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Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
大连化学物理研究所 [35]
金属研究所 [5]
上海药物研究所 [5]
武汉物理与数学研究所 [5]
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期刊论文 [79]
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2023 [1]
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物理化学 [4]
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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:18/0
  |  
提交时间:2023/02/24
BPC6
Alkali metal cations
DFT
IGMH
Selectivity
Solvation
First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems
期刊论文
OAI收割
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12
作者:
Liu, Mingfeng
;
Wang, Lei
;
Wang, Jiantao
;
Zhu, Heyu
;
Ma, Hui
  |  
收藏
  |  
浏览/下载:42/0
  |  
提交时间:2022/09/16
First-principles calculations
Variable-composition evolutionary structure search
Pd-Nb binary system
Intermetallics
Electronic structures
Elastic properties
X-ray absorption near-edge spectroscopy of antimony complexed with organic molecules: a theoretical interpretation
期刊论文
OAI收割
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY, 2022, 卷号: 37, 期号: 7, 页码: 1578-1586
作者:
Chen, Haoze
;
Zhong, Wen
;
Jing, Chuanyong
  |  
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2022/11/08
FINE-STRUCTURE SPECTROSCOPY
AQUEOUS-SOLUTION
SPECTRA
THERMOCHEMISTRY
APPROXIMATION
COORDINATION
SPECIATION
LIGANDS
WATER
OXIDE
Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches
期刊论文
OAI收割
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2019, 卷号: 371, 页码: 336-340
作者:
Liu, Yan
;
Luo, Jian
  |  
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2019/06/20
Molecular motor
Molecular machine
Photoisomerization
Hula twist
Benchmark
Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches
期刊论文
iSwitch采集
Journal of photochemistry and photobiology a-chemistry, 2019, 卷号: 371, 页码: 336-340
作者:
Liu, Yan
;
Luo, Jian
收藏
  |  
浏览/下载:64/0
  |  
提交时间:2019/05/08
Molecular motor
Molecular machine
Photoisomerization
Hula twist
Benchmark
End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride
期刊论文
OAI收割
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 17, 页码: 11801-11806
作者:
Wei, R
;
Chen, XT
;
Gong, Y
  |  
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2020/10/16
GAUSSIAN-BASIS SETS
MOLECULAR CALCULATIONS
MATRIX PREPARATION
CORRELATION-ENERGY
INFRARED-SPECTRA
COORDINATION
SINGLE
ATOMS
SO2
THERMOCHEMISTRY
Structural insight into precursor tRNA processing by yeast ribonuclease P
期刊论文
OAI收割
SCIENCE, 2018, 卷号: 362, 期号: 6415, 页码: 657-+
作者:
Lan, Pengfei
;
Tan, Ming
;
Zhang, Yuebin
;
Niu, Shuangshuang
;
Chen, Juan
  |  
收藏
  |  
浏览/下载:70/0
  |  
提交时间:2019/06/20
Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds
期刊论文
OAI收割
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 22, 页码: 5058-5068
作者:
Zhao, Chengxi
;
Lu, Yunxiang
;
Zhu, Zhengdan
;
Liu, Honglai
  |  
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/01/08
Comprehensive first-principles study of transition-metal substitution in the gamma phase of nickel-based superalloys
期刊论文
OAI收割
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2018, 卷号: 61, 页码: 41-49
作者:
Chen, WL
;
Xing, WW
;
Ma, H
;
Ding, XY
;
Chen, XQ
  |  
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2018/12/25
Nickel-based superalloys
Fcc nickel
Substitution enthalpy