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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li
10
GeP
2
S
12
Solid Electrolyte
期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14
作者:
Qi, Changlin
;
Zhou, Yuwei
;
Yuan XZ(袁晓泽)
;
Peng Q(彭庆)
;
Yang, Yong
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2024/05/27
Li10GeP2S12 solid electrolyte
first-principles calculation
Ewald-summation-based electrostatic energy
machine learning- and active-learning-based LAsou method
ab initio molecular dynamics
Spin-orbit splittings in the low-lying states of MoO molecule
期刊论文
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2021, 卷号: 269, 页码: 7
作者:
Zhang, Lei
;
Zou, Wenli
;
Yu, Yao
;
Zhao, Dongmei
;
Ma, Xinwen
收藏
  |  
浏览/下载:95/0
  |  
提交时间:2021/12/09
MoO
Low-lying states
Spin-orbit splitting
Laser-induced fluorescence (LIF)
Ab initio calculation
The electronic structure of WS molecule below 21,500 cm(-1)
期刊论文
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2020, 卷号: 256, 页码: 7
作者:
Zhang, Jicai
;
Zou, Wenli
;
Zhang, Lei
;
Zhao, Dongmei
;
Ma, Xinwen
收藏
  |  
浏览/下载:55/0
  |  
提交时间:2021/12/10
WS
Spin-orbit coupling
Laser-induced fluorescence (LIF)
ab initio calculation
Spectroscopic constants
Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation
期刊论文
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2020, 卷号: 546
作者:
Ma, Jinjin
;
Wang, Min
;
You, Jinglin
;
Tang, Kai
;
Lu, Liming
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  |  
浏览/下载:26/0
  |  
提交时间:2020/11/30
In-situ Raman spectroscopy
Si-29 MAS NMR
Ab initio calculation
Quantitative analysis
Microstructure
Predicting Hydration Reactivity of Cu-Doped Clinker Crystals by Capturing Electronic Structure Modification
期刊论文
ACS Sustainable Chemistry and Engineering, 2019, 卷号: 7, 期号: 6, 页码: 6412-6421
作者:
Tao, Yong
;
Zhang, Wenqin*
;
Li, Neng
;
Wang, Fazhou*
;
Hu, Shuguang
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  |  
浏览/下载:6/0
  |  
提交时间:2019/12/04
Cement clinker
Chemical doping Hydration reactivity
Electronic structure
Ab initio calculation
Large Tunneling Magnetoresistance in VSe2/MoS2 Magnetic Tunnel Junction
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2019, 卷号: 11, 页码: 17647-17653
作者:
Zhou, Jiaqi
;
Qiao, Junfeng
;
Duan, Chun-Gang
;
Bournel, Arnaud
;
Wang, Kang L.
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  |  
浏览/下载:14/0
  |  
提交时间:2019/12/30
vdW heterojunction
magnetic tunnel junction
tunneling magnetoresistance
spin Hall effect
ab initio calculation
A dipole-dipole interaction tuning the photoluminescence of silicon quantum dots in a water vapor environment
期刊论文
NANOSCALE, 2019, 卷号: 11, 期号: 4, 页码: 1790—1797
作者:
Yang, JR
;
Gao, Y
收藏
  |  
浏览/下载:102/0
  |  
提交时间:2019/12/30
PULSED-LASER-ABLATION
AB-INITIO CALCULATION
DUAL FLUORESCENCE
OPTICAL-EMISSION
NANOCRYSTALS
NANOPARTICLES
LUMINESCENCE
SI
ABSORPTION
ADSORPTION
Combination of d(10)-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 758, 期号: 8, 页码: 85-90
作者:
Bashir, B (Bashir, Beenish)
;
Zhang, BB (Zhang, Bingbing)
;
Pan, SL (Pan, Shilie)
;
Yang, ZH (Yang, Zhihua)
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2018/07/31
d(10)-based Borate/carbonate Systems
Ab Initio Calculation
Changes In nonlInear Optical Properties
Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals
期刊论文
Journal of the American Ceramic Society, 2018, 卷号: 101, 期号: 11, 页码: 5177-5187
作者:
San, Saro
;
Li, Neng*
;
Tao, Yong
;
Zhang, Wenqin
;
Ching, Wai-Yim*
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/04
ab initio calculation
atomic and electronic structures
ettringite
mechanical properties
thaumasite
Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study
期刊论文
Cement and Concrete Research, 2018, 卷号: 109, 页码: 19-29
作者:
Tao, Yong
;
Zhang, Wenqin
;
Shang, Dechen
;
Xia, Zhongsheng
;
Li, Neng*
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/04
Clinker
Crystal structure
Manganese substitution
Electronic structure
Ab initio calculation
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