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二氧化铈表面物理化学性质的第一性原理研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  韩仲康
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二氧化铈表面氧缺陷  4f电子  扩散过程  金原子催化  第一性原理分子动力学  
Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface 期刊论文
PHYSICAL REVIEW MATERIALS, 2018, 卷号: 2, 期号: 3, 页码: -
Authors:  Han, ZK;  Yang, YZ;  Zhu, BE;  Ganduglia-Pirovano, MV;  Gao, Y
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Scanning-tunneling-microscopy  Gas Shift Reaction  Co Oxidation  Electronic-structure  Defect Structure  Ceria  Catalysts  Water  Nanoparticles  Gold  
Strain-induced tunable negative differential resistance in triangle graphene spirals 期刊论文
NANOTECHNOLOGY, 2018, 卷号: 29, 期号: 20, 页码: 205202-
Authors:  Tan, J;  Zhang, XM;  Liu, WG;  He, XJ;  Zhao, MW
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Triangle Graphene Spirals  Electron Transport Properties  Negative Differential Resistance  Nano-sensor  
Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface 期刊论文
LANGMUIR, 2018, 卷号: 34, 期号: 1, 页码: 546-552
Authors:  Li, YD;  Gao, Y
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Sensitized Solar-cells  Total-energy Calculations  Augmented-wave Method  Tio2 Surface  Formic-acid  Basis-set  Efficiency  Density  Adsorption  Defects  
Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy 期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2018, 卷号: 115, 期号: 17, 页码: E3888-E3894
Authors:  Yang, DH;  Li, YD;  Liu, XY;  Cao, Y;  Gao, Y;  Shen, YR;  Liu, WT
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Single-crystal Surfaces  Anatase Tio2  Fermi Resonance  In-situ  Photocatalytic Dissociation  Generation Spectroscopy  Aqueous-methanol  Rutile Tio2  Adsorption  Water  
Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array 期刊论文
ACS NANO, 2018, 卷号: 12, 期号: 1, 页码: 768-778
Authors:  Nowakowska, S;  Mazzola, F;  Alberti, MN;  Song, F;  Voigt, T;  Nowakowski, J;  Wackerlin, A;  Wackerlin, C;  Wiss, J;  Schweizer, WB;  Broszio, M;  Polley, C;  Leandersson, M;  Fatayer, S;  Ivas, T;  Baljozovic, M;  Mousavi, SF;  Ahsan, A;  Nijs, T;  Popova, O;  Zhang, J;  Muntwiler, M;  Thilgen, C;  Stohr, M;  Pasti, IA;  Skorodumova, NV;  Diederich, F;  Wells, J;  Jung, TA
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Initio Molecular-dynamics  Total-energy Calculations  Augmented-wave Method  Surface-states  Temperature-dependence  Nanoporous Network  Electronic States  Chiral Networks  Hydrogen-bonds  Metal-surfaces  
石墨烯原位同步辐射表征及应用 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2018
Authors:  朱大明
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同步辐射  石墨烯  原位表征  化学气相沉积  
镍基合金中微结构优化材料抗辐照性能的理论研究 学位论文
: 中国科学院大学(中国科学院上海应用物理研究所), 2017
Authors:  张洵
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密度泛函理论  镍基合金  碳原子  碳化物  碳化物-镍界面  抗辐照性能  
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 7, 页码: 3236-3249
Authors:  Xiong, XG;  Yanai, T
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Electronic-structure Calculations  Quantum-chemistry  Basis-sets  Paw Code  Pseudopotentials  Performance  Potentials  Formalism  Solids  Scheme  
Hydrodeoxygenation of water-insoluble bio-oil to alkanes using a highly dispersed Pd-Mo catalyst 期刊论文
NATURE COMMUNICATIONS, 2017, 卷号: 8, 期号: -, 页码: -
Authors:  Duan, HH;  Dong, JC;  Gu, XR;  Peng, YK;  Chen, WX;  Issariyakul, T;  Myers, WK;  Li, MJ;  Yi, N;  Kilpatrick, AFR;  Wang, Y;  Zheng, XS;  Ji, SF;  Wang, Q;  Feng, JT;  Chen, DL;  Li, YD;  Buffet, JC;  Liu, HC;  Tsang, SCE;  O'Hare, D
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Absorption Fine-structure  Liquid Alkanes  Metal-catalysts  Pyrolysis Oil  Biomass  Conversion  Lignin  State  Acid  Spectroscopy