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	Defining kerogen maturity from orbital hybridization by machine learning 期刊论文 FUEL, 2022, 卷号: 310, 页码: 10 作者: Ma J(马俊); Kang DL(康东亮); Wang XH(王晓荷); Zhao YP(赵亚溥) 收藏 \| 浏览/下载：49/0 \| 提交时间：2021/11/29 Kerogen maturity Orbital hybridization Machine learning Quantum chemistry
	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
	Optoelectronic properties of diathiafulvalene-functionalized diketopyrrolopyrrole–fullerene molecular dyad 期刊论文 Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2020, 卷号: 242 作者: X.-J., Lu; C.-R., Zhang; J.-J., Gong; W., Wang; Z.-J., Liu 收藏 \| 浏览/下载：2/0 \| 提交时间：2020/11/14 Charge transfer Electronic structure Excited states Fullerenes Interface states Light absorption Molecular orbitals Organic solar cells Diketopyrrolopyrroles Effective electrons Energy differences Excitation properties Interface disorders Optoelectronic properties Quantum chemistry calculations Quasi-degeneration
	Targeted research on the single role of lithium Bis(oxalate)borate in the film-forming process through a novel lithium salt-free electrolyte system 期刊论文 Journal of Power Sources, 2020, 卷号: 471 作者: Li, Shiyou; Yang, Li; Wang, Peng; Li, Zhaojuan; Li, Wenbo 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Lithium compounds Oxalic acid Photoelectron spectroscopy Quantum chemistry Reduction Scanning electron microscopy Solid electrolytes Attenuated total reflectance Electrochemical impedance spectra Film forming mechanism Lithium bis(oxalate)borate Quantum chemical calculations Solid electrolyte interphase film Surface film formations X ray photo-electron diffraction
	Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding 期刊论文 JOURNAL OF MOLECULAR MODELING, 2020, 卷号: 26, 期号: 10, 页码: 12 作者: Zhang, Qihua; Smalley, Adam; Zhu, Zhengdan; Xu, Zhijian; Peng, Cheng 收藏 \| 浏览/下载：52/0 \| 提交时间：2020/12/21 Halogen bonding Fused-ring heteroaromatics Quantum chemistry calculation sigma-hole Electrostatic potential Binding energy
	Learning-Based Quantum Robust Control: Algorithm, Applications, and Experiments 期刊论文 IEEE TRANSACTIONS ON CYBERNETICS, 2020, 卷号: 50, 期号: 8, 页码: 3581-3593 作者: Dong, Daoyi; Xing, Xi; Ma, Hailan; Chen, Chunlin; Liu, Zhixin 收藏 \| 浏览/下载：15/0 \| 提交时间：2020/09/23 Nonhomogeneous media Robust control Quantum computing Task analysis Chemistry Machine learning algorithms Uncertainty Differential evolution femtosecond laser quantum control quantum learning quantum robust control
	Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F 期刊论文 New Journal of Chemistry, 2020, 卷号: 44, 期号: 14, 页码: 5224-5234 作者: Bai, Rui-Rong; Zhang, Cai-Rong; Wu, You-Zhi; Zhang, Mei-Ling; Chen, Yu-Hong 收藏 \| 浏览/下载：15/0 \| 提交时间：2020/11/14 Cell engineering Charge transfer Dipole moment Dissociation Electrons Heterojunctions Molecular orbitals Nanostructured materials Red Shift Charge recombinations Highest occupied molecular orbital Low-lying excited state Lowest unoccupied molecular orbital Organic bulk-heterojunction solar cells Organic photovoltaics Power conversion efficiencies Quantum chemistry calculations
	Molecular dynamics simulation of lateral ultrasonic excitation in atomic-scale friction 期刊论文 Materials Research Express, 2020, 卷号: 7, 期号: 1 作者: Wang, Zining; Duan, Zaoqi; Dong, Yun; Zhang, Yan 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Atoms Computer simulation Friction Molecular physics Nanotribology Potential energy Quantum chemistry Ultrasonic effects Atomic scale frictions Interaction potentials Lateral excitation Molecular dynamics simulations Numerical computations Superlubricity Ultrasonic excitation Ultrasonic vibration
	In Silico Identification of Novel Aromatic Compounds as Potential HIV-1 Entry Inhibitors Mimicking Cellular Receptor CD4 期刊论文 VIRUSES-BASEL, 2019, 卷号: 11, 期号: 8 作者: Kornoushenko, Yuri V.; Tuzikov, Alexander V.; Jiang, Shibo; Andrianov, Alexander M.; Nikolaev, Grigory I. 收藏 \| 浏览/下载：19/0 \| 提交时间：2019/12/05 HIV-1 gp120 protein cellular receptor CD4 CD4-mimetics virtual screening in silico click chemistry molecular docking quantum chemical calculations molecular dynamics simulations binding free energy calculations anti-HIV-1 drugs
	Synthesis of 2-aminofluorene bis-Schiff base and corrosion inhibition performance for carbon steel in HCl 期刊论文 JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 277, 页码: 330-340 作者: Liang, Chuxin; Liu, Zheng; Liang, Qiuqun; Han, Guo-Cheng; Han, Jiaxing 收藏 \| 浏览/下载：4/0 \| 提交时间：2019/12/02 Schiff base Corrosion inhibitors Carbon steel Electrochemical measurement Quantum chemistry study

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