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科研机构
华中师范大学 [10]
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期刊论文 [10]
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2018 [2]
2017 [2]
2016 [2]
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2012 [1]
2003 [1]
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Diphenylamine-Substituted Osmanaphthalyne Complexes: Structural, Bonding, and Redox Properties of Unusual Donor-Bridge-Acceptor Systems.
期刊论文
Chemistry (Weinheim an der Bergstrasse, Germany), 2018, 卷号: 24, 期号: 71, 页码: 18998-19009
作者:
Zhang, Ming-Xing
;
Zhang, Jing
;
Jin, Xuyang
;
Sun, Xiaona
;
Yin, Jun
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/12/23
density functional calculations
organometallic compounds
metallacycles
redox chemistry
spectroelectrochemistry
Molecular O2 Activation over Cu(I)-Mediated C identical withN Bond for Low-Temperature CO Oxidation.
期刊论文
ACS Applied Materials and Interfaces, 2018, 卷号: 10, 期号: 20, 页码: 17167-17174
作者:
Hu, Siyu
;
Xiao, Wen
;
Yang, Weiwei
;
Yang, Ji
;
Fang, Yarong
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/12/23
CO oxidation
CuTCNQ NWs
DFT calculations
in situ DRIFTS
molecular O2 activation
ABi(2)(IO3)(2)F-5 (A = K, Rb, and Cs): ACombination of Halide and Oxide Anionic Units To Create a Large Second-Harmonic Generation Response with a Wide Bandgap
期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 卷号: 56, 期号: 32, 页码: 9492-9496
作者:
Liu, Hongming
;
Wu, Qi
;
Jiang, Xingxing
;
Lin, Zheshuai*
;
Meng, Xianggao
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/23
bismuth oxyhalides
nonlinear optical materials
second harmonic generation
structure-activity relationships
theoretical calculations
Electronic Structures of Divinylchalcogenophene-Bridged Biruthenium Complexes: Exploring Trends from O to Te
期刊论文
European Journal of Inorganic Chemistry, 2017, 卷号: 2017, 期号: 43, 页码: 5015-5026
作者:
Liu, Wen-Xia
;
Yan, Feng
;
Qian, Shu-Li
;
Ye, Jin-Yu
;
Liu, Xu
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
Ruthenium
Oligoenes
Chalcogens
UV/Vis spectroscopy
Electrochemistry
Density functional calculations
Heterocycles
Iron-Catalyzed Decarboxylative (4+1) Cycloadditions: Exploiting the Reactivity of Ambident Iron-Stabilized Intermediates
期刊论文
Angewandte Chemie - International Edition, 2016, 卷号: 55, 期号: 8, 页码: 2840-2844
作者:
Wang, Qiang
;
Qi, Xiaotian
;
Lu, Liang-Qiu*
;
Li, Tian-Ren
;
Yuan, Zhi-Guang
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
cycloaddition
density-functional calculations
heterocycles
iron
ylides
Bimetallic Ruthenium Vinyl Complexes Bridged by Electronic Substituent Phenylenes: Spectroelectrochemical and Computational Studies
期刊论文
International Journal of Electrochemical Science, 2016, 卷号: 11, 期号: 9, 页码: 7875-7889
作者:
Zhang, Jing
;
Sun, Chao-Fang
;
Wu, Xiang-Hua
;
Zhang, Ming-Xing
;
Yin, Jun
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/12/23
DFT calculations
Electronic substituent
Phenylene bridge
Ruthenium vinyl complexes
Synthesis, structure and urease inhibition studies of Schiff base copper(II) complexes with planar four-coordinate copper(II) centers
期刊论文
Journal of Inorganic Biochemistry, 2013, 卷号: 127, 页码: 82-89
作者:
Dong, Xiongwei
;
Guo, Taolian
;
Li, Yuguang*
;
Cui, Yongming
;
Wang, Qiang
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/23
Copper(II) complexes
X-ray structures
Urease inhibitors
Density functional calculations
Molecular docking
A Comparative Study of Drug Resistance Mechanism Associated with Active Site and Non-Active Site Mutations: I388N and D425G Mutants of Acetyl-Coenzyme-A Carboxylase
期刊论文
Current Computer - Aided Drug Design, 2012, 卷号: 8, 期号: 1, 页码: 62-69
作者:
Zhu, Xiao-Lei
;
Yang, Guang-Fu*
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/23
Acetyl-CoA carboxylase
MD simulations
binding affinity
binding free energy
computational simulations
linear correlation
molecular dynamics
molecular mechanics-Poisson-Boltzmann surface area (MM/PBSA) calculations
resistance mechanism
wild-type enzyme
Density functional and ab initio studies of the molecular structure and vibrational spectra of novel O,O '-diethyl-N-(alpha-aryloxyacetyl)thiophosphorylhydrazine herbicides
期刊论文
Journal of Raman Spectroscopy, 2003, 卷号: 34, 期号: 11, 页码: 892-901
作者:
Li, W
;
Wu, QF
;
Ye, Y
;
Luo, MD
;
Shi, DQ
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/23
herbicide
density functional theory
ab initio calculations
Maximum bond order hybrid orbital calculations of the S=O stretching frequencies for sulphuryl and thionyl compounds
期刊论文
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1999, 卷号: 149, 页码: 65-73
作者:
Xiong, Y
;
Zhan, CG*
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/23
orbital calculations
atomic orbitals
bond stretching
bonal order
S=O bond
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