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兰州理工大学 [9]

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	AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者: Gao, Bin; Hu, Guanghu; Kuang, Yang; Liu, Xin 收藏 \| 浏览/下载：3/0 \| 提交时间：2023/02/07 Key words density functional theory all-electron calculations total energy minimization orthogonalization-free scalability
	Strong elemental interaction enhances the thermal stability of coherent precipitation strengthened Cu–Ni–Al alloys 期刊论文 Materials Science and Engineering A, 2021, 卷号: 827 作者: Li, Z.M.; Li, X.N.; Yuan, J.H.; Hu, Y.L.; Zheng, Y.H. 收藏 \| 浏览/下载：8/0 \| 提交时间：2022/02/17 Aluminum alloys Binary alloys Calculations Copper alloys Dissolution Free energy Gibbs free energy Grain boundaries Nickel compounds Silicon alloys Thermodynamic stability Work function Coherent precipitation Cu content Discontinuous precipitation Grain-boundaries High-temperature properties Lattice misfits matrix NiAl alloy Re-dissolution Si addition
	Decomposition Mechanism of Lanthanum Phosphate Roasted with Magnesium Chloride 期刊论文 Xiyou Jinshu/Chinese Journal of Rare Metals, 2021, 卷号: 45, 期号: 8, 页码: 980-988 作者: Ma, Shengfeng; Xu, Yanhui; Guo, Wenliang; Wang, Rong; Huang, Jimin 收藏 \| 浏览/下载：24/0 \| 提交时间：2022/02/17 Beryllium compounds Calcination Chemical analysis Chlorine compounds Decomposition Free energy Gibbs free energy Magnesia Monazite Ore roasting Oxide minerals Phosphate minerals Rare earths Scanning electron microscopy Sodium hydroxide Temperature Thermogravimetric analysis Waste treatment X ray diffraction Concentrated sulfuric acids Decomposition mechanism Decomposition process Decomposition products Energy dispersive analysis Environmental pollutions Rare earth extraction Thermodynamic calculations
	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
	Rh2S3/N-Doped Carbon Hybrids as pH-Universal Bifunctional Electrocatalysts for Energy-Saving Hydrogen Evolution 会议论文作者: Zhang, Chaoxiong; Liu, Haoxuan; Liu, Yifan; Liu, Xijun; Mi, Yuying 收藏 \| 浏览/下载：19/0 \| 提交时间：2020/12/18 Alkalinity Anodic oxidation Carbon Catalyst activity Cost effectiveness Electrocatalysts Electrolytes Energy conservation Energy utilization Free energy Hydrazine Hydrogen evolution reaction Oxygen evolution reaction Rhodium compoundsAnodic reactions Bifunctional electrocatalysts Electrolysis systems Free energy change Hydrazine oxidation Hydrogen evolution Hydrogen generations Theoretical calculations
	Rh2S3/N-Doped Carbon Hybrids as pH-Universal Bifunctional Electrocatalysts for Energy-Saving Hydrogen Evolution 期刊论文 Small Methods, 2020, 卷号: 4, 期号: 9 作者: Zhang, Chaoxiong; Liu, Haoxuan; Liu, Yifan; Liu, Xijun; Mi, Yuying 收藏 \| 浏览/下载：12/0 \| 提交时间：2022/02/17 Alkalinity Anodic oxidation Carbon Catalyst activity Cost effectiveness Electrocatalysts Electrolytes Energy conservation Energy utilization Free energy Hydrazine Hydrogen evolution reaction Oxygen evolution reaction Rhodium compounds Anodic reactions Bifunctional electrocatalysts Electrolysis systems Free energy change Hydrazine oxidation Hydrogen evolution Hydrogen generations Theoretical calculations
	Rh2S3/N-Doped Carbon Hybrids as pH-Universal Bifunctional Electrocatalysts for Energy-Saving Hydrogen Evolution 期刊论文 Small Methods, 2020, 卷号: 4, 期号: 9 作者: Zhang, Chaoxiong; Liu, Haoxuan; Liu, Yifan; Liu, Xijun; Mi, Yuying 收藏 \| 浏览/下载：9/0 \| 提交时间：2020/11/14 Alkalinity Anodic oxidation Carbon Catalyst activity Cost effectiveness Electrocatalysts Electrolytes Energy conservation Energy utilization Free energy Hydrazine Hydrogen evolution reaction Oxygen evolution reaction Rhodium compounds Anodic reactions Bifunctional electrocatalysts Electrolysis systems Free energy change Hydrazine oxidation Hydrogen evolution Hydrogen generations Theoretical calculations
	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 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：44/0 \| 提交时间：2019/12/26 Lead-free ceramics Activation energy Phase transitions Impurities First-principles calculations
	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
	Application of the Onsager-Machlup integral in solving dynamic equations in nonequilibrium systems 期刊论文 PHYSICAL REVIEW E, 2019, 卷号: 99, 页码: 063303 作者: Doi, Masao; Zhou, Jiajia; Di, Yana; Xu, Xianmin 收藏 \| 浏览/下载：17/0 \| 提交时间：2019/12/30 Calculations Diffusion coatings Integral equations Kinetic energy Kinetic theory Partial differential equations Variational techniques Approximate solution Diffusion problems Dynamic equations Fourth order partial differential equations Free-boundary problems Kinetic equations Nonequilibrium system Variational principles Kinetics

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