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	Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study** 期刊论文 OAI收割 ChemPhysChem, 2021, 卷号: 22, 期号: 10, 页码: 968-974 作者: Liu, Xiaoqing; Li, Xue; Yao, Xiaoqian; Zhao, Weizhen; Liu, Lei \| 收藏 \| 浏览/下载：0/0 \| 提交时间：2023/06/21 Density functional theory - Chemical activation - Solvents - Electronic structure - Hydrogen - Hydrogen bonds - Gibbs free energy - Density of liquids - Molecular structure
	Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor 期刊论文 OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 105, 页码: 107893 作者: Guo,Sheng; Yang,Jing; Lei,Yu; Liu,Bin; Zhang,Wei \| 收藏 \| 浏览/下载：37/0 \| 提交时间：2022/04/02 SARS-CoV-2 COVID-19 Homology modeling Molecular dynamics simulation Binding free energy CORONAVIRUS SPIKE PROTEIN ACTIVATION GROMACS ENTRY
	Comparative study on the pyrolysis kinetics of polyurethane foam from waste refrigerators 期刊论文 OAI收割 WASTE MANAGEMENT & RESEARCH, 2020, 卷号: 38, 期号: 3, 页码: 271-278 作者: Yao, Zhitong; Yu, Shaoqi; Su, Weiping; Wu, Weihong; Tang, Junhong \| 收藏 \| 浏览/下载：22/0 \| 提交时间：2020/10/29 Polyurethane foam electronic waste pyrolysis kinetics model-fitting and -free method distributed activation energy model
	Kinetic study on the slow pyrolysis of nonmetal fraction of waste printed circuit boards (NMF-WPCBs) 期刊论文 OAI收割 WASTE MANAGEMENT & RESEARCH, 2020, 页码: 8 作者: Yao, Zhitong; Xiong, Jingjing; Yu, Shaoqi; Su, Weiping; Wu, Weihong \| 收藏 \| 浏览/下载：28/0 \| 提交时间：2020/10/29 Electronic waste pyrolysis kinetics model-free method distributed activation energy model Criado method
	Understanding of role of Li in high-performance Pb-free Li-doped (Ba0.85Ca0.15)(Ti-0.9 Zr-0.1)O-3 piezoceramics from theory and experiments 期刊论文 OAI收割 MATERIALS CHEMISTRY AND PHYSICS, 2019, 卷号: 231, 页码: 173 作者: Chen, Xiaoming; Zeng, Jiangtao; Kim, Dokyun; Zheng, Liaoying; Lou, Qiwei \| 收藏 \| 浏览/下载：53/0 \| 提交时间：2019/12/26 Lead-free ceramics Activation energy Phase transitions Impurities First-principles calculations
	Origins of Selective C(sp(2))-H Activation Using Transition Metal Complexes with N,N-Bidentate Directing Groups: A Combined Theoretical-Experimental Study 期刊论文 OAI收割 ACS CATALYSIS, 2014, 卷号: 4, 期号: 2, 页码: 649-656 作者: Tang, Hao; Zhou, Bingwei; Huang, Xu-Ri; Wang, Congyang; Yao, Jiannian \| 收藏 \| 浏览/下载：23/0 \| 提交时间：2019/04/09 c(Sp(2))-h Activation Transition Metal Coordination Free Energy Reaction Barrier Density Firnctional Theory n N-bidentate Directing Group
	Influence of antioxidant on the thermal-oxidative degradation behavior and oxidation stability of synthetic ester 期刊论文 OAI收割 Thermochimica Acta, 2014, 卷号: 591, 页码: 16-21 作者: Chao MR(晁绵冉); Li WM(李维民); Wang XB(王晓波); Wang XB(王晓波); Wang XB(王晓波) 收藏 \| 浏览/下载：29/0 \| 提交时间：2014/12/11 Model-free method Kissinger-Akahira-Sunose (KAS) method Activation energy Thermal-oxidative degradation Antioxidant Ester oil
	How significant the charge density of olefins to their epoxidation reactions over M4+-substituted zeolitic catalysts: A DFT investigation 期刊论文 OAI收割 computational and theoretical chemistry, 2013, 卷号: 1017, 页码: 109-116 作者: Wu, Xiaomin; Yang, Gang; Zhou, Lijun; Han, Xiuwen 收藏 \| 浏览/下载：24/0 \| 提交时间：2015/11/09 Active site Activation free energy Charge density Descriptor Density functional calculations
	Studies on Intermolecular Synergistic Antioxidant Activity in Glyceride Tri-ferulate 期刊论文 OAI收割 CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2009, 卷号: 30, 期号: 7, 页码: 1431-1433 作者: Yao Tong-Wei; Du Li-Bo; Yang Yi; Xu Yuan-Chao; Jia Hong-Ying \| 收藏 \| 浏览/下载：29/0 \| 提交时间：2019/04/09 Free Radical Antioxidant Ferulic Acid Activation Energy Synergistic Effect