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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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      Structure and Stabilization Mechanism of [ATP4–·Mg2+]2–: a Joint Negative Ion Photoelectron Spectroscopic and Computational Study†
      Xiao-Fei Gao, Wenjin Cao, Shihu Deng, Xue-Bin Wang
      DOI: 10.1063/1674-0068/cjcp2507094
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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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      Geometric Structures and Electronic Properties of Co2Ge10−/0: Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations†
      Wen-Shuai Dai, Xi-Long Li, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
      DOI: 10.1063/1674-0068/cjcp2508110
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      Carbazole-Benzothiadiazole Functionalized Metallacycle for Enhanced Charge Separation and Efficient Photocatalytic Cross-Dehydrogenative Coupling†
      Wei-Liang Hu, Gui-Yuan Wu, Rong Liu, Ling Hu, Zhou Lu
      DOI: 10.1063/1674-0068/cjcp2507098
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      Excited-State Dynamics of AuCu14 Bimetallic Nanoclusters†
      Yang Shao, Rui Zhao, Linlin Zeng, Fangming Zhao, Yongbo Song, Meng Zhou
      DOI: 10.1063/1674-0068/cjcp2507107
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      Spin-Orbit State-Resolved Differential Cross Sections of S(1D) + HD Reaction†
      Yu Li, Heilong Wang, Zhirun Jiao, Hongtao Zhang, Chunlei Xiao, Xueming Yang
      DOI: 10.1063/1674-0068/cjcp2507092
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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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      Dimensionality-Dependent Hot Electrons Diffusion in Gold Nanoplates Visualized by Transient Absorption Microscopy†
      Danli Shi, Jingyi Yang, Minjie Li, Jianchang Lv, Xi Liu, Ao Liu, Yan Wan
      DOI: 10.1063/1674-0068/cjcp2506084
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      Ultrafast Excited-State Dynamics of Halogen-substituted Squarylium: Absence of the Heavy-Atom Effect†
      Yingyi Deng, Zilong Guo, Guo Yu, Mengjiao Jia, Yan Wan, Long Chen, Xiaonan Ma
      DOI: 10.1063/1674-0068/cjcp2505075
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      Enhanced Triplet State of Coralyne via DNA-Templated Gold Nanostars†
      Zeqing Jiao, Chen Wang, Qian Zhou, Jialong Jie, Hongmei Su
      DOI: 10.1063/1674-0068/cjcp2507091
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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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      Vibrationally Resolved Laser-Induced Fluorescence Spectrum of 3-Cyclohexyl-1-Propoxy Radical†
      Fengming Yu, Yanxuan Xie, Yanan Zhang, Lily Zu
      DOI: 10.1063/1674-0068/cjcp2505074
      Abstract FullText HTML PDF
      The Critical Role of Histidine in Copper (II) Coordination†
      Chunyang Wang, Wenzhe Zhou, Jinlong Wang, Xiqiu Qi, Kaijun Yuan, Xin-Xing Zhang
      DOI: 10.1063/1674-0068/cjcp2504054
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      From Biomass to Chiral Chemicals via Chemocatalysis: Advances and Prospects†
      Shuguang Xu, Shengqi Liao, Jianmei Li, Changwei Hu
      DOI: 10.1063/1674-0068/cjcp2504042
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      Crossed-Beam Studies of Aluminum Atom Cooling via Inelastic Collisions with O2 Molecules†
      Dong Yan, Yujie Ma, Ang Xu, Fei Song, Ti Zhou, Zihan Yuan, Xiyu Liu, Fengyan Wang
      DOI: 10.1063/1674-0068/cjcp2504039
      Abstract FullText HTML PDF
      Machine Learning Driven ReaxFF Optimization for Combustion
      Yueqian Sun, Shuwen Zhang, John Z. H. Zhang, Tong Zhu
      DOI: 10.1063/1674-0068/cjcp2503023
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      Ionization and Dissociation of Molecules Triggered by Intense Femtosecond Laser Pulses†
      Sufan Wang, Chengyin Wu
      DOI: 10.1063/1674-0068/cjcp2503022
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      Configuration Dynamics of Active Polymer Chain with Actively Driven Regions
      Xinshuang Liu, Xiao Ma, Chuansheng Shen
      DOI: 10.1063/1674-0068/cjcp2502019
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      Abstract FullText HTML PDF
      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
      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
      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
      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
      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
      Hydrogenation of Levulinic Acid over Biomass-based Ru/NC Catalyst
      Zhu Zhu, Guangyue Xu
      DOI: 10.1063/1674-0068/cjcp2403039
      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
      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
      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
      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
      Column
      Quantum Dynamics of Complex Systems†
      Xiang Sun
      2025, 38(4): 373-374. DOI: 10.1063/1674-0068/cjcp2507099
      Abstract FullText HTML PDF
      Influence of Radio-Frequency Voltage on Electron Spin Resonance Spectroscopy in Scanning Tunneling Microscopy†
      Jiaan Cao, Lyuzhou Ye, Rui-Xue Xu, Xiao Zheng
      2025, 38(4): 375-381. DOI: 10.1063/1674-0068/cjcp2409127
      Abstract FullText HTML PDF
      One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State Sampling†
      Zhao Zhang, Jiajun Ren, Wei-Hai Fang
      2025, 38(4): 382-390. DOI: 10.1063/1674-0068/cjcp2506080
      Abstract FullText HTML PDF
      Variational Quantum Simulation of Dynamical Quantum Phase Transition in Markovian Open Quantum Systems†
      Yukai Guo, Jinjian Yu, Xing Gao
      2025, 38(4): 391-400. DOI: 10.1063/1674-0068/cjcp2505077
      Abstract FullText HTML PDF
      Exciton Dynamics in Edge-on ZnPc–F8ZnPc System: Insights from Quantum Simulations†
      Qiuyue Ge, Xunkun Huang, Yuchuan Xu, Wanzhen Liang, Yi Zhao
      2025, 38(4): 401-414. DOI: 10.1063/1674-0068/cjcp2506086
      Abstract FullText HTML PDF
      Six-Dimensional Quantum Dynamics of Dissociation of HCl on Bimetallic Surfaces: Cu/Ag(111) vs. Cu/Au(111)†
      Tianhui Liu, Bina Fu, Dong H. Zhang
      2025, 38(4): 415-426. DOI: 10.1063/1674-0068/cjcp2505062
      Abstract FullText HTML PDF
      Theoretical Study of Configurationally Disordered Bimetallic Surfaces Based on Machine Learning Force Field Aided Cluster Expansion Approach†
      Xu-Yuan Zhou, Jun-Zhong Xie, Hong Jiang
      2025, 38(4): 427-437. DOI: 10.1063/1674-0068/cjcp2505067
      Abstract FullText HTML PDF
      Atomic-Level Mechanistic Insights into Carbonate Electrolyte Degradation on High-Voltage LiCoO2 Cathodes†
      Tianxiu Yin, Junhua Jian, Yue Liu, Xuewei Gu, Jinying Wu, Chao Tang, Tao Cheng
      2025, 38(4): 438-446. DOI: 10.1063/1674-0068/cjcp2505068
      Abstract FullText HTML PDF
      Recent Implementations in Kylin 1.3: Improved Computational Efficiency of ab initio DMRG and a Spin-adapted Version of EC-MRCI†
      Yinxuan Song, Yingqi Tian, Yifan Cheng, Haibo Ma
      2025, 38(4): 447-456. DOI: 10.1063/1674-0068/cjcp2506083
      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
      2025, 38(4): 457-470. DOI: 10.1063/1674-0068/cjcp2404055
      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
      2025, 38(4): 471-478. DOI: 10.1063/1674-0068/cjcp2406080
      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
      2025, 38(4): 479-486. DOI: 10.1063/1674-0068/cjcp2404046
      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
      2025, 38(4): 487-493. DOI: 10.1063/1674-0068/cjcp2405073
      Abstract FullText HTML PDF
      First-Principles Study on Adsorption of Magnesium Porphyrin on Sodium Chloride Covered Au(111) Surfaces
      Wenjing Zhao, Jiyin Xiao, Liang Ma, Guangjun Tian
      2025, 38(4): 494-502. DOI: 10.1063/1674-0068/cjcp2502015
      Abstract FullText HTML PDF
      Impact of pH on Fuzzy Interactions between Two Intrinsically Disordered Proteins
      Yiping Yu, Dan Wang, Wenning Wang
      2025, 38(4): 503-512. DOI: 10.1063/1674-0068/cjcp2406086
      Abstract FullText HTML PDF
      Sequence-Independent CRISPR-Based Transcription Regulators Responding Endogenous and Exogenous Molecules
      Zhigang Li, Haojun Liang
      2025, 38(4): 513-520. DOI: 10.1063/1674-0068/cjcp2312129
      Abstract FullText HTML PDF