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湖南大学 [169]
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期刊论文 [151]
会议论文 [16]
学位论文 [2]
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2019 [41]
2018 [30]
2017 [19]
2016 [7]
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2014 [7]
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专题:湖南大学
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Defective MnZrO Solid Solution for the Catalytic Oxidation of Toluene: Insights into the Oxygen Vacancy Contribution
期刊论文
ACS Applied Materials & Interfaces, 2019, 卷号: Vol.11 No.1, 页码: 730-739
作者:
Xueqin Yang
;
Xiaolin Yu
;
Meizan Jing
;
Weiyu Song
;
Jian Liu
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2019/12/13
DFT
calculations
MnxZr1−xO2
solid
solution
molecular
oxygen
activation
oxygen
vacancy
contribution
toluene
oxidation
A calcium-based microporous metal-organic framework for efficient adsorption separation of light hydrocarbons
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2019, 卷号: Vol.358, 页码: 446-455
作者:
Li, Liangying
;
Guo, Lidong
;
Pu, Siyu
;
Wang, Jiawei
;
Yang, Qiwei
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/13
Metal-organic
framework
Light
hydrocarbons
Adsorption
separation
DFT
calculation
Prediction of C NMR Chemical Shifts of Quinolone Derivatives Based on DFT Calculations
期刊论文
Journal of Structural Chemistry, 2019, 卷号: Vol.60 No.5, 页码: 772-779
作者:
X. L. Yu
;
J. Y. Deng
;
J. F. Chen
;
H. Q. Yang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/13
13C NMR chemical shifts
DFT
complete set of descriptors
genetic algorithm
MLR
SVM
Design, synthesis, bioactivity, and DFT calculation of 2-thiazolyl-hydrazone derivatives as influenza neuraminidase inhibitors
期刊论文
Medicinal Chemistry Research, 2019, 卷号: Vol.28 No.7, 页码: 938-947
作者:
Man-Ying Cui
;
Jian-Xia Nie
;
Zhong-Zhong Yan
;
Meng-Wu Xiao
;
Ding Lin
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/12/13
Thiazolylhydrazones
Neuraminidase (NA) inhibitors
Molecular docking
DFT calculation
Nature of Bimetallic Oxide SbMoO/rGO Anode for High‐Performance Potassium‐Ion Batteries
期刊论文
Advanced Science, 2019, 卷号: Vol.6 No.17
作者:
Jue Wang
;
Bin Wang
;
Zhaomeng Liu
;
Ling Fan
;
Qingfeng Zhang
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/13
anodes
bimetallic oxide
density functional theory (DFT) calculation
operando X‐ray diffraction
potassium‐ion batteries
Boosting the rate capability of multichannel porous TiO nanofibers with well-dispersed Cu nanodots and Cu-doping derived oxygen vacancies for sodium-ion batteries
期刊论文
Nano Research, 2019, 卷号: Vol.12 No.9, 页码: 2211-2217
作者:
Ying Wu
;
Zengxi Wei
;
Rui Xu
;
Yue Gong
;
Lin Gu
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/13
multichannel porous TiO2 nanofibers
Cu nanodots
Cu2+ doping
sodium ion batteries
density functional theory (DFT) calculations
High-efficiency helium separation through g-C2O membrane: A theoretical study
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: Vol.157, 页码: 1-5
作者:
Liu, Xuefeng
;
Chang, Xiao
;
Zhu, Lei
;
Li, Xiaofang
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/13
Helium separation
g-C2O membrane
Selectivity and permeance
DFT
Molecular dynamics simulations
Design, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety.
期刊论文
Bioorganic & medicinal chemistry, 2019
作者:
Yan, ZZ
;
Liu, AP
;
Ou, YC
;
Li, JM
;
Yi, HB
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/12/17
Antifungal activities
DFT calculation
Diflumetorim
Puccinia sorghi
Pyrimidinamine
Visible-Light-Triggered Release of Sulfonamides in MOF/Ag-Based Nanoparticle Composites: Performance, Mechanism, and DFT Calculations
期刊论文
ACS Applied Nano Materials, 2019, 卷号: Vol.2 No.1, 页码: 418-428
作者:
Xue-Yan Xu
;
Jing Zhang
;
Xudong Zhao
;
Huifen Fu
;
Chun Chu
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/12/17
desorption
mechanism
sulfonamides
UiO-66-NH2
visible-light-triggered
BiMO Semiconductors as Catalysts for Photocatalytic Decomposition of NO: A Combination of Experimental and DFT+U Study
期刊论文
ACS Sustainable Chemistry & Engineering, 2019, 卷号: Vol.7 No.2, 页码: 2811-2820
作者:
Jixing Liu
;
Lu Wang
;
Weiyu Song
;
Minjie Zhao
;
Jian Liu
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/17
Bi-based
catalyst
DFT+U
N2O
Photocatalytic
decomposition
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