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	Phase-field modeling and electronic structural analysis of flexoelectric effect at 180° domain walls in ferroelectric PbTiO3 期刊论文 Journal of Applied Physics, 2017, 卷号: 122, 期号: 22 作者: Wang, Yu-Jia; Li, Jiangyu; Zhu, Yin-Lian; Ma, Xiu-Liang 收藏 \| 浏览/下载：14/0 \| 提交时间：2020/11/14 Calculations Electric fields Ferroelectric materials Ferroelectricity Lead titanate Polarization Structural analysis Titanium compounds Electronic charge density Electronic mechanisms First-principles calculation Flexoelectric effects Nano scale Phase field models Phase-field simulation Spontaneous polarizations
	Corroborating study on the absolute configurations of trigochinins A-C 期刊论文 TETRAHEDRON LETTERS, 2017, 卷号: 58, 期号: 50, 页码: 4728-4730 作者: Fan, Yao-Yue; Chen, Shi-Xin; Liu, Qun-Fang; Gan, Li-She; Yue, Jian-Min 收藏 \| 浏览/下载：45/0 \| 提交时间：2019/01/08 X-ray crystallography Electronic Circular Dichroism (ECD) Absolute configuration Quantum chemical calculation
	Li-decorated β12-borophene as potential candidates for hydrogen storage: A first-principle study 期刊论文 Materials, 2017, 卷号: 10, 期号: 12 作者: Liu, Tingting; Chen, Yuhong; Wang, Haifeng; Zhang, Meiling; Yuan, Lihua 收藏 \| 浏览/下载：3/0 \| 提交时间：2020/11/14 Calculations Density functional theory Electronic structure Molecules Adsorption energies Adsorption site First-principle study First-principles calculation Hydrogen storage capacities Hydrogen storage properties Numerical calculation Storage performance
	The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods 期刊论文 ELSEVIER SCIENCE SA, 2017, 卷号: 726, 页码: 173-178 作者: Ma, Huannan; Mi, Guofa; Cheng, Xiyue; Liu, Chen; Li, Dianzhong 收藏 \| 浏览/下载：220/0 \| 提交时间：2018/01/10 Layered Rare Earth Borocarbide Electronic Structure Ideal Strength First-principle Calculations
	A DFT/TDDFT Investigation of Excited State Dynamical Mechanism of (E)-1-((2,2-Diphenylhydrazono)methyl)naphthalen-2-ol 期刊论文 JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2017, 卷号: 64, 期号: 12, 页码: 1385-1391 作者: Yang, Dapeng; Wu, Jingyuan; Jia, Min; Song, Xiaoyan 收藏 \| 浏览/下载：16/0 \| 提交时间：2019/06/20 Electronic Spectra Frontier Molecular Orbitals Excited-state Intramolecular Proton Transfer Potential Energy Surface
	Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system 期刊论文 JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2017, 卷号: 16, 期号: 8 作者: Lv, Jian; Yang, Dapeng 收藏 \| 浏览/下载：20/0 \| 提交时间：2019/06/20 Hydrogen Bond Esipt Electronic Spectra Potential Energy Curve
	Quantifying the potential export flows of used electronic products in Macau: a case study of PCs 期刊论文 ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH, 2017, 卷号: 24, 期号: 36, 页码: 28197-28204 作者: Yu, Danfeng; Song, Qingbin; Wang, Zhishi; Li, Jinhui; Duan, Huabo 收藏 \| 浏览/下载：20/0 \| 提交时间：2019/04/09 Used Electronic Products E-waste Export Flows Personal Computers Macau
	Electronic structures of 1-ml c-84/ag(111): energy level alignment and work function variation 期刊论文 Surface science, 2017, 卷号: 666, 页码: 23-27 作者: Wang, Peng; Zhao, Li-Li; Zhang, Jin-Juan; Li, Wen-Jie; Liu, Wei-Hui 收藏 \| 浏览/下载：42/0 \| 提交时间：2019/04/23 Photoelectron spectroscopy Electronic structure Work function Fullerene c84
	A first-principles study of gas molecule adsorption on borophene 期刊论文 AIP ADVANCES, 2017, 卷号: 7, 期号: 12 作者: Liu, Tingting; Chen, Yuhong; Zhang, Meiling; Yuan, Lihua; Zhang, Cairong 收藏 \| 浏览/下载：7/0 \| 提交时间：2019/11/15 Adsorption Ammonia Calculations Chemisorption Electronic properties Gases Molecules Nitrogen oxides Adsorption energies Anisotropic structure Electrical conductivity Electron acceptor First-principles study Gas molecule adsorption Research interests Two-dimensional materials
	Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations 期刊论文 Journal of Materials Science, 2017, 卷号: 52, 期号: 24, 页码: 13841-13851 作者: Si, Fengjuan; Hu, Wei; Tang, Fuling; Cheng, Yuwen; Xue, Hongtao 收藏 \| 浏览/下载：31/0 \| 提交时间：2022/02/17 Binding energy Calculations Charge transfer Electronic properties II-VI semiconductors Lattice mismatch Optical properties Oxide minerals Semiconductor quantum wells Zinc oxide Zinc sulfide Atomic charge Charge density difference Electronic and optical properties First-principles calculation Optical and electronic properties Orbitals Wurtzite zno

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