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The effect of carbon vacancy on the properties of ZrC by MEAM potentials
期刊论文
OAI收割
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2024, 卷号: 85, 页码: 7
作者:
Ouyang, Yifang
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
Zr-C system
MEAM potential
Physical properties
Electronic signal for mechanical failure in two-dimensional
g
-SiC
期刊论文
OAI收割
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2024, 卷号: 39, 期号: 6, 页码: 5
作者:
Li, Jing
;
Shi, Tan
;
Lu, Chenyang
  |  
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/05/27
instability
mechanical properties
electronic properties
two-dimensional SiC
first-principles calculations
mechanical failure
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
OAI收割
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:0/0
  |  
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
Formyl phloroglucinol meroterpenoids from the leaves of
Eucalyptus
globulus
subsp.
maidenii
and their ATP-citrate lyase inhibitory activities
期刊论文
OAI收割
FITOTERAPIA, 2024, 卷号: 173, 页码: 6
作者:
Hu, Zhu
;
Liu, Yi-Nan
;
Yu, Mei-Hua
;
Hou, Ai -Jun
;
Li, Jing-Ya
  |  
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2024/03/13
Eucalyptus globulus subsp. maidenii
Meroterpenoids
ATP-citrate lyase
Estimates of chlorine isotope fractionation factors using density functional theory: Applications to ore-forming systems
期刊论文
OAI收割
GEOCHIMICA ET COSMOCHIMICA ACTA, 2024, 卷号: 367, 页码: 1-15
作者:
Zhang, Miao-Miao
;
Wei, Hai-Zhen
;
Lu, Jian-Jun
;
Williams-Jones, A. E.
;
Eastoe, C. J.
  |  
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/05/15
Chlorine isotopes
Density functional theory
Metal-chloride complexation
Evaporites
Phase separation
Metallogenic processes
Polarized Raman scattering and magnetic ordering in Mn lightly doped van der Waals Cr
1-
x
Mn
x
GeTe
3
crystals
期刊论文
OAI收割
APPLIED PHYSICS LETTERS, 2024, 卷号: 124, 期号: 6, 页码: 8
作者:
Xie, Qiyun
;
Zeng, Shuai
;
Chen, Yalong
;
Chen, Limin
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2024/04/09
Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation
期刊论文
OAI收割
CHEMICAL PHYSICS LETTERS, 2024, 卷号: 836, 页码: 6
作者:
Liu, Na
;
Liang, Jinwei
;
Lu, Yunxiang
;
Xu, Zhijian
;
Liu, Honglai
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2024/02/27
Protic ionic liquids
Dissociation reactions
SEI
Li metal
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:
Tan, Yongkang
;
Tao, Xiaoma
;
Ouyang, Yifang
;
Peng Q(彭庆)
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
Thermoelectric Properties of Mg
3
(Bi,Sb)
2
under Finite Temperatures and Pressures: A First-Principles Study
期刊论文
OAI收割
NANOMATERIALS, 2024, 卷号: 14, 期号: 1, 页码: 17
作者:
Peng Q(彭庆)
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Yuan XZ(袁晓泽)
;
Chen, XiaoJia
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2024/02/19
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-vSbv
MatCloud
Lattice Thermal Conductivity of Mg
3
(Bi,Sb)
2
Nanocomposites: A First-Principles Study
期刊论文
OAI收割
NANOMATERIALS, 2023, 卷号: 13, 期号: 22, 页码: 12
作者:
Peng, Qing
;
Yuan, Xiaoze
;
Zhao, Shuai
;
Chen, Xiao-Jia
;
Zhao S(赵帅)
  |  
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2024/01/08
Mg-3(BixSb1-x)(2)
lattice thermal conductivity
first-principles calculations