中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
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大连化学物理研究所 [12]
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期刊论文 [48]
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Parallel cognition: hybrid intelligence for human-machine interaction and management
期刊论文
OAI收割
FRONTIERS OF INFORMATION TECHNOLOGY & ELECTRONIC ENGINEERING, 2022, 页码: 15
作者:
Ye, Peijun
;
Wang, Xiao
;
Zheng, Wenbo
;
Wei, Qinglai
;
Wang, Fei-Yue
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/09/19
Cognitive learning
Artificial intelligence
Behavioral prescription
TP181
The investigation of the luminescent structure of thallium-doped cesium iodide (CsI:Tl) basing on the first-principles coupled with spectral analysis
期刊论文
OAI收割
Journal of Physics-Condensed Matter, 2022, 卷号: 34, 期号: 21, 页码: 8
作者:
T. J. Gao
;
H. D. Wang
;
J. B. Lu
;
S. Yue
;
S. Chao and D. F. Duan
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2023/06/14
First-Principles-Based Prediction of Electrochemical Oxidation and Corrosion of Copper under Multiple Environmental Factors
期刊论文
OAI收割
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125, 期号: 25, 页码: 14027-14038
作者:
Walters, Lauren N.
;
Huang, Liang-Feng
;
Rondinelli, James M.
  |  
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2021/12/01
REVISED POURBAIX DIAGRAMS
PARTIAL MOLAL PROPERTIES
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
HYDROTHERMAL SYNTHESIS
HIGH-PRESSURES
THERMODYNAMIC PROPERTIES
AQUEOUS IONS
STANDARD
TEMPERATURES
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
期刊论文
OAI收割
COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9
作者:
Shang, Honghui
;
Xu, Lei
;
Wu, Baodong
;
Qin, Xinming
;
Zhang, Yunquan
  |  
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2020/12/10
Density-functional theory
Hartree-Fock
Hybrid functionals
Numeric atomic orbitals
Linear scaling
MPI
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 2020, 卷号: 34, 期号: 2, 页码: 159-168
作者:
Qin, Xinming
;
Shang, Honghui
;
Xu, Lei
;
Hu, Wei
;
Yang, Jinlong
  |  
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2020/12/10
Distributed algorithms
hybrid density-functional calculations
HONPAS package
electron repulsion integrals
parallel implementation
DFT study on selective autocatalyzed alpha-alkylation of ketones with alcohols
期刊论文
OAI收割
JOURNAL OF CATALYSIS, 2019, 卷号: 373, 页码: 126-138
作者:
Yang, Xue
;
Li, Da-Lei
;
Zhang, Hai-Long
;
Sun, Wang-Jie
;
Zhao, Guo-Ming
  |  
收藏
  |  
浏览/下载:49/0
  |  
提交时间:2019/08/20
DFT
Selectivity
Autocatalysis
alpha-Alkylation of ketones
TOF
Base
Mechanism
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory
期刊论文
OAI收割
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:
Zhou, Panwang
  |  
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/06/20
ADC(2)
cyanine dyes
rhodamine dyes
TDDFT
XMCQDPT2
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory
期刊论文
iSwitch采集
International journal of quantum chemistry, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:
Zhou, Panwang
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2019/05/08
Adc(2)
Cyanine dyes
Rhodamine dyes
Tddft
Xmcqdpt2
Relative stability of FeS2 polymorphs with the random phase approximation approach
期刊论文
OAI收割
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 15, 页码: 6606-6616
作者:
Zhang, Min-Ye
;
Cui, Zhi-Hao
;
Jiang, Hong
  |  
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/04/09
Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach
期刊论文
OAI收割
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 146, 页码: 84-89
作者:
Li, Wanxue
;
Xin, Xiaojun
;
Wang, Hongyan
;
Guo, Chunsheng
;
Jiang, Hong
  |  
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2019/04/09
Dft Plus u
Hybrid Functionals
Light-element Magnets