge Transfer in Quinoidal Cyclopenta- dithiophene Derivative
    Xuesi Li, Wei Sun, Jin Wen
    DOI: 10.1063/1674-0068/cjcp2409120
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    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
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    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
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    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
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    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
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    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
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    Perovskite Phase Transformation Products for Repeatable Fluorescence Response to Solvents
    Shuoshuo Zang, Yan Yu, Lan Zhang, Hewen Liu
    DOI: 10.1063/1674-0068/cjcp2409126
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    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
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    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
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    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
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    Hydrogenation of Levulinic Acid over Biomass-based Ru/NC Catalyst
    Zhu Zhu, Guangyue Xu
    DOI: 10.1063/1674-0068/cjcp2403039
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    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
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    Theoretical Studies on Stability of Oxygen-Evolving Center Model Complex Mn4CaO4 in Oxidative Condition
    Zheng Sun, Hongjun Fan
    DOI: 10.1063/1674-0068/cjcp2403034
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    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
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    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
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    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
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    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
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