中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页
机构
成果
学者
登录
注册
登陆
×
验证码:
换一张
忘记密码?
记住我
×
校外用户登录
CAS IR Grid
机构
大连化学物理研究... [248]
金属研究所 [79]
物理研究所 [59]
武汉物理与数学研究... [45]
上海应用物理研究所 [41]
合肥物质科学研究院 [32]
更多
采集方式
OAI收割 [732]
iSwitch采集 [42]
内容类型
期刊论文 [754]
学位论文 [10]
会议论文 [9]
专著章节/文集论文 [1]
发表日期
2022 [21]
2021 [24]
2020 [31]
2019 [49]
2018 [56]
2017 [39]
更多
学科主题
物理化学 [31]
Physics [9]
Materials ... [8]
Chemistry [7]
Metallurgy... [6]
Science & ... [5]
更多
筛选
浏览/检索结果:
共774条,第1-10条
帮助
条数/页:
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
排序方式:
请选择
提交时间升序
提交时间降序
发表日期升序
发表日期降序
题名升序
题名降序
作者升序
作者降序
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:12/0
  |  
提交时间:2024/02/27
Protic ionic liquids
Dissociation reactions
SEI
Li metal
Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing
期刊论文
OAI收割
NATURE COMMUNICATIONS, 2024, 卷号: 15, 期号: 1, 页码: 13
作者:
Wang, Yusong
;
Wang, Tong
;
Li, Shaoning
;
He, Xinheng
;
Li, Mingyu
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2024/02/27
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:3/0
  |  
提交时间:2024/02/05
Irida-graphene
Hydrogen storage
Titanium decoration
First-principles calculation
AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics
期刊论文
OAI收割
SCIENTIFIC DATA, 2023, 卷号: 10, 期号: 1, 页码: 12
作者:
Wang, Tong
;
He, Xinheng
;
Li, Mingyu
;
Shao, Bin
;
Liu, Tie-Yan
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/10/17
Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field
期刊论文
OAI收割
JOURNAL OF POWER SOURCES, 2023, 卷号: 555, 页码: 8
作者:
Ling, Yulong
;
Li, Kun
;
Wang, Mi
;
Lu, Junfeng
;
Wang, Chenlu
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/02/24
Ionic liquids
Molecular dynamics simulations
Force field
Hydrogen bond
Machine learning
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:3/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
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:3/0
  |  
提交时间:2024/01/09
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Atomic structural visualization on gamma-Ho2Si2O7 using iDPC-STEM technique and its correlation with thermal expansion as advanced environmental barrier coating
期刊论文
OAI收割
MATERIALS TODAY PHYSICS, 2023, 卷号: 30, 页码: 6
作者:
Lv, Xirui
;
Luo, Yixiu
;
Cui, Jingping
;
Zhang, Jie
;
Zhang, Lei
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2023/05/09
RE disilicate
Thermal expansion
Integrated differential phase contrast
Imaging technique
Environmental barrier coatings
Mechanisms of the improved stiffness of flexible polymers under impact loading
期刊论文
OAI收割
NANOTECHNOLOGY REVIEWS, 2022, 卷号: 11, 期号: 1, 页码: 3281-3291
作者:
Chen,Fengxiao
;
Fan,Jitang
;
Hui,David
;
Wang C(王超)
;
Yuan FP(袁福平)
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2023/02/03
soft segment
flexible polymer
stiffness
strain rate
molecular dynamics
An emb e dde d-atom method potential for studying the properties of Fe-Pb solid-liquid interface
期刊论文
OAI收割
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:
Lei, Yawei
;
Zhang, Jingdan
;
Zhang, Yange
;
Li, Xiangyan
;
Xu, Yichun
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2022/12/23
Fe-Pb system
Force -matching method
EAM potential
Corrosion
Liquid properties