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兰州理工大学 [13]

厦门大学 [8]

大连理工大学 [5]

山东大学 [3]

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	First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane 期刊论文 Chemical Physics Letters, 2022, 卷号: 790 作者: Zhao, Qiuyu; Chen, Yuhong; Xu, Wenhui; Ju, Jiaming; Zhao, Yingjie 收藏 \| 浏览/下载：17/0 \| 提交时间：2022/04/21 Adsorption Density functional theory Hydrogen storage Titanium compounds Adsorption capacities Adsorption properties CH 4 Density-functional-theory First principles First-principle study Graphdiyne Methane and hydrogen mixed storage Negative charge Ti-decorated
	First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface 期刊论文 JOURNAL OF ELECTRONIC MATERIALS, 2021, 卷号: 50, 期号: 4, 页码: - 作者: Hu, Wei; An, Junpeng; Si, Fengjuan; Xue, Hongtao; Tang, Fuling 收藏 \| 浏览/下载：7/0 \| 提交时间：2021/03/12 Binding energy Bromine compounds Calculations Chemical bonds Density functional theory Electronic properties Lattice mismatch Lattice theory Lead compounds Perovskite Perovskite solar cells Semiconductor quantum wells Doping modification First-principles calculation First-principles study Heterogeneous interfaces Interface control Interface orientation Microscopic properties Theoretical research
	Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study 期刊论文 Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者: Li, Yamin; Chen, Yinping; Liu, Hongjun 收藏 \| 浏览/下载：17/0 \| 提交时间：2020/12/18 Atoms Charge transfer Chemical bonds Density functional theory Electronic density of states Electrons Fermi level Heat treatment Nickel compounds Stability Bonding characteristics Bonding electrons Density difference First-principles density functional theory First-principles study Formation enthalpy Orbital hybridization Plane-wave pseudopotential method
	The formation of PBDFs from the ortho-disubstituted phenol precursors: A comprehensive theoretical study on the PBDD/Fs formation from 2,4,6-tribromophenol 期刊论文 SCIENCE OF THE TOTAL ENVIRONMENT, 2020, 卷号: 713, 页码: 1-6 作者: Chang, Jiamin 收藏 \| 浏览/下载：37/0 \| 提交时间：2021/09/14 PBDD/TS Formation mechanism Ortho-disubstituted phenol precursor Density functional theory study
	Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study 期刊论文 Chemical Physics Letters, 2020, 卷号: 739 作者: Liu, Xiaocong; Chen, Yuhong; Zhang, Meiling; Zhang, Cairong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Calculations Density functional theory Formaldehyde Adsorption energies Adsorption properties Double sided First-principles density functional theory First-principles study HCHO Stable structures Storage capacity
	Synthesis and PTP1B/TCPTP Inhibitory Activity Evaluation of Novel 2,5-Disubstituted-1,3,4-thiadiazolamide Derivatives Containing Carbazole/Benzimidazole Moity 期刊论文 CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2019, 卷号: 39, 期号: 9, 页码: 2599-2608 作者: Li Yingjun; Zhao Yue; Jin Kun; Gao Lixin; Sheng Li 收藏 \| 浏览/下载：34/0 \| 提交时间：2020/07/01 1,3,4-thiadiazolamide carbazole benzimidazole synthesis PTP1B inhibitor molecular docking density functional theory (DFT) study
	Point defects in group III nitrides: A comparative first-principles study 期刊论文 JOURNAL OF APPLIED PHYSICS, 2019, 卷号: 125 作者: Gao, Yinlu; Sun, Dan; Jiang, Xue; Zhao, Jijun 收藏 \| 浏览/下载：81/0 \| 提交时间：2019/12/02 Aluminum nitride Binary alloys Calculations Density functional theory Energy gap Gallium nitride III-V semiconductors Nitrides Point defects Semiconductor devices Semiconductor doping Time varying systems, Defect configurations Diffusion properties Donor and acceptor First-principles study Migration barriers Native point defects Self-compensation effects Wide-bandgap semiconductor devices, Wide band gap semiconductors
	Theoretical Studies on the Fluorescence Enhancement of Benzaldehydes by Intermolecular Hydrogen Bonding 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 卷号: 123, 页码: 884-890 作者: Su, Yan; Li, Keyao; Yu, Xueke 收藏 \| 浏览/下载：32/0 \| 提交时间：2019/12/02 Aldehydes Chlorine compounds Density functional theory Energy gap Excited states Fluorescence Methanol Quenching, Fluorescence enhancement Fluorescence quenching mechanism Hydroxy groups Intermolecular hydrogen bonding Non-radiative transitions Proximity effects Theoretical study Time dependent, Hydrogen bonds
	Synthesis and PTP1B/TCPTP Inhibitory Activity Evaluation of Novel 2,5-Disubstituted-1,3,4-thiadiazolamide Derivatives Containing Carbazole/Benzimidazole Moity 期刊论文 CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2019, 卷号: 39, 页码: 2599-2608 作者: Li Yingjun; Zhao Yue; Jin Kun; Gao Lixin; Sheng Li 收藏 \| 浏览/下载：34/0 \| 提交时间：2019/12/02 1,3,4-thiadiazolamide carbazole benzimidazole synthesis PTP1B inhibitor molecular docking density functional theory (DFT) study
	First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys 期刊论文 PHYSICAL REVIEW MATERIALS, 2019, 卷号: 3 作者: Li, Xiaojie; Schonecker, Stephan; Li, Xiaoqing; Hao, Shengzhi; Zhao, Jijun 收藏 \| 浏览/下载：17/0 \| 提交时间：2019/12/02 Binary alloys Density functional theory Electronic structure Iron alloys Magnetic moments Surface segregation, Body-centered cubic First-principles study Homogeneous concentration Magnetic contribution Segregation energies Surface electronic structures Surface magnetic moments Surface termination, Chromium alloys

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