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Xin Guo,Jiabo Xu,Guijie Li,Linjun Wang(Key Laboratory of Excited-State Materials of Zhejiang Province,Department of Chemistry,Zhejiang University,Hangzhou 310027,China).Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hoppping[J].化学物理学报(英文版),2022,第3期
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Ying-bo Zhao,Shi-xuan Lin,Qing-yang Fan,Qi-dong Zhang(School of Mechanical and Electrical Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China;School of Information and Control Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China;School of Microelectronics,Xidian University,Xi'an 710071,China).Physical Properties of Si2Ge and SiGe2 in Hexagonal Symmetry:First-Principles Calculations[J].化学物理学报(英文版),2022,第3期
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Shuangfei Gu,Chih-Hao Chin,Tong Zhu,John Zeng Hui Zhang(Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development,School of Chemistry and Molecular Engineering,East China Normal University,Shanghai 200062,China;Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development,School of Chemistry and Molecular Engineering,East China Normal University,Shanghai 200062,China;NYU-ECNU Center for Computational Chemistry at NYU Shanghai,Shanghai 200122,China;Shanghai Engineering Research Center for Molecular Therapeutics and New Drug Development,School of Chemistry and Molecular Engineering,East China Normal University,Shanghai 200062,China;NYU-ECNU Center for Computational Chemistry at NYU Shanghai,Shanghai 200122,China;Department of Chemistry,New York University,New York 10003,USA).Theoretical Investigations on Photodissociation Dynamics of Deuterated Alkyl Halides CD3CH2Ft[J].化学物理学报(英文版),2022,第3期
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Dandan Lu,Jun Li(School of Chemistry and Chemical Engineering&Chongqing Key Laboratory of Theoretical and Com-putational Chemistry,Chongqing University,Chongqing 401331,China).Mode Specificity Dynamics of Prototypical Multi-Channel H+CH3OH Reaction on Globally Accurate Potential Energy Surface[J].化学物理学报(英文版),2022,第3期
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Zhongfeng Li,Tuo Liu,Chunkai Xu,Xiangjun Chen(Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics,University of Science and Technology of China,Hefei 230026,China).Electron Energy Spectroscopic Mapping of Surface Plasmon by Parallel Scanning Method[J].化学物理学报(英文版),2022,第3期
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Bin-Bin Xie,Ke-Xin Wang,Pei-Ke Jia,Xiang-Yang Liu,Ganglong Cui(Hangzhou Institute of Advanced Studies,Zhejiang Normal University,Hangzhou 311231,China;College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610068,China;Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education College of Chemistry,Beijing Normal University,Beijing 100875,China).Excited-State Double Proton Transfer of 1,8-Dihydroxy-2-Naphthaldehyde:a MS-CASPT2//CASSCF Studyt[J].化学物理学报(英文版),2022,第3期
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Yi-han Tang,Pu Yang,Meng-yuan Chen,Yu-ru Wang,Jia-xin Wang,Jia-wei Xu(School of Petrochemical Engineering,Changzhou University,Changzhou 213164,China;Jiangsu Key Laboratory of New Power Batteries,Jiangsu Collaborative Innovation Center of Biomed-ical Functional Materials,School of Chemistry and Materials Science,Nanjing Normal University,Nanjing 210023,China;Jiangsu Key Laboratory of New Power Batteries,Jiangsu Collaborative Innovation Center of Biomed-ical Functional Materials,School of Chemistry and Materials Science,Nanjing Normal University,Nanjing 210023,China;Jiangsu Key Laboratory of Numerical Simulation of Large Scale Complex System,Nanjing Normal University Nanjing 210023,China).Delocalized π63 Bond in OX2(X=Halogen)Molecules[J].化学物理学报(英文版),2022,第3期
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Cong Wang,Lihan Zhang,Jian Liu,Jiushu Shao(College of Chemistry and Center for Advanced Quantum Studies,Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,Beijing Normal University,Beijing 100875,China;Institute of Condensed Matter and Material Physics,School of Physics,Peking University,Beijing 100871,China;Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China).Generalized Fourth-Order Decompositions of Imaginary Time Path Integral:Implications of the Harmonic Oscillator[J].化学物理学报(英文版),2022,第3期
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Yiqiu Wang,Han Gao,Yajing Li,Igor Ying Zhang,Fei Xia(School of Chemistry and Molecular Engineering,NYU-ECNU Center for Computational Chemistry at NYU Shanghai,East China Normal University,Shanghai 200062,China;Collaborative Innovation Center of Chemistry for Energy Materials,Shanghai,Key Laboratory of Molecular Catalysis and Innovative Materials,MOE Key Laboratory of Computational Physical Sciences,Departments of Chemistry,Fudan University,Shanghai 200433,China).Theoretical Study of Hydrogen-Bond Interactions of CO2 in Organic Absorbent 1,3-Diphenylguanidinet[J].化学物理学报(英文版),2022,第3期
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Siting Hou,Chaofan Li,Huixian Han,Changjian Xie(Institute of Modern Physics,Shaanxi Key Laboratory for Theoretical Physics Frontiers,Northwest University Xi'an 710127,China;School of Physics,Northwest University,Xi'an 710127,China).EOM-CCSD-Based Neural Network Diabatic Potential Energy Matrix for 1πσ*-Mediated Photodissociation of Thiophenol[J].化学物理学报(英文版),2022,第3期
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Lei Cui,DaDi Zhang,Yuan Kong,Xiao Zheng(Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at the Mi-croscale,University of Science and Technology of China,Hefei 230026,China;National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China;National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China;Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at the Mi-croscale,University of Science and Technology of China,Hefei 230026,China).CO2 Reduction on Metal-Doped SnO2(110)Surface Catalysts:Manipulating the Product by Changing the Ratio of Sn∶O[J].化学物理学报(英文版),2022,第3期
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Juanjuan Zhang,Jiawei Peng,Deping Hu,Chao Xu,Zhenggang Lan(SCNU Environmental Research Institute,Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety&MOE Key Laboratory of Environmental Theoretical Chemistry,South China Normal University,Guangzhou 510006,China;School of Environment,South China Normal University Guangzhou 510006,China;SCNU Environmental Research Institute,Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety&MOE Key Laboratory of Environmental Theoretical Chemistry,South China Normal University,Guangzhou 510006,China;School of Chemistry,South China Normal University,Guangzhou 510006,China;Department of Chemistry,University of Rochester,Rochester,New York 14627,USA).Understanding Photolysis of CH3ONO2 with on-the-fly Nonadiabatic Dynamics Simulation at the ADC(2)Level[J].化学物理学报(英文版),2022,第3期
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Xueying Luo,Tiantian Xu,Xin Gao,Lu Zhang(State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;University of Chinese Academy of Sciences,Beijing 100049,China;Computer Science Program,Computer,Electrical and Mathematical Sciences and Engineering(CEMSE)Division,King Abdullah University of Science and Technology,Thuwal 23955-6900,King-dom of Saudi Arabia;KAUST Computational Bioscience Research Center(CBRC),King Abdullah University of Science and Technology,Thuwal 23955-6900,Kingdom of Saudi Arabia;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;University of Chinese Academy of Sciences,Beijing 100049,China;Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China).Alternative Role of Motif B in Template Dependent Polymerase Inhibition[J].化学物理学报(英文版),2022,第3期
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Hong-wei Lv,Quan-fu Li,Hui-ling Peng(College of Electronic Engineering,Guangxi Normal University.Guilin 541004,China).Protein Templated Au-CuO Bimetallic Nanoclusters toward Neutral Glucose Sensing[J].化学物理学报(英文版),2022,第3期
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Huixia Shi,Tianhui Liu,Yanlin Fu,Hao Wu,Bina Fu,Dong H.Zhang(Zhang Dayu School of Chemistry,Dalian University of Technology Dalian 116024,China;State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China;State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China).Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N2 onFe(111)[J].化学物理学报(英文版),2022,第3期
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Wen-xiang Cheng,Tong-tong Jiang,Hai-bo Hu(School of Physics and Materials Science,Key Laboratory of Structure and Functional Regulation of Hybrid Materials,Anhui University,Hefei 230039,China).Flexible Planar Micro-supercapacitors Based on Carbon Nanotubes[J].化学物理学报(英文版),2022,第3期
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Yan-Lin Ji,Quan-Song Li(Key Laboratory of Cluster Science of Ministry of Education,Beijing Key Laboratory of Photoelec-tronic/Electrophotonic Conversion Materials,School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing 100081,China).Boron-containing Thermally Activated Delayed Blue Fluorescence Materials via Donor Tuning:a Theoretical Study[J].化学物理学报(英文版),2022,第3期
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Hongfeng Yu,Qiang Zhang,Wei Zhuang(State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;University of Chinese Academy of Sciences,Beijing 100049,China;College of Chemistry and Material Sciences,Inner Mongolia Minzu University,Tongliao 028043,China;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China;Institute of Urban Environment,Chinese Academy of Sciences,Xiamen 361021,China).Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450[J].化学物理学报(英文版),2022,第3期
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陈奇欣1,韩山雨2,胡茜茜3,谢代前1(南京大学化学化工学院理论计算化学研究所介观化学教育部重点实验室;新墨西哥大学化学与化学生物系;南京大学匡亚明学院脑科学研究院).HCO基态(?~2A’)与激发态(?~2A")的全维势能面与吸收光谱[J].Chinese Journal of Chemical Physics,2022,第2期
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李芳芳,马玉杰,刘嘉兴,闫东,徐昂,王凤燕(复旦大学化学系和上海市分子催化和功能材料重点实验室能源材料化学协同创新中心).时间切片离子速度成像技术关于MgO在193 nm的光解反应动力学研究[J].Chinese Journal of Chemical Physics,2022,第2期
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布仁巴雅尔,毛叶,杨紫江,陈茂笃(大连理工大学物理学院三束材料改性教育部重点实验室).H+MgH+→Mg++H2反应中由非绝热耦合引起的复合物形成反应机理[J].Chinese Journal of Chemical Physics,2022,第2期
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周安然1,2,傅志强3,曹萱雨1,2,赵玉芬1,2,王永1,2(宁波大学新药技术研究院;宁波大学钱学森天体化学与空间生命科学合作研究中心;大连理工大学环境科学与工程学院工业生态与环境工程重点实验室).FeⅤ(O)(TAML)高价铁-氧反应中间体活化C-H键的机理转变的理论研究[J].Chinese Journal of Chemical Physics,2022,第2期
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王正然,朱丽霞,张星蕾,栗博,刘昱良,万永凤,李崎,万钰,尹航,石英(吉林大学原子与分子物理研究所).溶剂极性对1,5-二羟基蒽醌分子双质子转移过程的影响[J].Chinese Journal of Chemical Physics,2022,第2期
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张洪苓1,2,刘青桐1,2,王艺颖1,2,唐喆1,2,周潘旺1(山东大学前沿交叉科学青岛研究院分子科学与工程研究院;中国科学院大连化学物理研究所分子反应动力学国家重点实验室).通过改变原子电负性调控异硫氰酸苯并恶唑荧光染料的激发态分子内质子转移过程和光物理性质[J].Chinese Journal of Chemical Physics,2022,第2期
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Xiangyu Zang,Zhaoyan Zhang,Chong Wang,Tiantong Wang,Huijun Zheng,Hua Xie,Jiayue Yang,Dongxu Dai,Guorong Wu,Weiqing Zhang,Gang Li,Xueming Yanga,Ling Jiang(Zhang Dayu School of Chemistry, Dalian University of Technology;State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics,Chinese Academy of Sciences;University of Chinese Academy of Sciences;Department of Chemistry, School of Science, Southern University of Science and Technology).Vacuum Ultraviolet Free-Electron Laser Photoionization Mass Spectrometry of Alpha-pinene Ozonolysis†[J].化学物理学报(英文版),2022,第2期
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唐翎1,陈文韬1,袁道福1,俞盛锐2,杨学明3,4,王兴安1(中国科学技术大学化学物理系;浙江师范大学杭州高等研究院;中国科学院大连化学物理研究所分子反应动力学国家重点实验室;南方科技大学理学院).OCS分子在里德堡F态的真空紫外光解动力学:S(~3PJ=2,1,0)产物通道[J].Chinese Journal of Chemical Physics,2022,第2期
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闵彦钧1,2,袁文鹏1,3,杨栋元1,戴东旭1,俞盛锐3,吴国荣1,杨学明1(中国科学院大连化学物理研究所分子反应动力学国家重点实验室;中国科学院大学;浙江师范大学杭州高等研究院).2-羟基吡啶S1态超快动力学[J].Chinese Journal of Chemical Physics,2022,第2期
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