• Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields
    Yue-mei Sun*, Xiang-jian Shen, Xiao-hong Yan
    It is an efficient approach to construct the potential energy surface (PES) based on using a simple second moment approximation reactive force field (SMA RFF) for describing the interaction of H2/Pd system, which is also very meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics. In this work, we constructed one PES, of which the database contains only the dissociation reaction of H2/Pd(111) system, and it is successfully...
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    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:0~0HTML
  • Chinese Abstracts
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:I~ⅡHTML
  • Article
  • Acetone Formation from Photolysis of 2-Propanol on Anatase-TiO2(101)
    Zhen-hua Geng, Xiao Chen, Qing Guo, Dong-xu Dai and Xue-ming Yang
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:1~6HTML
  • Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1'-Binaphthyl-2,2'-diamine
    Zhen-lin Zhang, Wen-lou Wang, Shi-lin Liu and Dong-ming Chen
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:7~15HTML
  • Differential Cross Sections for the H+D2O→HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
    Zhi-qiang Zhao, Shu Liu and Dong H. Zhang
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:16~24HTML
  • Molecular Dynamics Simulation Study of ClF in Water: Halogen Bonding Interaction in Liquid
    Yu-feng Ye, Cen-feng Fu and Shan-xi Tian
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:25~28HTML
  • Imaging Molecular Orbitals of Single Picene Molecules Adsorbed on Cu(111) Surface: a Combined Experimental and Theoretical Study
    Chun-sheng Zhou, Huan Shan, Bin Li and Ai-di Zhao
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:29~35HTML
  • g-C3N4/SnS2 Heterostructure: a Promising Water Splitting Photocatalyst
    Shao-hua Chen, Jia-jun Wang, Jing Huang and Qun-xiang Li
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:36~42HTML
  • Theoretical Study of Isoprene Dissociative Photoionization
    Qiao Ma, Ming-qiang Huang, Xian-yun Liu, Yan-bo Gai, Xiao-xiao Lin, Cheng-qiang Yang, Liu-si Sheng, Xiao-bin Shan and Wei-jun Zhang
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:43~49HTML
  • High Resolution Synchrotron Diffraction Study on Charge Density Distribution of Ampicillin Trihydrate
    C. Anzline, S. Israel, R. Niranjana Devi, R. A. J. R. Sheeba and P. Richard Rajkumar
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:50~62HTML
  • Solvent Effects on Two-Photon Absorption of Alkyne and Alkene π-bridging Chromophores
    Jing Li, Chuan-kui Wang and Yu-zhi Song
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:63~70HTML
  • Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields
    Yue-mei Sun, Xiang-jian Shen and Xiao-hong Yan
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:71~76HTML
  • Theoretical Simulations of Irradiation-Induced Sputtering at Tungsten Surface
    Xue-min Hua, Hai-yan He, Wen-yi Ding, Ru Ding, Jun-ling Chen and Bi-cai Pan
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:77~82HTML
  • Calculation of Surface Excitation Parameters by a Monte Carlo Method
    Zhe Zheng, Bo Da, Shi-feng Mao and Ze-jun Ding
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:83~89HTML
  • Catalytic Performance of Graphite Oxide Supported Au Nanoparticles in Aerobic Oxidation of Benzyl Alcohol: Support Effect
    Yu-jia Huo, Fan-fan Yao and Yun-sheng Ma
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:90~96HTML
  • Narrow Band Gap and Roomtemperature Ferromagnetism in KNb1-xFexO3-δ
    Dan Nie, Jiang Zhang, Wen-ji Deng, Xi Chen, Zhong-quan Mao and Ling-yun Tang
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:97~102HTML
  • Preparation of Li4Ti5O12 Microspheres with a Pure Cr2O3 Coating Layer and its Effect for Lithium Storage
    Hai-lin Zou, Xin Liang, Zhong-hui Wang, Sheng Cheng and Hong-fa Xiang
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:103~111HTML
  • Electrochemical Preparation of Polypyrrole/Graphene Films on Titanium Mesh as Active Materials for Supercapacitors
    Jun-hao Chen, Xia-yu Feng, Wu-feng Chen, Yu-qing Song and Li-feng Yan
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:112~116HTML
  • Real-Time Observation of Pyoverdine Dissolving Ferric Hydroxide
    Jia-hong Li
    Chin. J. Chem. Phys: 2017 ,Issue 1,Page:117~122HTML
  • CJCP1703038Directional synthesis of cumene from lignin by catalytic transformation
    Li Quan-Xin
  • CJCP1704063Two step chemical vapor deposition of In2Se3/MoSe2 van der Waals heterostructures
    潘楠
  • CJCP1703049Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO2 (110) Surface
    Jin Zhao
  • CJCP1703047Production of Benzoic Acid through Catalytic Transformation of Renewable Lignocellulosic Biomass
    李全新
  • CJCP1703044Theoretical investigation on the photoionization and dissociative photoionization of toluene
    盛六四
  • CJCP1703030Diffusion of Formaldehyde on Rutile TiO2(110) Assisted by Surface Hydroxyl Groups
    Zhibo Ma
  • CJCP1703032FeOx Overcoating on Pd/C Catalyst by Atomic Layer Deposition Enhances the Catalytic Activity in Dehydrogenation of Formic Acid
    路军岭
  • CJCP1703035A DFT U analysis on stability of low-index facets in hexagonal LaCoO3 perovskite: the effect of Co3 spin states
    ZhenpengHu
  • CJCP1702018A New kHz Velocity Map Ion/Electron Imaging Spectrometer for Femtosecond Time-Resolved Molecular Reaction Dynamics Studies
    wuguorong
  • CJCP1611219Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
    Yuzhi Song
  • CJCP1702013A1Σ state lifetime and predissociation of CuH
    陈旸
  • CJCP1702016Molding photovoltaic performances of BTBPD-PC61BM system via density functional theory calculations
    Zhao Cai-Bin
  • CJCP1612230Simultaneous improvement of denitrification and settleability of activated sludge process by pyrolytic biochar
    Xiaofeng Sima
  • CJCP1703024Effects of the shape of crowders on the dynamics of a polymer chain closure
    ywcheng
  • CJCP1703025Low-storage Runge-Kutta method for simulating time-dependent quantum dynamics
    严运安
  • CJCP1612228Low-energy Electron Attachment to Serine Conformers: Shape Resonances and Dissociation Dynamics
    wangyongfeng
  • CJCP1612235Construction of renewable superhydrophobic surfaces via thermally induced phase separation and mechanical peeling
    wuqingyun
  • CJCP1609184Anomalous and normal diffusion of tracers in crowded environments: Effect of the size disparity between the tracer and crowders
    yiding
  • CJCP1612233Synthesis of Cu2O/Ag Composite with Visible Light Photocatalytic Degradation Activity for in situ SERS Analysis
    Yiping Wu
  • CJCP1611208Photodissociation dynamics of carbon dioxide cation via the vibrationally mediated state: A time-sliced velocity-mapped ion imaging study
    Rui Mao
  • CJCP1611204Surface Plasmon Assisted Directional Rayleigh Scattering
    张群
  • CJCP1611218Superparticles Formed by Amphiphilic Tadpole-like Single Chain Polymeric Nanoparticles and their Application as an Ultrasonic Responsive Drug Carrier
    Daoyong chen
  • CJCP1610198An Efficient Mass Transport and Electrochemistry Coupling Scheme for Reliable Multiphysics Modeling of Planar Solid Oxide Fuel Cell Stack
    林子敬
  • CJCP1610191Layer Dependence of Graphene for the Oxidation Resistance of Cu Surface
    王晓平
  • CJCP1609188Long-lived coherence originating from electronic-vibrational couplings in light-harvesting complexes
    liangxianting
  • CJCP1609185γ-Ray-radiation-scissioned chitosan as a gene carrier and its improved in vitro gene transfection performance
    Wang Mo-Zhen
  • CJCP1609179Paclitaxel Hydrogelator Delays Microtubule Aggregation
    中国科技大学化学系
  • CJCP1609178Electron-Assisted Relaxation of Spin Excited States in Cobalt Phthalocyanine Molecules on Au(111) Surface
    Bin Li
  • CJCP1609177The Influence of PMMA Addition on Resistive Switching Performance of P3HT/P(VDF-TrFE) Blend Films
    Gawdon
  • CJCP1609175TiO2/BiVO4, a heterojuncted microfiber with enhanced photocatalytic performance for methylene blue under visible light irradiation
    Ma Zhan-ying
  • CJCP1608153Two Rhodamine-based Turn on Chemosensors with High Sensitivity, Selectivity and Naked-eye Detection for Hg2
    qizhengjian
  • CJCP1607148Homogeneous Degradation of Cellulose in its Aqueous Solution at Low Temperature under Atmosphere Pressure
    闫立峰
  • CJCP1703025 Low-storage Runge-Kutta method for simulating time-dependent quantum dynamics
    严运安
  • CJCP1610191 Layer Dependence of Graphene for the Oxidation Resistance of Cu Surface
    王晓平
  • CJCP1612228 Low-energy Electron Attachment to Serine Conformers: Shape Resonances and Dissociation Dynamics
    wangyongfeng
  • CJCP1612235 Construction of renewable superhydrophobic surfaces via thermally induced phase separation and mechanical peeling
    wuqingyun
  • CJCP1612233 Synthesis of Cu2O/Ag Composite with Visible Light Photocatalytic Degradation Activity for in situ SERS Analysis
    Yiping Wu
  • CJCP1611219 Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
    Yuzhi Song
  • CJCP1702018 A New kHz Velocity Map Ion/Electron Imaging Spectrometer for Femtosecond Time-Resolved Molecular Reaction Dynamics Studies
    wuguorong
  • CJCP1609188 Long-lived coherence originating from electronic-vibrational couplings in light-harvesting complexes
    liangxianting
  • CJCP1610198 An Efficient Mass Transport and Electrochemistry Coupling Scheme for Reliable Multiphysics Modeling of Planar Solid Oxide Fuel Cell Stack
    林子敬
  • CJCP1611208 Photodissociation dynamics of carbon dioxide cation via the vibrationally mediated state: A time-sliced velocity-mapped ion imaging study
    Rui Mao
  • CJCP1611218 Superparticles Formed by Amphiphilic Tadpole-like Single Chain Polymeric Nanoparticles and their Application as an Ultrasonic Responsive Drug Carrier
    Daoyong chen
  • CJCP1611204 Surface Plasmon Assisted Directional Rayleigh Scattering
    张群
  • CJCP1609185 γ-Ray-radiation-scissioned chitosan as a gene carrier and its improved in vitro gene transfection performance
    Wang Mo-Zhen
  • CJCP1609184 Anomalous and normal diffusion of tracers in crowded environments: Effect of the size disparity between the tracer and crowders
    yiding
  • CJCP1609178 Electron-Assisted Relaxation of Spin Excited States in Cobalt Phthalocyanine Molecules on Au(111) Surface
    Bin Li
  • CJCP1608153 Two Rhodamine-based Turn on Chemosensors with High Sensitivity, Selectivity and Naked-eye Detection for Hg2
    qizhengjian
  • CJCP1609179 Paclitaxel Hydrogelator Delays Microtubule Aggregation
    中国科技大学化学系
  • CJCP1609175 TiO2/BiVO4, a heterojuncted microfiber with enhanced photocatalytic performance for methylene blue under visible light irradiation
    Ma Zhan-ying
  • CJCP1607148 Homogeneous Degradation of Cellulose in its Aqueous Solution at Low Temperature under Atmosphere Pressure
    闫立峰
  • CJCP1609177 The Influence of PMMA Addition on Resistive Switching Performance of P3HT/P(VDF-TrFE) Blend Films
    Gawdon
  • 150411064 Visualization of Melting of Antiferromagnetic Insulator Phase in Phase-Separated Manganite Film using Magnetic Force Microscopy
    Hai-biao Zhou, Yu-bin Hou and Qing-you Lu*
  • 150809168 Observation of Interference Effects in (e, 2e) Electron Momentum Spectroscopy of SF6 (cited: 1)
    Min-fu Zhao, Xu Shan*, Jing Yang, En-liang Wang, Shan-shan Niu and Xiang-jun Chen
  • 150625136 Construction of the Apparatus for Two Dimensional Electronic Spectroscopy and Characterization of the Instrument
    Shuai Yue, Zhuan Wang, Xiao-chuan He, Gang-bei Zhu and Yu-xiang Weng*
  • 150618129 Active Sites for Adsorption and Reaction of Molecules on Rutile TiO2(110) and Anatase TiO2(001) Surfaces (cited: 1)
    Shi-jing Tan and Bing Wang*
  • 150615124 Coherent Control of Multiple 2nd-Order Quantum Pathways (cited:1)
    Fang Gao, Yao-xiong Wang, De-wen Cao and Feng Shuan*
  • 150529111 Effect of Reagent Rotational Excitation on Dynamics of F+H2→HF+H
    Tian-gang Yang, Long Huang, Yu-run Xie, Tao Wang, Chun-lei Xiao, Zhi-gang Sun*, Dong-xu Dai, Mao-du Chen*, Dong H. Zhang and Xue-ming Yang*
  • 150526108 Counting Radio-Krypton Atoms with a Laser
    Guo-min Yang, Le-yi Tu, Cun-feng Cheng, Xiang-yang Zhang and Shui-ming Hu*
  • 150414070 Interaction between Potassium Phosphate Bu er Solution and Modeling Cell Membrane Investigated by Sum Frequency Generation Vibrational Spectroscopy (cited: 1)
    Weilai Yang, Kangzhen Tian and Shuji Ye*
  • 150323048 Populations of Ethanol Conformers in Liquid CCl4 and CS2 by Raman Spectra in OH Stretching Region (cited:2)
    Nai-yin Hu, Ke Lin*, Xiao-guo Zhou and Shi-lin Liu*
  • 141222212 Characterization of the Excited State on Methanol/TiO2(110) Interface (cited:2)
    Zhi-qiang Wanga, Qun-qing Haoa, Xin-chun Maoa, Chuan-yao Zhoua*, Zhi-bo Maa, Ze-feng Renb,c, Dong-xu Daia and Xue-ming Yanga*
  • 150319045 Electronic Structure and Circular Dichroism of Natural Alboatisins Isolated from Aerial Parts of Isodon Albopilosus: DFT and TDDFT Study
    Gao-zhang Gou*, Bo Zhou, Ling Shi, Shao-ming Chi, Xian-lan Chen and Wei Liu*
  • 150312039 Theoretical Analysis on Optical Limiting Properties of Newly Synthesized Graphene Oxide-Porphyrin Composites (cited:2)
    Yu-jin Zhang, Wen-jing Yang, Jian-zhong Fan, Yu-zhi Song and Chuan-kui Wang*
  • 141115197 Computational Exploration of Conformations of Glycine-Arginine and a Deduced Model on Global Minimum Configurations of Dipeptides in Gas Phase
    Kai-yi Yang, Bing Yang and Zi-jing Lin*
  • 141112196 Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2
    Qiang-qiang Menga, Jia-jun Wangb, Jing Huanga,c* and Qun-xiang Lia*
  • 141010175 Electron Momentum Spectroscopy of Outer Valence Orbitals of 2-Fluoroethanol
    Yu-feng Shi, Xu Shan*, En-liang Wang, Hong-jiang Yang, Wei Zhang and Xiang-jun Chen
  • 141009174 A Highly Stable Electrochemical Scanning Tunneling Microscope
    Zhigang Xia, Jihao Wang, Yubin Hou and Qingyou Lu
  • 141008171 Ultraviolet Source Assisted Enhancement of Attosecond Pulse (cited: 2)
    Li-qiang Feng* and Hang Liu*
  • 140919158 Benzene and Toluene Levels Measured with DOAS During Vehicular Restrictions in Beijing
    Su-wen Li*, Pin-hua Xie, Min-hong Wei and Jiang-tao Wang
  • 140916155 Influence of Triarylamine and Indoline as Donor on Photovoltaic Performance of Dye-Sensitized Solar Cells Employing Cobalt Redox Shuttle
    Yue Zhang, Zhi-hui Wang, Yu-jie Hao, Quan-ping Wu, Mao Liang and Song Xue*
  • 140916154 Methanol Adsorption on TiO2 Film Studied by Sum Frequency Generation Vibrational Spectroscopy (cited:2)
    Ran-ran Feng, An-an Liu, Shuo Liu, Jiao-jian Shi, Yi Liu and Ze-feng Ren*
  • 140811131 Aromatic Compounds Production from Sorbitol by Aqueous Catalytic Reforming
    Jin Tan, Tie-jun Wang, Jin-xing Long, Qi Zhang, Long-long Ma*, Ying Xu and Guan-yi Chen
  • 140729125 Synthesis of Hierarchically Porous Cafe2O4/Carbon Fiber Hybrids and Microwave Induced Catalytic Activity (cited: 2)
    Yi Song, Chao Kong and Jia Li*
  • 140622109 Investigation on Exciton Relaxation Kinetics of ZnCuInS/ZnSe/ZnS Quantum Dots by Time-Resolved Spectroscopy Techniques
    Xi-hua Du*, Wen-chang Zhuang, Xiao-qin Shi and Chang-jun Feng