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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 [97]
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Preferred microenvironments of halogen bonds and hydrogen bonds revealed using statistics and QM/MM calculation studies
期刊论文
OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 25, 期号: 26, 页码: 17692-17699
作者:
Zhou, Liping
;
Li, Jintian
;
Shi, Yulong
;
Wu, Leyun
;
Zhu, Weiliang
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2023/10/17
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources
期刊论文
OAI收割
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 15
作者:
Wu, Zhikun
;
Shang, Honghui
;
Wu, Yangjun
;
Zhang, Zhongcheng
;
Liu, Ying
  |  
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2023/12/04
OpenCL
DFPT
GPU
optimization
heterogeneous
Antitumor Cembrane Diterpenoids from the South China Sea Soft Coral Lobophytum sp.
期刊论文
OAI收割
CHEMISTRY & BIODIVERSITY, 2023, 卷号: 20, 期号: 4
作者:
Song, Yu-Ting
;
Yu, Dan-Dan
;
Zhi Su, Ming
;
Luo, Hui
;
Cao, Jian-Guo
  |  
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2024/03/27
soft coral
Lobophytum sp
cembranoids
configuration determination
antitumor activity
Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation
期刊论文
OAI收割
JOURNAL OF MOLECULAR LIQUIDS, 2023, 卷号: 370, 页码: 9
作者:
Xing, Huifang
;
Meng, Qiyu
;
Yang, Liangrong
;
Chen, Congmei
;
Liu, Huizhou
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2023/02/24
BPC6
Alkali metal cations
DFT
IGMH
Selectivity
Solvation
Experiment-theory hybrid method for studying the formation mechanism of atmospheric new particle formation
期刊论文
OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24
作者:
Liu, Yi-Rong
;
Jiang, Shuai
;
Huang, Teng
;
Zhang, Fan
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
Research on the degradation behaviors of wood pulp cellulose in ionic liquids
期刊论文
OAI收割
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 356, 页码: 9
作者:
Wei, Jia
;
Gao, Hongshuai
;
Li, Yao
;
Nie, Yi
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/02/24
Cellulose
Ionic liquids
Degradation behaviors
Degree of polymerization
Quantum chemical calculation
A facial synthesis of nitrogen-doped reduced graphene oxide quantum dot and its application in aqueous organics degradation
期刊论文
OAI收割
GREEN ENERGY & ENVIRONMENT, 2022, 卷号: 7, 期号: 3, 页码: 440-448
作者:
Zhao, He
;
Wang, Juehua
;
Fan, Zhuangjun
;
Xie, Yongbing
;
Zhang, Di
  |  
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2022/06/15
Reduced graphene oxide quantum dots (rGQDs)
N-doping
Green fabrication
One-step
Metal free Fenton reaction
Cucumber (Cucumis sativus L.) Leaf Extract as a Green Corrosion Inhibitor for Carbon Steel in Acidic Solution: Electrochemical, Functional and Molecular Analysis
期刊论文
OAI收割
MOLECULES, 2022, 卷号: 27, 期号: 12, 页码: 18
作者:
Feng, Lijuan
;
Zhang, Shanshan
;
Hao, Long
;
Du, Hongchen
;
Pan, Rongkai
  |  
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2022/09/16
carbon steel
extract
green corrosion inhibitor
quantum chemical calculation
Nitrogen transfer mechanism research on the co- pyrolysis macroalgae with polyethylene
期刊论文
OAI收割
SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS, 2022, 卷号: 51, 页码: 13
作者:
Yang, Xuping
;
Jiang, Ding
;
Cheng, Xiaoxue
;
Marrakchi, Fatma
;
Yuan, Chuan
  |  
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2023/11/21
Enteromorpha prolifera
Polyethylene
Pyrolysis
Nitrogen conversion
Density functional theory
Oxidative evolution of Z/E-diaminotetraphenylethylene
期刊论文
OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 4, 页码: 1960-1964
作者:
Li, Xin
;
Zhuang, Yongbing
;
Ran, Qichao
;
Liu, Xiangyang
  |  
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/06/15