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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
;
Peng Q(彭庆)
  |  
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
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface
期刊论文
OAI收割
JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15
作者:
Hong QZ(洪启臻)
;
Storchi, Loriano
;
Coletti, Cecilia
;
Li, Jia
;
Sun QH(孙泉华)
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2024/05/14
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
Function of cleavage strength for symmetrical tilt grain boundaries
期刊论文
OAI收割
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
作者:
Hu SW(胡世威)
  |  
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2024/02/05
Cleavage strength
Grain boundaries
Theoretical model
Ab initio tensile simulation
Critical energy release rate
Distributed Multi-GPU
Ab Initio
Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase
期刊论文
OAI收割
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 卷号: 20, 期号: 2, 页码: 775-786
作者:
Xiang, Chunyang
;
Jia, Weile
;
Fang, Wei-Hai
;
Li, Zhendong
  |  
收藏
  |  
浏览/下载:0/0
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提交时间:2024/05/20
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
Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions
期刊论文
OAI收割
PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28
作者:
Zhao, Wensheng
;
Hong, Qizhen
;
Yang, Chao
;
Sun, Quanhua
;
Hu, Yuan
  |  
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2024/01/02
collision integrals
potential energy curves
air plasmas
N-N and O-O interactions
electronic excitation
Topological states of thermoelectric Yb-filled skutterudites
期刊论文
OAI收割
PHYSICAL REVIEW B, 2023, 卷号: 107, 期号: 12, 页码: 125202
作者:
Pang, HongJie
;
Yu, Hao
;
Li, WeiJian
;
Chen, LiuCheng
;
Qiu, PengFei
  |  
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2023/06/15
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
OAI收割
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2024/01/09
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition