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大连理工大学 [209]

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期刊论文 [205]

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限定条件	专题：大连理工大学第一署名单位第一作者单位通讯作者单位

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	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
	Development of Prediction Models on Base-Catalyzed Hydrolysis Kinetics of Phthalate Esters with Density Functional Theory Calculation 期刊论文 ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2019, 卷号: 53, 页码: 5828-5837 作者: Xu, Tong; Chen, Jingwen; Wang, Zhongyu; Tang, Weihao; Xia, Deming 收藏 \| 浏览/下载：18/0 \| 提交时间：2019/12/02 Catalysis Esters Forecasting Hydrolysis Kinetics Rate constants, Base-catalyzed hydrolysis Density functional theory methods Environmental persistences Experimental determination High production volumes Quantitative structure activity relationship Rate determining step Second-order rate constants, Density functional theory, article catalysis density functional theory half life time hydrolysis kinetics prediction quantitative structure activity relation rate constant
	Ultralow-intensity NIR light triggered on-demand drug release by employing highly emissive UCNP and photocleavable linker with low bond dissociation energy 期刊论文 INTERNATIONAL JOURNAL OF NANOMEDICINE, 2019, 卷号: 14, 页码: 4017-4028 作者: Shi, Junhui; Zhao, Zhengyan; Liu, Zongjun; Wu, Ruozheng; Wang, You 收藏 \| 浏览/下载：16/0 \| 提交时间：2019/12/02 drug release ultralow intensity density functional theory near infrared light upconversion nanoparticles
	One-Pot Synthesis of Diblock Polyesters by Catalytic Terpolymerization of Lactide, Epoxides, and Anhydrides 期刊论文 MACROMOLECULES, 2019, 卷号: 52, 页码: 3462-3470 作者: Zhou, Yanchuan; Hu, Chenyang; Zhang, Tianhui; Xu, Xiaowei; Duan, Ranlong 收藏 \| 浏览/下载：22/0 \| 提交时间：2019/12/02 Block copolymers Copolymerization Density functional theory Homopolymerization Polyesters Terpolymerization, Binary catalysts Diblocks Epichlorohydrin Lactides One-pot synthesis Phthalic anhydrides Ring opening copolymerization Synthetic strategies, Ring opening polymerization
	Surface Reconstruction, Oxidation Mechanism, and Stability of Cd3As2 期刊论文 ADVANCED FUNCTIONAL MATERIALS, 2019, 卷号: 29 作者: Gao, Junfeng; Cupolillo, Anna; Nappini, Silvia; Bondino, Federico; Edla, Raju 收藏 \| 浏览/下载：10/0 \| 提交时间：2019/12/02 density functional theory Dirac semimetals high-resolution electron energy loss spectroscopy surface science X-ray photoelectron spectroscopy
	Evolution of atomic structures of Sn-N, and Sn-N(-), and SnNCl- clusters (N=4-20): Insight from ab initio calculations 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 页码: 174304 作者: Wu, Di; Du, Qiuying; Wu, Xue; Shi, Ruili; Sai, Linwei 收藏 \| 浏览/下载：34/0 \| 提交时间：2019/12/02 Atoms Binding energy Calculations Chlorine Chlorine compounds Density functional theory Electronic properties Genetic algorithms Ionization potential Isomers Photoelectron spectroscopy Photoelectrons Photons Tin compounds, Ab initio calculations Detachment energy Energy isomers Equilibrium structures Low energy structures Photoelectron spectrum Structural frameworks Vertical detachment energies, Nitrogen compounds
	STM and DFT studies of CO2 adsorption on ONE-Cu(100) surface 期刊论文 SURFACE SCIENCE, 2019, 卷号: 679, 页码: 50-55 作者: Tjung, Steven J.; Zhang, Qiang; Repicky, Jacob J.; Yuk, Simuck F.; Nie, Xiaowa 收藏 \| 浏览/下载：8/0 \| 提交时间：2019/12/02 Adsorption Carbon dioxide Density functional theory Diffusion barriers Molecules Scanning tunneling microscopy, Adsorption energies Adsorption site Density of state Imaging conditions Molecular state Tunneling spectroscopy Vibrational modes Weak adsorption, Copper compounds
	Origin of Pd-Cu bimetallic effect for synergetic promotion of methanol formation from CO2 hydrogenation 期刊论文 JOURNAL OF CATALYSIS, 2019, 卷号: 369, 页码: 21-32 作者: Jiang, Xiao; Nie, Xiaowa; Wang, Xiaoxing; Wang, Haozhi; Koizumi, Naoto 收藏 \| 浏览/下载：5/0 \| 提交时间：2019/12/02 CO2 hydrogenation Methanol Pd-Cu bimetallic catalyst Pd-Cu alloy formation Adsorption property Surface species Density functional theory
	Comparative computational study of CO2 dissociation and hydrogenation over Fe-M (M = Pd, Ni, Co) bimetallic catalysts: The effect of surface metal content 期刊论文 JOURNAL OF CO2 UTILIZATION, 2019, 卷号: 29, 页码: 179-195 作者: Nie, Xiaowa; Wang, Haozhi; Liang, Zhiming; Yu, Zhenzi; Zhang, Jiajin 收藏 \| 浏览/下载：6/0 \| 提交时间：2019/12/02 CO2 Adsorption Hydrogenation Bimetallic catalyst Density functional theory
	Functionalized nitrogen-doped carbon dot-modified yolk-shell ZnFe2O4 nanospheres with highly efficient light harvesting and superior catalytic activity 期刊论文 NANOSCALE, 2019, 卷号: 11, 页码: 3877-3887 作者: Li, Jianan; Li, Xinyong; Zeng, Libin; Fan, Shiying; Zhang, Mingmei 收藏 \| 浏览/下载：135/0 \| 提交时间：2019/12/02 Carbon Catalyst activity Charge transfer Crystal structure Density functional theory Doping (additives) Electron spin resonance spectroscopy Energy utilization Fog Fourier transform infrared spectroscopy Health risks Iron compounds Light scattering Nitrogen Optical properties Paramagnetic resonance Photocatalysis Photocatalytic activity Shells (structures) Volatile organic compounds, Composite photocatalysts Electron paramagnetic resonances (EPR) High photocatalytic activities Mild operation conditions Photocatalytic performance Photogenerated carriers Photogenerated electrons Reactive oxygen species, Zinc compounds

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