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清华大学 [11]

厦门大学 [6]

北京大学 [6]

福建物质结构研究所 [4]

山东大学 [4]

兰州理工大学 [3]

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	Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2Cathode Materials 期刊论文 ACS Applied Materials and Interfaces, 2021, 卷号: 13, 期号: 14, 页码: 16939-16951 作者: Wang, Jie; Zhao, Dongni; Cong, Yuanyuan; Zhang, Ningshuang; Wang, Peng 收藏 \| 浏览/下载：11/0 \| 提交时间：2021/06/03 Additives Aluminum compounds Cathodes Chelation Chemical analysis Crosslinking Electrolytes Free energy Gibbs free energy Ionization potential Ligands Lithium-ion batteries Nickel compounds Oxalic acid Quantum chemistry Salts Advanced lithium-ion batteries Electrochemical impedance Electrochemical performance Functional electrolytes Gibbs free energy calculations Polymerization reaction Quantum chemistry calculations Vertical ionization potentials
	Theoretical insights on type I/II photoreactions of potential Zn(II) polypyridyl photosensitizers for two-photon photodynamic therapy 期刊论文 Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2020, 卷号: 242 作者: Yin, Xue; Luo, Li-Long; Li, Hui; Lai, Xiao-Yong; Wang, Xin 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Absorption spectroscopy Ionization potential Luminescence of organic solids Photodynamic therapy Photons Photoreactivity Photosensitizers Ruthenium compounds Two photon processes Photophysical properties TPA cross sections Two-photon absorption cross section Two-photon absorption spectrum Two-photon photodynamic therapies Type-II photoreaction Vertical electron affinities Vertical ionization potentials
	Electronic properties and photofragmentation mechanisms of pyrosulfuryl chloride, ClSO2OSO2Cl 期刊论文 JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2016, 卷号: 324, 页码: 184-191 作者: Moreno Betancourt, Angelica; Bava, Yanina B.; Erben, Mauricio F.; Cavasso Filho, Reinaldo L.; Tong, Shengrui 收藏 \| 浏览/下载：15/0 \| 提交时间：2017/01/23 Ionization potentials Photochemistry Coincidence techniques Radicals Synchrotron
	具有共轭结构单元的有机二硫化物双硫键的结构及其电子性质的理论研究期刊论文 2014 王洁琼; 曹泽星收藏 \| 浏览/下载：3/0 \| 提交时间：2016/05/17 两中心三电子键有机二硫化物电离能电子亲合能密度泛函计算 two-center three-electron bond organic disulfides ionization potentials electron affinities DFT calculations
	Distinct diameter dependence of redox property for armchair, zigzag single-walled, and double-walled carbon nanotubes 期刊论文 Design and Applications of Nanomaterials for Sensors, 2014, 页码: 31-60 作者: Sun W.; Bu Y.; Wang Y. 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/17 Carbon nanotubes Density of states DFT Ionization potentials and electron affinities Redox chemistry
	Structure and properties of Mn4Cl9: An antiferromagnetic binary hyperhalogen 期刊论文 journal of chemical physics, 2013 Li, Yawei; Zhang, Shunhong; Wang, Qian; Jena, Puru 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/10 ELECTRON-BINDING ENERGIES SUPERHALOGEN ANIONS X AB-INITIO PHOTOELECTRON-SPECTROSCOPY IONIZATION-POTENTIALS ALPHA-CALCULATIONS PROPAGATOR THEORY WAVE-FUNCTIONS NEGATIVE-IONS BASIS-SETS
	Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior 期刊论文 journal of chemical physics, 2013 Hou, Gao-Lei; Wu, Miao Miao; Wen, Hui; Sun, Qiang; Wang, Xue-Bin; Zheng, Wei-Jun 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/11 ELECTRON PROPAGATOR CALCULATIONS CRYSTAL-STRUCTURE IONIZATION-POTENTIALS SEMIDIRECT ALGORITHMS BINDING ENERGIES COMPLEX ANIONS X-RAY SUPERHALOGENS AFFINITIES SPARKLE/PM3
	Donor and acceptor levels of organic photovoltaic compounds from first principles 期刊论文 http://dx.doi.org/10.1039/c2cp43491a, 2013 Dabo, Ismaila; Ferretti, Andrea; Park, Cheol-Hwan; Poilvert, Nicolas; Li, Yanli; Cococcioni, Matteo; Marzari, Nicola; 李艳丽收藏 \| 浏览/下载：3/0 \| 提交时间：2015/07/22 DENSITY-FUNCTIONAL THEORY POLYCYCLIC AROMATIC-HYDROCARBONS PHOTOELECTRON-SPECTROSCOPY IONIZATION-POTENTIALS ELECTRON-AFFINITIES GREENS-FUNCTION SOLAR-CELLS GAS-PHASE CLUSTERS SYSTEMS
	A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters 期刊论文 Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 1, 页码: 329-338 Y. F. Li; X. Y. Kuang; A. J. Mao; Y. Li; Y. R. Zhao 收藏 \| 浏览/下载：11/0 \| 提交时间：2013/02/05 Au-Na cluster Density functional theory Geometric configuration Ionization potentials ionization-potentials co oxidation sodium clusters silver photoionization molecules chemistry elements cs
	Sequence-dependent spin-selective tunneling along double-stranded DNA 期刊论文 PHYSICAL REVIEW B, 2012, 卷号: 86, 期号: 11 Guo, AM; Sun, QF 收藏 \| 浏览/下载：23/0 \| 提交时间：2013/09/24 NUCLEIC-ACID BASES IONIZATION-POTENTIALS PHOTOELECTRON-SPECTROSCOPY ELECTRONIC-PROPERTIES CHARGE-TRANSPORT HOLE TRANSFER THYMINE ADENINE GUANINE COLLOQUIUM

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