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Zhen-lin Zhang,Shi-zhe Jiao,Jie-lan Li,Wen-tiao Wu,Ling-yun Wan,Xin-ming Qin,Wei Hu,Jin-long Yang(Hefei National Laboratory for Physical Sciences at the Microscale,Department of Chemical Physics,Synergetic Innovation Center of Quantum Information and Quantum Physics,and Anhui Center for Applied Mathematics,University of Science and Technology of China,Hefei 230026,China).KSSOLV-GPU:an Efficient GPU-Enabled MATLAB Toolbox for Solving the Kohn-Sham Equations within Density Functional Theory in Plane-Wave Basis Set[J].化学物理学报(英文版),2021,第5期
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Zhao-ye Gong,Zhi-qiang Sun,Yan-wen Ding,Shuai Zhang,Zhen-long Lv,Xiao-fei Wang,Li-ben Li,Hai-sheng Li(School of Physics and Engineering,Henan University of Science and Technology,Luoyang 471023,China).Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and 4p Semicore States as Valence States in Mon(n=2-18)Clusters:A First-Principles Study[J].化学物理学报(英文版),2021,第5期
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Jia-jun Ren,Yuan-heng Wang,Wei-tang Li,Tong Jiang,Zhi-gang Shuai(MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering,Department of Chemistry,Tsinghua University Beijing 100084,China).Time-Dependent Density Matrix Renormalization Group Coupled withn-Mode Representation Potentials for the Excited State Radiationless Decay Rate:Formalism and Application to Azulene[J].化学物理学报(英文版),2021,第5期
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Zhendong Li(Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chemistry,Beijing Normal University,Beijing 100875,China).Structured Eigenvalue Problems in Electronic Structure Methods from a Unified Perspective[J].化学物理学报(英文版),2021,第5期
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Dominikus Brian,Xiang Sun(Division of Arts and Sciences,NYU Shanghai,Shanghai 200122,China;NYU-ECNU Center for Computational Chemistry at NYU Shanghai,Shanghai 200062,China;Department of Chemistry,New York University,New York 10003,USA;Division of Arts and Sciences,NYU Shanghai,Shanghai 200122,China;NYU-ECNU Center for Computational Chemistry at NYU Shanghai,Shanghai 200062,China;Department of Chemistry,New York University,New York 10003,USA;State Key Laboratory of Precision Spectroscopy,East China Normal University,Shanghai 200241,China).Generalized Quantum Master Equation:A Tutorial Review and Recent Advances[J].化学物理学报(英文版),2021,第5期
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Yang-yi Liu,Hai-feng Pan,Jian-hua Xu,Jin-quan Chen(State Key Laboratory of Precision Spectroscopy,East China Normal University,Shanghai 200241,China;State Key Laboratory of Precision Spectroscopy,East China Normal University,Shanghai 200241,China;Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China).Long Chain Fatty Acid Affects Excited State Branching in Bilirubin-Human Serum Protein Complex[J].化学物理学报(英文版),2021,第5期
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Wen-huan Zhu,Zhong-kai Huang,Mao-lin Bo,Jin Huang,Cheng Peng,Hai Liu(National Key Laboratory of Science and Technology on Micro/Nano Fabrication,Shanghai Jiao Tong University,Shanghai 200240,China;Key Laboratory of Inorganic Special Functional Materials of Chongqing,Yangtze Nromal University,Chongqing 408100,China;Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing,Yangtze Normal University,Chongqing 408100,China;School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing,Yangtze Normal University,Chongqing 408100,China;School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Key Laboratory of Advanced Display and System Applications of Ministry of Education,Shanghai University,Shanghai 200072,China).Surface,Size and Thermal Effects in Alkali Metal with Core-Electron Binding-Energy Shifts[J].化学物理学报(英文版),2021,第5期
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Yan-jun Xu,He-yuan Liu,Hai-long Chen(The Laboratory of Soft Matter Physics,Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Physical Science,University of Chinese Academy of Sciences,Beijing 100049,China;The Laboratory of Soft Matter Physics,Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China).Direct Observation of Electron-Vibration Coupling at MXene-Solvent Interface[J].化学物理学报(英文版),2021,第5期
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Jie Kong,Yan-zhen Wu,Meng Zhou(Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China).Coherent Vibrational Dynamics of[Au25(SR)18]-Nanoclusters[J].化学物理学报(英文版),2021,第5期
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Pei-lin Kang,Cheng Shang,Zhi-pan Liu(Collaborative Innovation Center of Chemistry for Energy Material,Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials,Key Laboratory of Computational Physical Science(Ministry of Education),Department of Chemistry,Fudan University,Shanghai 200433,China Shanghai Qi Zhi Institute,Shanghai 200030,China).Recent Implementations in LASP 3.0:Global Neural Network Potential with Multiple Elements and Better Long-Range Description[J].化学物理学报(英文版),2021,第5期
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Jian-qiang Feng,Bin-ju Wang(State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China).Super-exchange and Exchange-Enhanced Reactivity in Fe4S4-Mediated Activation of SAM by Radical SAM Enzymes[J].化学物理学报(英文版),2021,第5期
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Yue-Chao Wang,Hong Jiang(Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chem-istry,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China).Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Polaron Mobility:A Case Study of TiO2[J].化学物理学报(英文版),2021,第5期
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Yu Wang,Xin-jing Zhao,Rong-Jing Wei,Gui-jie Liang,Kang Wang,Yuan-zhi Tan,Ye Yang(State Key Laboratory of Physical Chemistry of Solid Surfaces,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China;Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices,Hubei University of Arts and Science,Xiangyang 441053,China).Dynamic Variation of Excitonic Coupling in Excited Bilayer Graphene Quantum Dots[J].化学物理学报(英文版),2021,第5期
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Ye-jun Xiao,Jun-xue Liu,Jing Leng,Bo-ning Wu,Shengye Jin(State Key Laboratory of Molecular Reaction Dynamics and Collaborative Innovation Center of Chemistry for Energy Materials(iChEM),Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China).Accelerated Interfacial Charge Transfer in Br-Gradient MAPbl3-xBrx Perovskite Thin Films[J].化学物理学报(英文版),2021,第5期
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Yan-dong Tan,Cun-feng Cheng,Dong Sheng,Shui-ming Hu(Department of Precision Machinery and Precision Instrumentation, University of Science and Technology of China;Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China).Detection of Radiocarbon Dioxide with Double-Resonance Absorption Spectroscopy[J].化学物理学报,2021,第4期
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Chen Wang,Ming-chen Xiong,Xuan Zhao,Kun-hui Liu(College of Chemistry, Beijing Normal University).Kinetics Study on Reaction of Atenolol with Singlet Oxygen by Directly Monitoring the 1O2 Phosphorescence[J].化学物理学报,2021,第4期
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Xiao-you Niu,Shen-long Jiang,Qun Zhang(Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics,Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China).Photocatalytic N2 Fixation by Plasmonic Mo-Doped TiO2 Semiconductor[J].化学物理学报,2021,第4期
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Yao Wang,Yu Su,Rui-Xue Xu,Xiao Zheng,YiJing Yan(Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics and Synergetic Innovation Center of Quantum Information and Quantum Physics and Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), University of Science and Technology of China).Marcus’ Electron Transfer Rate Revisited via a Rice-Ramsperger-Kassel-Marcus Analogue: A Unified Formalism for Linear and Nonlinear Solvation Scenarios[J].Chinese Journal of Chemical Physics,2021,第4期
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Yu-feng Wang,Tian-yu Du,Dong-xu Dai,Chun-lei Xiao,Xue-ming Yang(State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of Sciences;School of Chemical Sciences University of Chinese Academy of Sciences Beijing 100049 China;c College of Science Southern University of Science and Technology).A Slow and Clean Fluorine Atom Beam Source Based on Ultraviolet Laser Photolysis[J].化学物理学报,2021,第4期
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Lin Chen,Yuan-ming Li,Min Zheng,Xin Wei,Lin Wang(School of Physics and Materials Engineering, Hefei Normal University;Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China).pH Dependence of Photochemical Kinetics of Thioxanthen-9-one from Nanosecond Time-resolved Laser Flash Photolysis[J].化学物理学报,2021,第4期
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Liang Zhu,Bin Li,Lei Dong,Wei Feng,Ai-di Zhao,Bing Wang(Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information&Quantum Physics,University of Science and Technology of China).Controlling Metalation Reaction of Phthalocyanine with Cobalt at Single-Molecule Level on Au(111) Surface[J].Chinese Journal of Chemical Physics,2021,第4期
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Zi-kai Hao,Hai-feng Lv,Da-yong Wang,Xiao-jun Wu(Hefei National Laboratory for Physical Science at the Microscale, School of Chemistry and Materials Sciences, CAS Key Laboratory of Materials for Energy Conversion, and CAS Center for Excellence in Nanoscience, University of Science and Technology of China;Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China).High-Performance Chemical Information Database towards Accelerating Discovery of Metal-Organic Frameworks for Gas Adsorption with Machine Learning[J].化学物理学报,2021,第4期
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Tai Qin,Jun-fei Xue,Lily Zu(College of Chemistry, Beijing Normal University).Structural Effect on Electron Impact Decomposition of 1,3- and 1,4-Cyclohexane Dinitrites[J].化学物理学报,2021,第4期
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Xin-zheng Du,Xin-fan Hua,Zhi-yong Zhang(MOE Key Laboratory for Membraneless & Cellular Dynamics, National Science Center for Physical Sciences at the Microscale,Division of Life Sciences and Medicine,University of Science and Technology of China).Choice of Force Fields and Water Models for Sampling Solution Conformations of Bacteriophage T4 Lysozyme[J].化学物理学报,2021,第4期
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Wen-peng Yuan,Bai-hui Feng,Dong-yuan Yang,Yan-jun Min,Sheng-rui Yu,Guo-rong Wu,Xue-ming Yang(Hangzhou Institute of Advanced Studies Zhejiang Normal University;State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics;University of Chinese Academy of Sciences).Ultrafast Decay Dynamics of N-Ethylpyrrole Excited to the S1 Electronic State: A Femtosecond Time-Resolved Photoelectron Imaging Study[J].化学物理学报,2021,第4期
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Jun-ben Weng,Chen-yi Liao,Yan Li,Ding-lin Zhang,Guo-hui Li,An-hui Wang(Laboratory of Molecular Modeling and DesignState Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical Physics Chinese Academy of Sciences;University of Chinese Academy of Sciences;State Key Laboratory of Fine Chemicals School of Chemistry Dalian University of Technology).Effect of Protein Dimerization on Ion Conductivity of Gramicidin A Channel Studied Using Polarizable Force Field[J].化学物理学报,2021,第4期
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Jun-hua Fang,Wen-bin Fan,Hui Yang,Jia-ning Song,Yong-le Li(Department of Chemistry Shanghai University;Department of Physics International Center for Quantum and Molecular Structures and Shanghai Key Laboratory of High Temperature Superconductors Shanghai University).Rate Coefficients and Kinetic Isotope Effects of Cl+XCl→XCl+Cl (X=H,D, Mu) Reactions from Ring Polymer Molecular Dynamics[J].化学物理学报(英文版),2021,第4期
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Wei Fan,Xiao-dong Chen,Li-ming Liu,Ning Chen,Xiao-guo Zhou,Zhi-hong Zhang,Shi-lin Liu(Hefei National Laboratory for Physical Sciences at the Microscale iChEM (Collaborative Innovation Center of Chemistry for Energy Materials) Department of Chemical Physics University of Science and Technology of China;School of Physics and Optoelectronics Engineering Ludong University).Concentration-Dependent Influence of Silver Nanoparticles on Amyloid Fibrillation Kinetics of Hen Egg-White Lysozyme[J].Chinese Journal of Chemical Physics,2021,第4期
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Noor Rehman,Zia Ul Haq,Hidayat Ullah,Inamullah Mian,Xian Li(Department of Chemistry, Shaheed BB University, Sheringal;Department of Chemistry, Gomal University;Key Laboratory of Coal Clean Conversion and Chemical Process Autonomous Region, College of Chemistry and Chemical Engineering, Xinjiang University).Interactions of Cationic Surfactant Cetyl-trimethyl ammonium bromide with Ammonium nitrate: Surface and Thermodynamic Studies[J].化学物理学报,2021,第4期
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