成果/Result
- Halogen Bond: Its Role beyond Drug-Target Binding Affinity for Drug Discovery and Development被引量：335收藏
- 作者：Xu, Zhijian Yang, Zhuo Liu, Yingtao Lu, Yunxiang Chen, Kaixian Zhu, Weiliang
- 机构：Chinese Acad Sci;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL INFORMATION AND MODELING 2014
- 关键词：Halogenation - Binding energy - Quantum chemistry - Surveys - ProtEIns
- How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model被引量：110收藏
- 作者：Lu, Yunxiang Li, Haiying Zhu, Xiang Zhu, Weiliang Liu, Honglai
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2011
- 关键词：Ions - Gases - Binding energy - Quantum chemistry - Acetone - Solvation - Chlorine compounds - Continuum mechanics - Hydrogen bonds - Organic solvents
- Halogen bonding interactions between brominated ion pairs and CO 2 molecules: Implications for design of new and efficient ionic liquids for CO2 absorption被引量：90收藏
- 作者：Zhu, Xiang Lu, Yunxiang Peng, Changjun Hu, Jun Liu, Honglai Hu, Ying
- 机构： State Key Laboratory of Chemical Engineering
- 来源：Journal of Physical Chemistry B 2011
- 关键词：Chemical bonds - Ionic liquids - Electrostatics - Positive ions - Topology - Atoms - Quantum chemistry - Design for testability - Bromine compounds - Molecules
- The physical properties of Li-doped g-C3N4 monolayer sheet investigated by the first-principles被引量：81收藏
- 作者：Ruan, Linwei Xu, Gengsheng Gu, Lina Li, Cun Zhu, Yujun Lu, Yunxiang
- 机构：Anhui Univ;E China Univ Sci & Technol
- 来源：MATERIALS RESEARCH BULLETIN 2015
- 关键词：Layered compounds Surfaces Optical properties Electrical properties Thermodynamic properties
- Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study被引量：74收藏
- 作者：Lu, Yunxiang Liu, Yingtao Li, Haiying Zhu, Xiang Liu, Honglai Zhu, Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2012
- 关键词：Charge transfer - Ions
- Computational Study of Halogen-Halogen Interactions in Polyhalide Ionic Liquids被引量：58收藏
- 作者：Xu, Yanmin Zhang, Jiaqiang Yang, La Zhang, Yifei Xu, Zhijian Lu, Yunxiang
- 机构： Key Laboratory for Advanced Materials; Drug Discovery and Design Center
- 来源：Research Square 2021
- 关键词：Dye-sensitized solar cells - Electrolytes - Metallurgy - Minerals - Negative ions - Positive ions - Supramolecular chemistry
- Novel 2,1,3-benzothiadiazole derivatives used as selective fluorescent and colorimetric sensors for fluoride ion被引量：56收藏
- 作者：Wu, Jiefei Lai, Guoqiao Li, Zhifang Lu, Yunxiang Leng, Taohua Shen, Yongjia Wang, Chengyun
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Hangzhou Normal Univ;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：DYES AND PIGMENTS 2016
- 关键词：Fluoride Fluorescent sensor Deprotonation 2,1,3-Benzothiadiazole Carbazole Phenothiazine
- Mechanochemical functionality of graphene additives in ultralow wear polytetrafluoroethylene composites被引量：52收藏
- 作者：Sun, Wei Liu, Xiaojun Liu, Kun Xu, Jimin Lu, Yunxiang Ye, Jiaxin
- 机构：Hefei Univ Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CARBON 2021
- 关键词：Graphene PTFE Ultralow wear Mechanochemistry
- Dual quenching strategy for sensitive detection of toxic thiolphenols based on a NIR-illuminant platform with a large Stokes shift被引量：48收藏
- 作者：Wang, Kai Zhao, Cheng-Xi Leng, Tao-Hua Wang, Cheng-Yun Lu, Yun-Xiang Shen, Yong-Jia Zhu, Wei-Hong
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Shanghai Inst Qual Inspect & Tech Res
- 来源：DYES AND PIGMENTS 2018
- 关键词：Isophorone-based dye Near-infrared fluorescence Large Stokes shift Thiophenol DFT calculations Fluorescent imaging
- Theoretical and crystallographic data investigations of noncovalent S???O interactions被引量：46收藏
- 作者：Lu Junming Lu Yunxiang Yang Subin Zhu Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：STRUCTURAL CHEMISTRY 2011
- 关键词：sigma-hole AIM NBO ESP Anti-bonding orbital
- Mutual influence between halogen bonds and cation-π interactions: A theoretical study被引量：46收藏
- 作者：Lu, Yunxiang Liu, Yingtao Li, Haiying Zhu, Xiang Liu, Honglai Zhu, Weiliang
- 机构： Key Laboratory for Advanced Materials; Drug Discovery and Design Center
- 来源：ChemPhysChem 2012
- 关键词：Quantum theory - Positive ions - Calculations
- First-Principles Study of Black Phosphorus as Anode Material for Rechargeable Potassium-Ion Batteries被引量：44收藏
- 作者：Yang, Weiwei Lu, Yunxiang Zhao, Chengxi Liu, Honglai
- 机构：East China Univ Sci & Technol
- 来源：ELECTRONIC MATERIALS LETTERS 2020
- 关键词：K-ion battery Black phosphorus Adsorption and diffusion K-P alloy First-principles calculations
- Mechanochemical Effect of Filler Surface Functionality on Fluoropolymer Tribology被引量：43收藏
- 作者：Sun, Wei Liu, Xiaojun Song, Qingrui Liu, Kun Wang, Wei Lu, Yunxiang Ye, Jiaxin
- 机构：Hefei Univ Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：MACROMOLECULES 2021
- 关键词：Filled polymers - Fillers - Carboxylation - Wear of materials - Plastic coatings - Tribology
- A novel colorimetric and fluorometric fluoride ion probe based on photoinduced electron transfer signaling mechanism被引量：43收藏
- 作者：Yuan, Xiao Xu, Xiaojia Zhao, Chengxi Zhang, Fei Lu, Yunxiang Shen, Yongjia Wang, Chengyun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：SENSORS AND ACTUATORS B-CHEMICAL 2017
- 关键词：Fluorescent probe Fluoride ion Deprotonation Photoinduced electron transfer
- A coumarin-based near-infrared fluorescent probe with a large stokes shift for the sequential recognition of Ni2+ and CN- : Performance research and quantum calculation被引量：37收藏
- 作者：Wang, Kai Zhao, Chengxi Guo, Shaohua Lu, Yunxiang Shen, Yongjia Wang, Chengyun
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 2019
- 关键词：Near-infrared fluorescence Large stokes shift Sequential recognition Quantum calculation
- A novel naphthalimide-based probe for highly sensitive and selective recognition of ?uoride ion被引量：37收藏
- 作者：Yuan, Xiao Zhao, Cheng-Xi Lu, Yun-Xiang Shen, Yong-Jia Wang, Cheng-Yun
- 机构： Shanghai Key Laboratory of Functional Materials Chemistry; Department of Chemistry
- 来源：Journal of Photochemistry and Photobiology A: Chemistry 2018
- 关键词：Color - Colorimetry - Fluorescence - Fluorine compounds - Hydrogen bonds - Ions - Quenching
- Mechanical properties of doped g-C3N4 - A first-principle study被引量：37收藏
- 作者：Ruan, Lin-wei Zhu, Yu-jun Qiu, Ling-guang Lu, Yun-xiang
- 机构：Anhui Univ;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：VACUUM 2014
- 关键词：First principle g-C3N4 Doping Mechanical properties
- Effects of solvent on weak halogen bonds: Density functional theory calculations被引量：34收藏
- 作者：Lu, Yunxiang Li, Haiying Zhu, Xiang Liu, Honglai Zhu, Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2012
- 关键词：weak halogen bonds solvent effects PCM PBE
- The Stabilization Effect of Dielectric Constant and Acidic Amino Acids on Arginine-Arginine (Arg-Arg) Pairings: Database Survey and Computational Studies被引量：33收藏
- 作者：Zhang, Zhengyan Xu, Zhijian Yang, Zhuo Liu, Yingtao Wang, Jin'an Shao, Qiang Li, Shujin Lu, Yunxiang Zhu, Weiliang
- 机构：Soochow Univ;Chinese Acad Sci;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2013
- 关键词：Density functional theory - Computation theory - Design for testability - ProtEIns - Surveys - Molecules
- A new colorimetric and fluorescent probe with a large stokes shift for rapid and specific detection of biothiols and its application in living cells被引量：31收藏
- 作者：Zhang, Meng-Zhao Han, Hai-Hao Zhang, Shao-Ze Wang, Cheng-Yun Lu, Yun-Xiang Zhu, Wei-Hong
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF MATERIALS CHEMISTRY B 2017
- 关键词：Colorimetry - Fluorescence quenching - Metal ions
- Highly Fluorescent Non-Conventional Boron-Difluoride-Based Organogel with Gelation-Assisted Piezochromism被引量：30收藏
- 作者：Wang, Sa Lan, Haichuang Xiao, Shuzhang Tan, Ronghua Lu, Yunxiang
- 机构：China Three Gorges Univ;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMISTRY-AN ASIAN JOURNAL 2017
- 关键词：boron fluorescence mechanochromism gels Pi interactions
- Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species被引量：25收藏
- 作者：Zhang, Shaoze Chen, Zhaoqiang Lu, Yunxiang Xu, Zhijian Wu, Weihong Zhu, Weiliang Peng, Changjun Liu, Honglai
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：RSC ADVANCES 2015
- 关键词：Charge transfer - Ions
- The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study被引量：24收藏
- 作者：Zhang, Shaoze Wang, Guimin Lu, Yunxiang Zhu, Weiliang Peng, Changjun Liu, Honglai
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Chinese Acad Sci;Univ Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2016
- 关键词：Hydrogen bonds - Ions - Density functional theory - Density of liquids
- 2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study被引量：22收藏
- 作者：Lu, Yunxiang Li, Wenxia Yang, Weiwei Zhu, Zhengdan Xu, Zhijian Liu, Honglai
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Chinese Acad Sci
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2019
- 关键词：Binding energy - Substitution reactions - Scaffolds
- First principles calculations of the pressure affection to g-C3N4被引量：21收藏
- 作者：Ruan, Lin-Wei Zhu, Yu-Jun Qiu, Ling-Guang Yuan, Yu-Peng Lu, Yun-Xiang
- 机构：Anhui Univ;E China Univ Sci & Technol
- 来源：COMPUTATIONAL MATERIALS SCIENCE 2014
- 关键词：g-C3N4 Pressure First-principles calculation
- Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods被引量：18收藏
- 作者：Su, He Wang, Hui Wang, Hongyan Lu, Yunxiang Zhu, Zhengdan
- 机构：Southwest Jiaotong Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;Univ Chinese Acad Sci
- 来源：JOURNAL OF COMPUTATIONAL CHEMISTRY 2019
- 关键词：noncovalent interactions involving pi-system first-principles random-phase approximation potential energy surfaces (PES)
- Organic fluorines as halogen bond donors: Theoretical study and crystallographic evidence被引量：17收藏
- 作者：Wang, Yanhua Tong, Jianying Wu, Weihong Xu, Zhijian Lu, Yunxiang
- 机构：Zhejiang Shuren Univ;E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2015
- 关键词：organic fluorines halogen bond donors M06-2x substituents crystal structures
- Density functional theory study on the interaction between metalloporphyrins and NH3被引量：16收藏
- 作者：Cao, Zhenfeng Chen, Qibin Lu, Yunxiang Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2013
- 关键词：DFT linear correlation Fukui functions binding strength
- Influence of transition metal coordination on halogen bonding: CSD survey and theoretical study被引量：16收藏
- 作者：Wang, Yanhua Wu, Weihong Liu, Yingtao Lu, Yunxiang
- 机构：Zhejiang Shuren Univ;E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：CHEMICAL PHYSICS LETTERS 2013
- 关键词：Chemical bonds - Density functional theory
- Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds被引量：16收藏
- 作者：Zhao, Chengxi Lu, Yunxiang Zhu, Zhengdan Liu, Honglai
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Chinese Acad Sci
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2018
- 关键词：Group theory - Complexation - Density functional theory - Atoms - Electrons - Magnetic moments - Probes - Electron spin resonance spectroscopy - Electrospinning - Ions
