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	First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文 OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70 作者: Lai, Junwen; Li, Jiangxu; Liu, Peitao; Sun, Yan; Chen, Xing-Qiu \| 收藏 \| 浏览/下载：21/0 \| 提交时间：2024/01/08 First-principles calculations Density functional theory Electronic structure Superconductivity Flat bands Strongly correlated electrons
	Accelerating CO2 reduction on novel double perovskite oxide with sulfur, carbon incorporation: Synergistic electronic and chemical engineering 期刊论文 OAI收割 CHEMICAL ENGINEERING JOURNAL, 2022, 卷号: 446, 页码: 11 作者: Raziq, Fazal; Khan, Khakemin; Ali, Sajjad; Ali, Sharafat; Xu, Hu \| 收藏 \| 浏览/下载：48/0 \| 提交时间：2022/07/14 CO 2 conversion Chemical engineering Electronic engineering Novel double perovskite Density functional theory
	Scalable Intra Coding Optimization for Video Coding 期刊论文 OAI收割 IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS FOR VIDEO TECHNOLOGY, 2022, 卷号: 32, 期号: 10, 页码: 7092-7106 作者: Zhang, Jiaqi; Wang, Meng; Jia, Chuanmin; Wang, Shanshe; Ma, Siwei \| 收藏 \| 浏览/下载：15/0 \| 提交时间：2023/07/12 Encoding Complexity theory Optimization Standards Transforms Electronic mail Urban areas AVS3 block partition inherited information intra coding optimization
	Electron emission mechanism of scandium-tungsten cathodes 期刊论文 OAI收割 INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5 作者: Cheng, Yin; Sun, Yuan; Zhou, Yizhou; Wang, Shiyang; Meng, Jie \| 收藏 \| 浏览/下载：42/0 \| 提交时间：2022/07/14 Thermoelectric materials Crystal structure Electronic structure Density functional theory First-principle calculations
	A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文 OAI收割 JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17 作者: Dai, Xiaoying; Liu, Zhuang; Zhang, Xin; Zhou, Aihui \| 收藏 \| 浏览/下载：34/0 \| 提交时间：2022/04/02 Density functional theory Electronic structure calculations Kohn-Sham energy functional minimization problem Parallel orbital-updating Optimization method
	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
	Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds 期刊论文 OAI收割 WATER RESEARCH, 2020, 卷号: 185, 页码: 1-12 作者: Chen, Bingya; Zhang, Chenyang; Zhao, Yanmei; Wang, Dongsheng; Korshin, Gregory, V \| 收藏 \| 浏览/下载：27/0 \| 提交时间：2021/09/14 Chlorination Differential absorbance spectra Disinfection byproducts Electronic transition Natural organic matter Frontier molecular orbital theory
	Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States 期刊论文 OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 23, 页码: 4712-4719 作者: Xiong, XG; Liu, HT \| 收藏 \| 浏览/下载：46/0 \| 提交时间：2021/09/06 CORRELATED MOLECULAR CALCULATIONS ORDER REGULAR APPROXIMATION NATURAL RESONANCE THEORY GAUSSIAN-BASIS SETS GOLD CHEMISTRY VALENCE INDEXES ELECTRONIC-STRUCTURE STATISTICAL AVERAGE PERTURBATION-THEORY BOND ORDER
	Electronic interaction between single Pt atom and vacancies on boron nitride nanosheets and its influence on the catalytic performance in the direct dehydrogenation of propane 期刊论文 OAI收割 CHINESE JOURNAL OF CATALYSIS, 2019, 卷号: 40, 期号: 6, 页码: 819-825 作者: Sun, Xiaoying; Liu, Meijun; Huang, Yaoyao; Li, Bo; Zhao, Zhen \| 收藏 \| 浏览/下载：17/0 \| 提交时间：2021/02/02 Propane Direct dehydrogenation Platinum Boron nitride Single atom catalysis Density functional theory Electronic metel-support interaction