• 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 used to i...
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Contents
  • Contents
    Chin. J. Chem. Phys: 2017 ,第1期,页码:0~0HTML
  • Chinese Abstract
  • 中文摘要
    Chin. J. Chem. Phys: 2017 ,第1期,页码:I~ⅡHTML
  • 研究论文
  • 异丙醇在锐钛矿TiO2(101)表面的光化学
    耿振华,陈晓,郭庆,戴东旭,杨学明
    Chin. J. Chem. Phys: 2017 ,第1期,页码:1~6HTML
  • 1,1'联萘-2,2'-二胺拉曼和红外光谱的实验和DFT计算研究
    章振林,王文楼,刘世林,陈东明
    Chin. J. Chem. Phys: 2017 ,第1期,页码:7~15HTML
  • H+D2O→HD+OD反应的微分截面:一种全维态-态量子动力学计算
    赵志强,刘舒,张东辉
    Chin. J. Chem. Phys: 2017 ,第1期,页码:16~24HTML
  • 水中ClF的分子动力学模拟:液体中的卤键作用
    叶宇峰,付岑峰,田善喜
    Chin. J. Chem. Phys: 2017 ,第1期,页码:25~28HTML
  • 对Cu(111)表面吸附的单个苉分子的分子轨道进行成像:一个实验与理论相结合的研究
    周春生,单欢,李斌,赵爱迪
    Chin. J. Chem. Phys: 2017 ,第1期,页码:29~35HTML
  • g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂
    陈少华,王加军,黄静,李群祥
    Chin. J. Chem. Phys: 2017 ,第1期,页码:36~42HTML
  • 异戊二烯解离光电离理论研究
    马乔,黄明强,刘宪云,盖艳波,林晓晓,阳成强,盛六四,单晓斌,张为俊
    Chin. J. Chem. Phys: 2017 ,第1期,页码:43~49HTML
  • 利用高分辨同步辐射衍射研究氨苄青霉素三水合物的电荷密度分布:密度泛函理论和多极模型之间的相关性
    C.Anzline,S.Israel,R.NiranjanaDevi,R.A.J.R.Sheeba,P.RichardRajkumar
    Chin. J. Chem. Phys: 2017 ,第1期,页码:50~62HTML
  • 烯/炔基有机共轭分子双光子吸收特性的理论研究-溶剂效应
    李晶,王传奎,宋玉志
    Chin. J. Chem. Phys: 2017 ,第1期,页码:63~70HTML
  • 基于反应力场的分子动力学方法研究氢在钯表面的分解
    孙月梅,沈祥建,颜晓红
    Chin. J. Chem. Phys: 2017 ,第1期,页码:71~76HTML
  • 辐照导致钨表面的溅射现象的理论研究
    化雪敏,何海燕,丁文艺,丁锐,陈俊凌,潘必才
    Chin. J. Chem. Phys: 2017 ,第1期,页码:77~82HTML
  • 蒙特卡洛方法计算材料表面激发参数
    郑哲,达博,毛世峰,丁泽军
    Chin. J. Chem. Phys: 2017 ,第1期,页码:83~89HTML
  • 氧化石墨负载金催化剂在以O2为氧源的苯甲醇氧化反应中的催化性能:载体效应
    霍羽佳,姚繁繁,马运生
    Chin. J. Chem. Phys: 2017 ,第1期,页码:90~96HTML
  • 窄带隙KNb1-xFexO3-δ的室温铁磁性
    聂丹,张弜,邓文基,陈熹,毛忠泉,唐玲云
    Chin. J. Chem. Phys: 2017 ,第1期,页码:97~102HTML
  • 纯Cr2O3包覆Li4Ti5O12微球的制备及其储锂性能研究
    邹海林,梁鑫,王中会,程盛,项宏发
    Chin. J. Chem. Phys: 2017 ,第1期,页码:103~111HTML
  • 电化学制备钛网负载聚吡咯/石墨烯复合膜及其在超级电容器中的应用
    陈俊豪,冯夏宇,陈武峰,宋雨晴,闫立峰
    Chin. J. Chem. Phys: 2017 ,第1期,页码:112~116HTML
  • 实时观测绿脓杆菌素溶解氢氧化铁
    李嘉虹
    Chin. J. Chem. Phys: 2017 ,第1期,页码:117~122HTML
  • CJCP1703038Directional synthesis of cumene from lignin by catalytic transformation
    李全新
  • CJCP1704063Two step chemical vapor deposition of In2Se3/MoSe2 van der Waals heterostructures
    潘楠
  • CJCP1703049表面桥氧空位对甲醛在二氧化钛表面吸附的影响
    赵瑾
  • 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
    马志博
  • CJCP1703032通过原子层沉积技术沉积的FeOx包裹层可显著提高Pd/C催化剂在甲酸分解反应中的催化活性
    路军岭
  • CJCP1703035A DFT U analysis on stability of low-index facets in hexagonal LaCoO3 perovskite: the effect of Co3 spin states
    ZhenpengHu
  • CJCP1702018用于飞秒时间分辨分子反应动力学研究的千赫兹离子/电子速度成像仪
    wuguorong
  • CJCP1611219Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
    yuzhi
  • CJCP1702013A1Σ state lifetime and predissociation of CuH
    陈旸
  • CJCP1702016Molding photovoltaic performances of BTBPD-PC61BM system via density functional theory calculations
    赵蔡斌
  • CJCP1612230Simultaneous improvement of denitrification and settleability of activated sludge process by pyrolytic biochar
    司马小峰
  • 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
    wqy
  • CJCP1609184粒子在拥挤环境下的亚扩散:示踪粒子与拥挤粒子的尺寸影响
    yiding
  • CJCP1612233Cu2O/Ag复合物的合成及SERS原位分析其可见光催化降解活性
    吴义平
  • CJCP1611208Photodissociation dynamics of carbon dioxide cation via the vibrationally mediated state: A time-sliced velocity-mapped ion imaging study
    茆锐
  • 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
    陈道勇
  • 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
    汪谟贞
  • CJCP1609179Paclitaxel Hydrogelator Delays Microtubule Aggregation
    梁高林
  • CJCP1609178Electron-Assisted Relaxation of Spin Excited States in Cobalt Phthalocyanine Molecules on Au(111) Surface
    李斌
  • CJCP1609177The Influence of PMMA Addition on Resistive Switching Performance of P3HT/P(VDF-TrFE) Blend Films
    朱国栋
  • CJCP1609175TiO2/BiVO4, a heterojuncted microfiber with enhanced photocatalytic performance for methylene blue under visible light irradiation
    马占营
  • CJCP1608153Two Rhodamine-based Turn on Chemosensors with High Sensitivity, Selectivity and Naked-eye Detection for Hg2
    qizhengjian
  • CJCP1607148低温常压下纤维素在其均相水溶液中的降解
    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
    wqy
  • CJCP1612233 Cu2O/Ag复合物的合成及SERS原位分析其可见光催化降解活性
    吴义平
  • CJCP1611219 Accurate theoretical study of LiS radical and its singly charged cation and anion in their ground electronic state
    yuzhi
  • CJCP1702018 用于飞秒时间分辨分子反应动力学研究的千赫兹离子/电子速度成像仪
    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
    茆锐
  • CJCP1611218 Superparticles Formed by Amphiphilic Tadpole-like Single Chain Polymeric Nanoparticles and their Application as an Ultrasonic Responsive Drug Carrier
    陈道勇
  • 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
    汪谟贞
  • CJCP1609184 粒子在拥挤环境下的亚扩散:示踪粒子与拥挤粒子的尺寸影响
    yiding
  • CJCP1609178 Electron-Assisted Relaxation of Spin Excited States in Cobalt Phthalocyanine Molecules on Au(111) Surface
    李斌
  • CJCP1608153 Two Rhodamine-based Turn on Chemosensors with High Sensitivity, Selectivity and Naked-eye Detection for Hg2
    qizhengjian
  • CJCP1609179 Paclitaxel Hydrogelator Delays Microtubule Aggregation
    梁高林
  • CJCP1609175 TiO2/BiVO4, a heterojuncted microfiber with enhanced photocatalytic performance for methylene blue under visible light irradiation
    马占营
  • CJCP1607148 低温常压下纤维素在其均相水溶液中的降解
    闫立峰
  • CJCP1609177 The Influence of PMMA Addition on Resistive Switching Performance of P3HT/P(VDF-TrFE) Blend Films
    朱国栋
  • 150411064 磁力显微镜对相分离锰氧化物薄膜中反铁磁绝缘相融化的成像
    周海彪,侯玉斌,陆轻铀*
  • 150809168 SF6电子动量谱学研究中干涉效应的观测
    赵敏福,单旭*,杨靖,王恩亮,牛珊珊,陈向军
  • 150625136 二维电子光谱仪器研制与指标分析
    岳帅,王专,何小川,朱刚贝,翁羽翔*
  • 150618129 甲醇分子在金红石TiO2(110)和锐钛矿TiO2(001)表面吸附和反应的活性位点
    谭世倞,王兵*
  • 150615124 二阶量子路径的相干控制
    高放,王耀雄,操德文,双丰*
  • 150529111 反应物转动激发对F+H2→HF+H体系反应动力学的影响
    杨天罡,黄龙,谢雨润,汪涛,肖春雷,孙志刚*,戴东旭,陈茂笃*,张东辉,杨学明*
  • 150526108 用激光计数放射性氪原子
    杨国民,涂乐义,程存峰,张向阳,胡水明*
  • 150414070 磷酸钾缓冲溶液与模型细胞膜相互作用的和频光谱
    杨未来,田康振,叶树集*
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    胡乃银,林珂*,周晓国,刘世林*
  • 141222212 甲醇/TiO2(110)界面激发态的表征
    王志强a,郝群庆a,毛新春a,周传耀a*,马志博a,任泽峰b,c,戴东旭a,杨学明a*
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    高志伟,吴昱昆,李俊文,王晓平*
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    冯冉冉,刘安安,刘烁,施骄健,刘怡,任泽峰*
  • 141112196 氧空位对共掺型锐钛矿TiO2能带结构的影响
    孟强强a,王加军b,黄静a,c*,李群祥a*
  • 141009174 高稳定电化学扫描隧道显微镜研制
    夏志刚,王季浩,侯玉斌,陆轻铀*
  • 150312039 氧化石墨烯-卟啉复合材料光限幅性能的理论研究
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    冯立强*,刘航*
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    史钰峰,单旭*,王恩亮,阳弘江,张卫,陈向军
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