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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).
    Effect of Catalyst Concentration on the Properties of Bio-based Epoxy Vitrimer with Dynamically Adaptive Networks†
    Wenyan Zhang, Yuting Chu, Chuang Li, Yao Fu
    DOI: 10.1063/1674-0068/cjcp2512180
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    Structure of Water Molecules at Pt Electrode/Electrolyte Interface Probed by Heterodyne-Detected Second Harmonic Generation
    Ruipeng Bai, Yuan Guo, Zhen Zhang
    DOI: 10.1063/1674-0068/cjcp2511177
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    PyMEDA: A Unified Python Framework for Multiscale Energy Decomposition Analysis†
    Xuewei Xiong, Xingyuan Lu, Yueyang Zhang, Zijing Wu, Fuming Ying, Wei Wu, Peifeng Su
    DOI: 10.1063/1674-0068/cjcp2510168
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    Retraction: “Role of Polaron Spin State in Chirality-Induced Spin Selectivity”
    Abstract FullText HTML PDF
    Surface Au Doping Enhances Activity and Stability of PtCo Alloy for Oxygen Reduction Reaction: Insights from In Situ Characterization
    Huijuan Zhang, Yuanhua Sun, Longfei Hu, Zhaochun Cao, Sicheng Li, Wei Zhang, Linlin Cao, Tao Yao
    DOI: 10.1063/1674-0068/cjcp2509143
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    Ru/TiO2 Catalyst Modified by Phosphate Anion: Realizing Specific Transformation of CO2 Hydrogenation Products
    Jin Zhang, Yuefeng Lu, Ruiyi Wang, Xincheng Li, Dingkai Wang, Meiling Liu, Yunwei Wang, Zhanfeng Zheng
    DOI: 10.1063/1674-0068/cjcp2509132
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    Investigation of Effects and Mechanisms of Biochar on Long-term Residual Action of Avermectin
    Hong-Chao Hao, Yu-Long Peng, Se-Wei Fu, Hui-Jun Lu, Jing Chen, Hong Jiang
    DOI: 10.1063/1674-0068/cjcp2508117
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    Thermally Driven Plasmonic Coupling of DNA-Bonded Silver Nanodimers in Dispersion
    Tong Xia, Wu Xu, Ziyue Guo, Lei Song, Meiyun Ye, Zhaoxiang Deng
    DOI: 10.1063/1674-0068/cjcp2510157
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    Dielectric Properties of Water at Lipid Interfaces
    Chunqiao Zhou, Shunran Zhang, Mingen Zhang, Tianqi Wang, Junquan Zhu, Lirong Nie
    DOI: 10.1063/1674-0068/cjcp2508118
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    Selective Synthesis of Bio-based Benzaldehyde Using Magnetic CoFe2O4@Biochar(HTR) Catalyst†
    Wanyun Tang, Yuehui Luo, Can Zhu, Nan Huang, Quanxin Li
    DOI: 10.1063/1674-0068/cjcp2510165
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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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    Extended Dissipaton Theory for Higher-Order Bath Couplings and Application to Non-Condon Spectroscopy with Anharmonicity†
    Zi-Fan Zhu, Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan
    DOI: 10.1063/1674-0068/cjcp2511171
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    Unveiling a $ \sqrt{2}\mathit{ }\times\sqrt{2}\mathit{ } $ Superstructure in Optimally Doped Bismuth-based Cuprates with Non-contact Atomic Force Microscopy
    Humaira Akber, Yuan Zheng, Huan Shan, Yahui Mao, Yin Yi, Aidi Zhao
    DOI: 10.1063/1674-0068/cjcp2509130
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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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    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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    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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    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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    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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    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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    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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    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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    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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    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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    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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    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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    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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    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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