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金属研究所 [27]
北京大学 [14]
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大连化学物理研究所 [10]
合肥物质科学研究院 [10]
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期刊论文 [199]
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Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx
期刊论文
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:11/0
  |  
提交时间:2023/07/17
Crystal structure prediction
First -principles calculations
Mg-Bi-Sb alloy
Active learning strategy
Unitcell modeling
Identification and characterization of IgNAR and VNAR repertoire from the ocellate spot skate (Okamejei kenojei)
期刊论文
FRONTIERS IN MARINE SCIENCE, 2023, 卷号: 10, 页码: 13
作者:
Wen, Jianqing
;
Gong, Jinyu
;
Li, Pengwei
;
Deng, Penghui
;
Sun, Mengsi
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  |  
浏览/下载:2/0
  |  
提交时间:2023/12/07
IgNAR
VNAR
skate
VNAR structure
antibody diversity
Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite
期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333
作者:
Zhang, Siyan
;
Liu, Mei
;
Luo, Yixiu
;
Sun, Luchao
;
Wang, Jiemin
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  |  
浏览/下载:37/0
  |  
提交时间:2022/09/16
Ab Initio molecular dynamics (AIMD)
Si-doped h-BN
Ceramic matrix composites (CMCs)
Interphase
Stabilization of hexazine rings in potassium polynitride at high pressure
期刊论文
NATURE CHEMISTRY, 2022
作者:
Wang, Yu
;
Bykov, Maxim
;
Chepkasov, Ilya
;
Samtsevich, Artem
;
Bykova, Elena
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  |  
浏览/下载:22/0
  |  
提交时间:2022/05/16
Pressure-tuned one- to quasi-two-dimensional structural phase transition and superconductivity in LiP15
期刊论文
PHYSICAL REVIEW B, 2022, 卷号: 105
作者:
Zhang, Deju
;
Chen, Xinyi
;
Jiang, Peng
;
Li, Yunguo
;
Zheng, Xiaohong
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  |  
浏览/下载:24/0
  |  
提交时间:2022/12/23
Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2022, 卷号: 891
作者:
Kostenko, Maxim G.
;
Li, Jingyu
;
Zeng, Zhi
;
Zhang, Yongsheng
;
Sharf, Sergey V.
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  |  
浏览/下载:106/0
  |  
提交时间:2021/11/15
Hafnium carbide
Nonstoichiometry
Vacancies
Ordering
Crystal structure prediction
Superstructures
Mechanical properties
First-principles calculations
Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach
期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2022, 卷号: 32, 期号: 23, 页码: 1-9
作者:
Cai, WB (Cai, Wenbing) [1]
;
Abudurusuli, A (Abudurusuli, Ailijiang) [1] , [2]
;
Xie, CW (Xie, Congwei) [1]
;
Tikhonov, E (Tikhonov, Evgenii) [1]
;
Li, JJ (Li, Junjie) [1] , [2]
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  |  
浏览/下载:29/0
  |  
提交时间:2022/06/21
crystal structure prediction
high-throughput computation and screening
machine learning
nonlinear optical material
second harmonic generation response
High-entropy ceramics: Present status, challenges, and a look forward
期刊论文
JOURNAL OF ADVANCED CERAMICS, 2021, 页码: 57
作者:
Xiang, Huimin
;
Xing, Yan
;
Dai, Fu-zhi
;
Wang, Hongjie
;
Su, Lei
收藏
  |  
浏览/下载:59/0
  |  
提交时间:2021/08/31
high-entropy ceramics (HECs)
processing
structure
properties
applications
Prediction of Novel van der Waals Boron Oxides with Superior Deep-Ultraviolet Nonlinear Optical Performance
期刊论文
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:82/0
  |  
提交时间:2021/05/06
boron oxides
crystal structure prediction
deep-ultraviolet nonlinear optical material
theoretical calculations
van der Waals
Synthesis and characterization of BaAl2O4: Ce and Mn-Ce- co-doped BaAl2O4 composite materials by a modified polyacrylamide gel method and prediction of photocatalytic activity using artificial neural network (ANN) algorithm
期刊论文
Optik, 2020, 卷号: 221
作者:
Wang, Shifa
;
Wang, Yong
;
Gao, Huajing
;
Li, Jinyu
;
Fang, Leiming
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  |  
浏览/下载:2/0
  |  
提交时间:2020/11/14
Aluminum chloride
Aluminum compounds
Aromatic compounds
Barium compounds
Cerium compounds
Charge transfer
Complexation
Composite materials
Crystal structure
Gamma rays
Irradiation
Light absorption
Manganese compounds
MATLAB
Morphology
Neural networks
Organometallics
Semiconductor doping
Surface morphology
Artificial neural network modeling
Modified polyacrylamides
Neural network algorithm
Photo catalytic degradation
Photocatalytic performance
Polyacrylamide gel method
Separation efficiency
Synthesis and characterizations
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