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大连理工大学 [2]

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	DFT Study of Pyrolysis Gasoline Hydrogenation on Pd(100), Pd(110) and Pd(111) Surfaces 期刊论文 Catalysis Letters, 2019, 卷号: 149, 期号: 8, 页码: 2226-2233 作者: Ma, Haowen; Yang, Yang; Feng, Huixia; Cheng, Daojian 收藏 \| 浏览/下载：4/0 \| 提交时间：2022/02/17 Activation energy Blending Density functional theory Diffusion barriers Hydrogenation Pyrolysis Reaction intermediates Styrene Activation barriers Adsorption energies Catalytic hydrogenation Intermediate product Preparation technique Pyrolysis gasoline Rate-limiting steps Styrene hydrogenation
	Investigating the Mechanism of L-Valine in Improving the Stability of Gabapentin Combining Chemical Analysis Experiments with Computational Pharmacy 期刊论文 AAPS PHARMSCITECH, 2019, 卷号: 20, 期号: 3 作者: Yang, Li; Luo, Qiong; Luan, Hansen; Zhu, Zhuangzhi; Wang, Jiaxin 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/12/05 Stability Computational pharmacy Hydrogen bond Reaction barriers Polymorphic drugs Amino acid
	Theoretical Mechanistic Studies on Redox-Switchable Polymerization of Trimethylene Carbonate Catalyzed by an Indium Complex Bearing a Ferrocene-Based Ligand 期刊论文 ORGANOMETALLICS, 2018, 卷号: 37, 页码: 4599-4607 作者: Xu, Xiaowei; Luo, Gen; Mehmood, Andleeb; Zhao, Yanan; Zhou, Guangli 收藏 \| 浏览/下载：6/0 \| 提交时间：2019/12/02 Catalysis Computation theory Density functional theory Indium compounds Iron compounds Ligands Nitrogen compounds Organometallics Oxidation, Computational results Energy decomposition Higher-energy barriers Migratory insertion Polymerization reaction Rate determining step Theoretical mechanistic studies Trimethylene carbonate, Ring opening polymerization
	Ab Intio Calculations on Reaction Process of Piperazine Absorbing CO2 会议论文作者: Zhang, Tingting; Yu, Yunsong; Wang, Guoxiong; Zhang, Zaoxiao 收藏 \| 浏览/下载：6/0 \| 提交时间：2019/11/26 DFT Energy barriers Reaction mechanism CO2 absorption Piperazine
	Facet Dependence of CO2 Reduction Paths on Cu Electrodes 期刊论文 ACS CATALYSIS, 2016, 卷号: 6, 页码: 219-229 作者: Luo, Wenjia; Nie, Xiaowa; Janik, Michael J.; Asthagiri, Aravind 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/09 CO2 reduction Cu electrodes Cu facet Cu(100) density functional theory reaction paths kinetic barriers
	Augmented reality m-learning to enhance nursing skills acquisition in the clinical skills laboratory 期刊论文 Interactive Technology and Smart Education, 2015, 卷号: Vol.12 No.4 作者: BrianWilson; CathrynJackson; BernieGarrett 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/12/30 Electronic Learning Physical Environment Simulated Environment Synthesis Information Technology Computer Simulation Nursing Students Nursing Education Skill Development Laboratories Experiential Learning Action Research Pilot Projects Technology Uses in Education Undergraduate Students Surveys Focus Groups Student Attitudes Reaction Time Handheld Devices Barriers Educational Benefits Medical Education Professional Education Best Practices Instructional Design Multimedia Materials Likert Scales
	跨玻尔速度能区Xe~(23+)离子与Ne原子碰撞中的电子过程期刊论文原子能科学技术, 2014, 卷号: 48, 期号: 12, 页码: 2177-2181 作者: 丁宝卫; 于得洋; 卢荣春; 邵曹杰; 阮芳芳收藏 \| 浏览/下载：6/0 \| 提交时间：2016/07/18 高电荷态离子跨玻尔速度电子转移电离 Classical over barriers Coincidence techniques Electron loss Electron process Highly charged ions Multi-electron Reaction channels Time of flight
	Reaction mechanism of atomic layer deposition of Al on the Si(100) surface: A density functional theory study 期刊论文 Advanced Materials Research, 2014, 卷号: 941-944, 页码: 1283-1287 作者: Dong, Mao Jin; Fang, Ran; Xiong, Yu Qing; Wang, Duo Shu; Wang, Ji Zhou 收藏 \| 浏览/下载：5/0 \| 提交时间：2016/10/20 Activation barriers Adsorption energies Chemical adsorption Density functional theory studies Endothermic reactions Process mechanisms Reaction mechanism Trimethyl aluminums
	Mechanistic twist of the [8+2] cycloadditions of dienylisobenzofurans and dimethyl acetylenedicarboxylate: Stepwise [8+2] versus [4+2]/[1,5]-vinyl shift mechanisms revealed through a theoretical and experimental study 期刊论文 journal of the american chemical society, 2007 Chen, Yuanyuan; Ye, Siyu; Jiao, Lei; Liang, Yong; Sinha-Mahapatra, Dilip K.; Herndon, James W.; Yu, Zhi-Xiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2015/11/11 DIELS-ALDER REACTION DENSITY-FUNCTIONAL THEORY ELECTRON-RICH HEPTAFULVENES INVERSE RING POLARIZATION UNRESTRICTED HARTREE-FOCK AB-INITIO THERMAL REARRANGEMENTS PERICYCLIC-REACTIONS COPE REARRANGEMENTS ACTIVATION BARRIERS
	Gas-phase non-identity S(N)2 reactions at neutral nitrogen: a hybrid DFT study 期刊论文 INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2003, 卷号: 229, 期号: 3, 页码: 199-208 Yang, J; Ren, Y; Zhu, HJ; Chu, SY 收藏 \| 浏览/下载：18/0 \| 提交时间：2012/10/12 S(N)2 at neutral nitrogen hybrid DFT method reaction mechanism nucleophilicity TRANSITION-STATE GEOMETRIES NUCLEOPHILIC-SUBSTITUTION METHYL HALIDES SN2 REACTIONS ANIONS DISPLACEMENT BARRIERS

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