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兰州理工大学 [13]

北京大学 [10]

大连化学物理研究所 [9]

大连理工大学 [8]

清华大学 [6]

上海大学 [4]

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	Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material 期刊论文 Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519 作者: Cui, Zhi-Hong; Lu, Xue-Feng; Luo, Jian-Hua; Guo, Xin; Xue, Hong-Tao 收藏 \| 浏览/下载：21/0 \| 提交时间：2022/02/17 Cathodes Computation theory Density functional theory Electronic properties Energy gap Silicate minerals Silicon Stability Charge density difference Computational studies Electrode material Lithium Intercalation N-type semiconductors P type semiconductor Structural stabilities Structure stability
	Segregation in magnetized fluidized bed with Geldart-B magnetizable and nonmagnetizable particles 期刊论文 CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION, 2021, 卷号: 164, 页码: 9 作者: Tao, Jinliang; Hao, Weikang; Zhu, Quanhong 收藏 \| 浏览/下载：11/0 \| 提交时间：2021/08/31 magnetized fluidized bed mixture magnetization-LAST segregation size difference density difference
	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
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	Density difference in pressure-filtrated wet cakes produced from spontaneous gelling slurries 期刊论文 JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2019 作者: Di, Zhengxian; Shimai, Shunzo; Zhao, Jin; Jin, Dongliang; Zhang, Jian 收藏 \| 浏览/下载：130/0 \| 提交时间：2019/12/31 agglomerate density difference pressure filtration slurry wet cake
	First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface 期刊论文 Materials Research Express, 2019, 卷号: 6, 期号: 11 作者: Tian, Ying; Xue, Hongtao; Tang, Fuling; Wang, Lifu; Jiang, Haiyan 收藏 \| 浏览/下载：0/0 \| 提交时间：2020/11/14 Adsorption Charge transfer Electron transport properties Electronic properties Hall mobility Hole mobility Light absorption Optical properties Perovskite Perovskite solar cells Solar power generation Stability Charge density difference Electron transport layers Electronic and optical properties Electronic characteristics First-principles calculation MAPbI3 Optical absorption properties PCBM
	First-principle Study of the Effects of Cu Doped on γ' Phase 期刊论文 Cailiao Daobao/Materials Reports, 2019, 卷号: 33, 期号: 9, 页码: 3085-3088 作者: Li, Yamin; Jiang, Lu; Zhao, Wang; Chen, Yinping 收藏 \| 浏览/下载：8/0 \| 提交时间：2020/11/14 Aluminum Binary alloys Calculations Electronic structure Nickel Nickel compounds Calculation results Density difference First principles First-principle study Formation enthalpy Inconel 718 alloy Orbital hybridization Plane wave methods
	First-principle Study of the Effects of Cu Doped on γ' Phase 期刊论文 Cailiao Daobao/Materials Reports, 2019, 卷号: 33, 期号: 9, 页码: 3085-3088 作者: Li, Yamin; Jiang, Lu; Zhao, Wang; Chen, Yinping 收藏 \| 浏览/下载：1/0 \| 提交时间：2020/11/14 Aluminum Binary alloys Calculations Electronic structure Nickel Nickel compounds Calculation results Density difference First principles First-principle study Formation enthalpy Inconel 718 alloy Orbital hybridization Plane wave methods
	Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents 期刊论文 MOLECULAR PHYSICS, 2019, 页码: 9 作者: Xu, Lei; Zhang, Qiaoli; Zhang, Tianjie; Yang, Dapeng 收藏 \| 浏览/下载：87/0 \| 提交时间：2019/12/02 Intramolecular hydrogen bond ESIPT charge density difference charge redistribution solvent polarity
	A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7 作者: Yang, Dapeng; Song, Xiaoyan; Zhang, Tianjie; Gao, Haiyan 收藏 \| 浏览/下载：55/0 \| 提交时间：2019/12/02 charge density difference dual hydrogen bonds electronic densities infrared vibrational spectra potential energy surfaces

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