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上海药物研究所 [7]
上海应用物理研究所 [1]
近代物理研究所 [1]
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期刊论文 [9]
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Triangular Interchalcogen Interactions: A Joint Crystallographic Data Analysis and Theoretical Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 卷号: 125, 期号: 19, 页码: 4173-4183
作者:
Wang, Ranran
;
Lu, Yunxiang
;
Xu, Zhijian
;
Liu, Honglai
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2021/08/17
Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 卷号: 1198, 页码: 10
作者:
Wu, Han
;
Lu, Yunxiang
;
Peng, Changjun
;
Xu, Zhijian
;
Liu, Honglai
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  |  
浏览/下载:78/0
  |  
提交时间:2021/05/24
Double chalcogen bonds
Halogen bonds
Energetic effects
Ditopic modules
Theoretical calculations
The differences and cooperativity between Ge (Sn)center dot center dot center dot O tetrel bonds and X (X = F, Cl, Br, and I)center dot center dot center dot O halogen bonds
期刊论文
CHEMICAL PHYSICS, 2020, 卷号: 534, 页码: 6
作者:
Li, Yuchun
;
Wang, Xiaoting
;
Wang, Hui
;
Lu, Yunxiang
;
Zhu, Zhengdan
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  |  
浏览/下载:34/0
  |  
提交时间:2020/07/01
Noncovalent bond
First-principles
Molecular structure
Electronic properties
Cooperative effect
Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison
期刊论文
JOURNAL OF MOLECULAR MODELING, 2020, 卷号: 26, 期号: 1, 页码: 12
作者:
Lu, Ling
;
Lu, Yunxiang
;
Zhu, Zhengdan
;
Liu, Honglai
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2020/07/01
sigma-Hole interactions
Catalysis
Comparison
Binding strength
Activity
A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1188, 页码: 62-68
作者:
Su, He
;
Wu, Han
;
Wang, Hui
;
Wang, Hongyan
;
Ni, Yuxiang
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2020/07/01
Noncovalent chalcogen bond
First-principles
Molecular structure
Electronic properties
Energetic effects
In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 卷号: 15, 期号: 3, 页码: 1761-1776
作者:
Cremer, Dieter
;
Tian, Chuan
;
Qiu, Yue
;
Verma, Niraj
;
Sethio, Daniel
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  |  
浏览/下载:46/0
  |  
提交时间:2019/11/10
Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds
期刊论文
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
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  |  
浏览/下载:14/0
  |  
提交时间:2019/01/08
Intramolecular C-S center dot center dot center dot O=S(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1115, 页码: 190-196
作者:
Wang, Yanhua
;
Zhang, Yuchen
;
Xu, Zhijian
;
Tong, Jianying
;
Teng, Wei
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  |  
浏览/下载:26/0
  |  
提交时间:2019/01/08
Intramolecular chalcogen bonds
M06-2x
CSD
Intermolecular hydrogen bonds
Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 卷号: 118, 期号: 39, 页码: 9140—9147
Wang, LL
;
Gao, J
;
Bi, FZ
;
Song, B
;
Liu, CB
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  |  
浏览/下载:20/0
  |  
提交时间:2015/03/13
DER-WAALS MOLECULES
DNA-BASE PAIRS
FORCE-FIELD
ELECTRON-DONORS
PNICOGEN BONDS
COMPLEXES
COMPETITION
CHEMISTRY
CHALCOGEN
POLARIZATION
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