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大连化学物理研究所 [9]

兰州理工大学 [8]

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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：19/0 \| 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
	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
	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
	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：80/0 \| 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
	Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164 作者: Song, Xiaoyan; Zhang, Tianjie; Zhang, Qiaoli; Yang, Dapeng; Yang, Guang 收藏 \| 浏览/下载：51/0 \| 提交时间：2019/06/20 Dual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface
	Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation 期刊论文 Spectrochimica acta part a-molecular and biomolecular spectroscopy, 2019, 卷号: 210, 页码: 159-164 作者: Yang, Dapeng; Yang, Guang; Jia, Min; Song, Xiaoyan; Zhang, Qiaoli 收藏 \| 浏览/下载：66/0 \| 提交时间：2019/05/08 Dual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface
	Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one 期刊论文 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8 作者: Song, Xiaoyan; Wang, Yusheng; Yang, Guang; Jia, Min; Yang, Dapeng 收藏 \| 浏览/下载：45/0 \| 提交时间：2019/06/20 charge density difference charge redistribution ESIPT intramolecular hydrogen bond
	Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one 期刊论文 Journal of physical organic chemistry, 2019, 卷号: 32, 期号: 3, 页码: 8 作者: Wang, Yusheng; Yang, Guang; Jia, Min; Song, Xiaoyan; Zhang, Qiaoli 收藏 \| 浏览/下载：51/0 \| 提交时间：2019/05/08 Charge density difference Charge redistribution Esipt Intramolecular hydrogen bond

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