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Chinese Academy of Sciences Institutional Repositories Grid
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大连化学物理研究... [252]
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Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods
期刊论文
OAI收割
CHINESE CHEMICAL LETTERS, 2024, 卷号: 35, 期号: 2, 页码: 6
作者:
Zhu, Yingli
;
Qian, Jie
;
Yu, Kunqian
;
Hou, Jing
;
Ma, Yeshuo
  |  
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2024/01/26
Theranostic probe
Artificial intelligence
Conformational restriction
Fluorescence restoration
Design strategy
Platanosides from Platanus x acerifolia: New molecules, SAR, and target validation of a strong lead for drug-resistant bacterial infections and the associated sepsis
期刊论文
OAI收割
BIOORGANIC CHEMISTRY, 2024, 卷号: 143, 页码: 9
作者:
Wu, Xi-Ying
;
Zhao, Ze-Yu
;
Osman, Ezzat E. A.
;
Wang, Xiao-Juan
;
Choo, Yeun-Mun
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2024/03/06
Platanus x acerifolia
Platanosides
Molecular ion networking (MoIN)
Antibacterial
Staphylococcus aureus
Enterococcus faecium
Structure -activity relationship (SAR)
Molecular docking
Target validation
Enzymatic Synthesis of Noncanonical α-Amino Acids Containing γ-Tertiary Alcohols
期刊论文
OAI收割
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2024, 页码: 9
作者:
Zhang, Rui
;
Zhang, Chenghua
;
Tan, Jiamu
;
He, Yifan
;
Zhuo, Dan
  |  
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2024/02/27
Asymmetric Synthesis
Biocatalysis
Noncanonical Amino Acids
Quantum Chemical Calculations
Tertiary Alcohols
The emergence of machine learning force fields in drug design
期刊论文
OAI收割
MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36
作者:
Chen, Mingan
;
Jiang, Xinyu
;
Zhang, Lehan
;
Chen, Xiaoxu
;
Wen, Yiming
  |  
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2024/02/19
computational chemistry
drug design
force field
machine learning
molecular modeling
MPS-VQE: A variational quantum computational chemistry simulator with matrix product states
期刊论文
OAI收割
COMPUTER PHYSICS COMMUNICATIONS, 2024, 卷号: 294, 页码: 9
作者:
Xu, Zhiqian
;
Fan, Yi
;
Guo, Chu
;
Shang, Honghui
  |  
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2023/12/04
Quantum computing
Variational quantum eigensolver
Matrix product state
Quantum chemistry
Parallel scalability
Pantograph-Catenary Interaction Prediction Model Based on SCSA-RBF Network
期刊论文
OAI收割
APPLIED SCIENCES-BASEL, 2024, 卷号: 14, 期号: 1, 页码: 11
作者:
Wu, Mengzhen
;
Xu XH(许向红)
;
Zhang HC(张颢辰)
;
Zhou R(周睿)
;
Wang, Jianshan
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2024/02/19
pantograph-catenary interaction prediction model
pantograph-catenary contact force
SCSA-RBF network
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels
期刊论文
OAI收割
NANOSCALE, 2023, 页码: 8
作者:
Conter, Giorgio
;
Xiao KL(肖凯璐)
;
Wu XQ(吴先前)
;
Goddard III, William A.
;
Fortunelli, Alessandro
  |  
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2024/01/02
Assessing Effects of van der Waals Corrections on Elasticity of Mg
3
Bi
2-x
Sb
x
in DFT Calculations
期刊论文
OAI收割
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:
Peng, Qing
;
Ma, Xinjie
;
Yang, Xiaoyu
;
Zhao, Shuai
;
Yuan, Xiaoze
  |  
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2023/11/13
thermoelectric materials
PBE-D3
vdW-DFq
first-principles calculation
Mg3Bi2-xSbx
Atom Transfer Radical Coupling Enables Highly Enantioselective Carbo-Oxygenation of Alkenes with Hydrocarbons
期刊论文
OAI收割
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, 卷号: 145
作者:
Jin, Youxiang
;
Fan, Lian-Feng
;
Ng, Elvis Wang Hei
;
Yu, Lu
;
Hirao, Hajime
  |  
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2023/11/17
Direct visible-light-excited flavoproteins for redox-neutral asymmetric radical hydroarylation
期刊论文
OAI收割
NATURE CATALYSIS, 2023
作者:
Zhao, Beibei
;
Feng, Jianqiang
;
Yu, Lu
;
Xing, Zhongqiu
;
Chen, Bin
  |  
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2023/11/10