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调控纳米碳材料催化剂催化性能的理论研究 会议论文
, 中国北京, 2014
Authors:  李波;  苏党生
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杂化  Fukui Function  Lewis酸碱性  氧官能团  氧化脱氢反应  
The Nucleophilicity of the Oxygen Functional Groups on Carbon Materials: A DFT Analysis 期刊论文
Chemistry-a European Journal, 2014, 卷号: 20, 期号: 26, 页码: 7890-7894
Authors:  B. Li;  D. S. Su
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Fukui Function  Nanocarbon Catalysts  Nucleophilicity  Oxygen Functional  Group  Oxidative Dehydrogenation  Heterogeneous Catalysis  Reactivity  Descriptors  Selective Oxidation  Oxide Catalysts  Fukui Functions  Acid-base  Gas-phase  N-butane  Nanotubes  
Semiconducting states and transport in metallic armchair-edged graphene nanoribbons 期刊论文
Journal of Physics-Condensed Matter, 2011, 卷号: 23, 期号: 31
Authors:  X. W. Chen;  H. Y. Wang;  H. Q. Wan;  K. H. Song;  G. H. Zhou
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Dirac Fermions  Graphite  
Understanding corrosion inhibition mechanisms-experimental and theoretical approach 期刊论文
Rsc Advances, 2011, 卷号: 1, 期号: 5, 页码: 866-873
Authors:  E. E. Oguzie;  Y. Li;  S. G. Wang;  F. H. Wang
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Universal Force-field  Mild-steel Corrosion  Molecular-structure  Organic-compounds  Sulfuric-acid  Carbon-steel  Simulation  Copper  Iron  Dft  
Explanation of the Optical Spectra and Spin-Hamiltonian Parameters for Nickel(II) in Cadmium Bromide Crystal 期刊论文
Acta Physica Polonica A, 2011, 卷号: 120, 期号: 3, 页码: 497-500
Authors:  J. T. Gong;  L. J. Wang;  W. L. Feng;  X. Z. Yang;  F. Zhang
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Electron-paramagnetic-resonance  Atomic Screening Constants  Scf  Functions  Ni2++  Ion  Epr  Chloride  Mn2++  
Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4) 期刊论文
International Journal of Quantum Chemistry, 2011, 卷号: 111, 期号: 15, 页码: 4433-4442
Authors:  P. Lu;  X. Y. Kuang;  H. F. Li;  H. Q. Wang
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Barrier Height  Electronic Structure Method  Direct Classical Trajectory  Calculation  Mp2/cc-pvdz  Bomd  Initio Classical Trajectories  Abstraction Reaction Dynamics  Potential-energy Surfaces  Hessian-based Integrators  Born-oppenheimer  Surface  Photodissociation  Acetaldehyde  Excitation  Hydrogen  
Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution 期刊论文
Electrochimica Acta, 2011, 卷号: 58, 页码: 427-436
Authors:  L. J. Feng;  H. Y. Yang;  F. H. Wang
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Carbon Steel  Corrosion Inhibitor  Saturated Ca(Oh)(2) Solution  Quantum  Chemical Calculation  Molecular Dynamic Simulation  Electrochemical Impedance Spectroscopy  Self-assembled Monolayers  Mild-steel  Alkaline-solutions  Reinforcing Steel  Copper Corrosion  Concrete Structures  Cathodic Reactions  Hydrochloric-acid  Pitting  Corrosion  
Thermodynamic properties of the mixed spin-1/2 and spin-1 Ising chain with both longitudinal and transverse single- ion anisotropies 期刊论文
Journal of Magnetism and Magnetic Materials, 2010, 卷号: 322, 期号: 21, 页码: 3502-3507
Authors:  H. N. Wu;  G. Z. Wei;  P. Zhang;  G. Y. Yi;  W. J. Gong
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Mixed Spinisingchain  Single  Ion Anisotropy  Thermodynamics  Low-temperature Properties  Matrix Renormalization-group  Magnetic-properties  Alternating Spins  Ferrimagnetic Chain  Systems  Field  States  S=1/2  
Mechanics of superelasticity in Ti-30Nb-(8-10)Ta-5Zr alloy 期刊论文
Acta Materialia, 2010, 卷号: 58, 期号: 10, 页码: 3557-3567
Authors:  E. G. Obbard;  Y. L. Hao;  T. Akahori;  R. J. Talling;  M. Niinomi;  D. Dye;  R. Yang
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Martensitic Phase Transformation  Shape Memory Alloys  Synchrotron  Radiation  Titanium Alloys  X-ray Diffraction  Shape-memory Alloys  Tensile Deformation-behavior  Crystal  Elastic-constants  Titanium-alloy  Martensitic-transformation  Biomedical Applications  Single-crystals  Gum Metal  Ti  Niti  
Investigations on Pr(1.6)Sr(0.4)NiO(4)-YSZ-Ag composite cathode for solid oxide fuel cells 期刊论文
Journal of Physics and Chemistry of Solids, 2010, 卷号: 71, 期号: 3, 页码: 230-234
Authors:  X. Q. Huang;  T. T. Li;  Z. Lu;  Z. Wang;  B. Wei;  W. H. Su
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Ceramics  Oxides  Electrochemical Properties  Electrical-conductivity  Oxygen Nonstoichiometry  Mixed Conductivity  High-temperature  Ysz Films  It-sofcs  Electrolytes  Pr  Ni  Sm