中国科学院机构知识库网格系统: 检索

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	Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260 作者: Peng Q(彭庆); Yuan XZ(袁晓泽); Zhao S(赵帅); Zhou, Yuwei; Wen, Xiaodong \| 收藏 \| 浏览/下载：15/0 \| 提交时间：2023/07/17 Crystal structure prediction First -principles calculations Mg-Bi-Sb alloy Active learning strategy Unitcell modeling
	Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2022, 卷号: 891 作者: Kostenko, Maxim G.; Li, Jingyu; Zeng, Zhi; Zhang, Yongsheng; Sharf, Sergey V. \| 收藏 \| 浏览/下载：130/0 \| 提交时间：2021/11/15 Hafnium carbide Nonstoichiometry Vacancies Ordering Crystal structure prediction Superstructures Mechanical properties First-principles calculations
	Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance 期刊论文 OAI收割 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 卷号: 60, 期号: 19, 页码: 10791-10797 作者: Li, H (Li, Hao)[ 1,2,3 ]; Min, JM (Min, Jingmei)[ 1 ]; Yang, ZH (Yang, Zhihua)[ 1,2 ]; Wang, ZH (Wang, Zhenhai)[ 3,4 ]; Pan, SL (Pan, Shilie)[ 1,2 ] \| 收藏 \| 浏览/下载：62/0 \| 提交时间：2021/05/06 boron oxides crystal structure prediction deep-ultraviolet nonlinear optical material theoretical calculations van der Waals
	Structural phase transitions and superconductivity of YC2 from first-principles calculations 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 159, 页码: 120 作者: Xue, Junling; Guo, Yongliang; Liu, Changdong; Sun, Xinjun; Qiu, Wujie \| 收藏 \| 浏览/下载：53/0 \| 提交时间：2019/12/26 First-principles calculations Crystal structure prediction High-pressure phase transition Superconductivity
	Chemical optimization towards superior electrocatalysis of Janus 1T-MoSX (X = O, Se, Te) for hydrogen evolution: Small composition tuning makes big difference 期刊论文 OAI收割 ELECTROCHIMICA ACTA, 2019, 卷号: 310, 页码: 153-161 作者: Hao, Yu; Xu, Li-Chun; Yang, Zhi; Liu, Rui-Ping; Li, Xiu-Yan \| 收藏 \| 浏览/下载：39/0 \| 提交时间：2019/12/18 SURFACE WALKING METHOD GENERALIZED GRADIENT APPROXIMATION CARBON-PASTE ELECTRODE VOLTAMMETRIC DETERMINATION ELECTROCHEMICAL SENSOR STRUCTURE PREDICTION KINETIC-PROPERTIES CRYSTAL-STRUCTURE PHASE-TRANSITION EDGE SITES
	Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides 期刊论文 OAI收割 ACTA MATERIALIA, 2018, 卷号: 149, 页码: 274-284 作者: Hu, XB; Niu, HY; Ma, XL; Oganov, AR; Fisher, CAJ \| 收藏 \| 浏览/下载：55/0 \| 提交时间：2018/06/05 Crystal-structure Prediction Total-energy Calculations Nickel-base Superalloys Ni-based Superalloy X-ray Spectroscopy Wave Basis-set Probe Tomography Polycrystalline Superalloy Grain-boundary Resolution
	Comparing NMR and X-ray protein structure: Lindemann-like parameters and NMR disorder 期刊论文 OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2018, 卷号: 36, 期号: 9, 页码: 2331-2341 作者: Sussman, JL; Faraggi, E; Dunker, AK; Kloczkowski, A \| 收藏 \| 浏览/下载：94/0 \| 提交时间：2018/12/27 BACKBONE TORSION ANGLES MAJOR URINARY PROTEIN INTRINSIC DISORDER STRUCTURE PREDICTION SECONDARY STRUCTURE CRYSTAL-STRUCTURE DYNAMICS DIFFRACTION CRYSTALLOGRAPHY RECOGNITION
	Application of Electronic Counting Rules for Ligand-Protected Gold Nanoclusters 期刊论文 OAI收割 ACCOUNTS OF CHEMICAL RESEARCH, 2018, 卷号: 51, 期号: 11, 页码: 2739-2747 作者: Xu, WW; Zeng, XC; Gao, Y \| 收藏 \| 浏览/下载：26/0 \| 提交时间：2019/12/17 STRUCTURAL-CHARACTERIZATION STRUCTURE PREDICTION CRYSTAL-STRUCTURE CLUSTERS METAL NANOPARTICLES EVOLUTION SIZE NANOMOLECULES AU-38
	Unraveling a generic growth pattern in structure evolution of thiolate-protected gold nanoclusters 期刊论文 OAI收割 NANOSCALE, 2016, 卷号: 8, 期号: 14, 页码: 7396—7401 作者: Xu, WW; Li, YD; Gao, Y; Zeng, XC 收藏 \| 浏览/下载：19/0 \| 提交时间：2016/09/12 X-RAY CRYSTALLOGRAPHY THEORETICAL-ANALYSIS CRYSTAL-STRUCTURE OPTICAL-PROPERTIES STRUCTURE PREDICTION MAGIC SIZE NANOPARTICLES CLUSTER AU-25 1ST-PRINCIPLES