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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).
    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
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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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    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
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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
    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
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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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    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
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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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    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
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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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    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
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    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
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    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
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    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
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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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    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
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    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
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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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    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
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    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
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    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
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