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
- Halogen bonding for rational drug design and new drug discovery被引量：254收藏
- 作者：Lu, Yunxiang Liu, Yingtao Xu, Zhijian Li, Haiying Liu, Honglai Zhu, Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：EXPERT OPINION ON DRUG DISCOVERY 2012
- 关键词：binding affinity drug design halogen bonding inhibitors
- 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
- Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors被引量：106收藏
- 作者：Xu, Zhijian Liu, Zheng Chen, Tong Chen, TianTian Wang, Zhen Tian, Guanghui Shi, Jing Wang, Xuelan Lu, Yunxiang Yan, Xiuhua Wang, Guan Jiang, Hualiang Chen, Kaixian Wang, Shudong Xu, Yechun Shen, Jingshan Zhu, Weiliang
- 机构：Chinese Acad Sci;Topharman Shanghai Co Ltd;E China Univ Sci & Technol;Univ Nottingham
- 来源：JOURNAL OF MEDICINAL CHEMISTRY 2011
- Asymmetric [3+2] annulation of allenes with maleimides catalyzed by dipeptide-derived phosphines: facile creation of functionalized bicyclic cyclopentenes containing two tertiary stereogenic centers被引量：100收藏
- 作者：Zhao, Qianyi Han, Xiaoyu Wei, Yin Shi, Min Lu, Yixin
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Natl Univ Singapore;Natl Univ Singapore;Chinese Acad Sci
- 来源：CHEMICAL COMMUNICATIONS 2012
- 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
- A new turn-on fluorescent chemosensor based on diketopyrrolopyrrole (DPP) for imaging Zn2+ in living cells被引量：74收藏
- 作者：Zhang, Guanjun Li, Haiying Bi, Shiming Song, Longfeng Lu, Yunxiang Zhang, Liang Yu, Jianjun Wang, Limin
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：ANALYST 2013
- 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
- Interplay between halogen bonds and π-π stacking interactions: CSD search and theoretical study被引量：67收藏
- 作者：Li, Haiying Lu, Yunxiang Liu, Yingtao Zhu, Xiang Liu, Honglai Zhu, Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2012
- 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-p Interactions: A Theoretical Study被引量：44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：CHEMPHYSCHEM 2012
- 关键词：ab initio calculations cation-p interactions cooperative effects diminutive effects halogen bonds
- 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
- Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals被引量：43收藏
- 作者：Zhao, Chengxi Chen, Linjiang Che, Yu Pang, Zhongfu Wu, Xiaofeng Lu, Yunxiang Liu, Honglai Day, Graeme M. Cooper, Andrew, I
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Univ Liverpool;Univ Liverpool;East China Univ Sci & Technol
- 来源：NATURE COMMUNICATIONS 2021
- 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
- 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
- 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
- The Cyanate and 2-Phosphaethynolate Anion Congeners ECO- (E = N, P, As, Sb, Bi): Prelude to Experimental Characterization被引量：27收藏
- 作者：Lu, Yunxiang Wang, Hui Xie, Yaoming Liu, Honglai Schaefer, Henry F.
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Southwest Jiaotong Univ;Univ Georgia
- 来源：INORGANIC CHEMISTRY 2014
- Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison被引量：26收藏
- 作者：Lu, Ling 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 MOLECULAR MODELING 2020
- 关键词：sigma-Hole interactions Catalysis Comparison Binding strength Activity
- 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
- Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications被引量：21收藏
- 作者：Li, Haiying Lu, Yunxiang Wu, Weihong Liu, Yingtao Peng, Changjun Liu, Honglai Zhu, Weiliang
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Chinese Acad Sci
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2013
