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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).
    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
    Abstract FullText HTML PDF
    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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    Zinc Phthalocyanine as a Promising Photosensitizer for Triplet-Triplet Annihilation Upconversion†
    Xuelian Li, Sane Zhu, Fan Zhang, Fankai Kong, Shilin Liu, Xiaoguo Zhou
    DOI: 10.1063/1674-0068/cjcp2503025
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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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    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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    Ionization and Dissociation of Molecules Triggered by Intense Femtosecond Laser Pulses†
    Sufan Wang, Chengyin Wu
    DOI: 10.1063/1674-0068/cjcp2503022
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    Doubly Charged Carbon Dioxide Produced by Electron Impact with Molecular Clusters†
    Yue Wang, Mengyuan Fan, Jiayi Liu, Shan Xi Tian
    DOI: 10.1063/1674-0068/cjcp2502020
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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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    First-principles Study on Adsorption of Magnesium Porphyrin on Sodium Chloride Covered Au(111) Surfaces
    Wenjing Zhao, Jiyin Xiao, Liang Ma, Guangjun Tian
    DOI: 10.1063/1674-0068/cjcp2502015
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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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    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
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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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    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
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    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
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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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    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
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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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    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
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    Impact of pH on Fuzzy Interactions between Two Intrinsically Disordered Proteins
    Yiping Yu, Dan Wang, Wenning Wang
    DOI: 10.1063/1674-0068/cjcp2406086
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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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    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
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    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
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    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
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    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
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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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    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
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    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
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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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    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
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    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
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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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    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
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    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
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    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
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    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
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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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    Sequence-Independent CRISPR-Based Transcription Regulators Responding Endogenous and Exogenous Molecules
    Zhigang Li, Haojun Liang
    DOI: 10.1063/1674-0068/cjcp2312129
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