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Insights into the inhibition mechanism of a novel supramolecular complex towards the corrosion of mild steel in the condensate water: experimental and theoretical studies
期刊论文
RESEARCH ON CHEMICAL INTERMEDIATES, 2018, 卷号: 44, 期号: 10, 页码: 5711-5736
作者:
Fan, Baomin
;
Hao, Hua
;
Yang, Biao
;
Li, Yun
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/04/09
Cyclodextrin
Octadecylamine
Supramolecular Chemistry
Condensate Water
Mild Steel
Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations
期刊论文
JOURNAL OF APPLIED PHYSICS, 2018, 卷号: 124, 期号: 9
作者:
Mahmood, Asad
;
Shi, Gansehng
;
Sun, Jing
;
Liu, Jianjun
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2018/12/28
Computational research of Nin+1, Aln+1, AlnNi, AlnNi2 (n=1-7) clusters by density functional theory
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1088, 页码: 44-51
作者:
Wen, Jun-Qing
;
Zhang, Jian-Min
;
Chen, Guo-Xiang
;
Mang, Cheng-Ju
;
Wen, Zhen-Yi
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2018/05/31
Aluminum-nickel
Density functional theory
Structure
Stability
Magnetic properties
Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)(x)Ca1-xB6 solid solution: A first principles study
期刊论文
CERAMICS INTERNATIONAL, 2016, 卷号: 42, 期号: 6, 页码: 6632-6639
作者:
He, Jian
;
Luo, Kan
;
Qiao, Yingjie
;
He, Shihong
;
Zha, Xian-Hu
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2019/06/20
Mechanical Properties
First-principles
Calcium Hexaboride
Solid Solution
Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters
期刊论文
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 卷号: 34, 页码: 1487-1495
作者:
Wen Jun-Qing
;
Xu Wei-Feng
;
Liu Ke-Yang
;
Chen Guo-Xiang
;
Wen Zhen-Yi
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2018/05/31
density functional theory
AgnH2S (n=1 similar to 10) clusters
structures
stabilities
Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium
期刊论文
CORROSION SCIENCE, 2014, 卷号: 87, 页码: 366-375
作者:
Guo, Lei
;
Zhu, Shanhong
;
Zhang, Shengtao
;
He, Qiao
;
Li, Weihua
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2015/06/11
Mild steel
Acid solutions
Modelling studies
Acid inhibition
Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 卷号: 117, 期号: 46, 页码: 11711-11724
作者:
Shemesh, Dorit
;
Lan, Zhenggang
;
Gerber, R. Benny
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  |  
浏览/下载:19/0
  |  
提交时间:2014/03/21
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
期刊论文
current pharmaceutical design, 2013, 卷号: 19, 期号: 12, 页码: 2293-2307
作者:
Fu, Ting
;
Jin, Zhong
;
Xiu, Zhilong
;
Li, Guohui
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  |  
浏览/下载:13/0
  |  
提交时间:2015/11/09
Binding free energy
charge model
drug design
Magnetic and electronic structural properties of the GdGa7N 8 cluster
会议论文
8th International Conference on Thin Film Physics and Applications, TFPA 2013, Shanghai, China, September 20, 2013 - September 23, 2013
作者:
Fang, Yanbian
;
Zhou, Bofan
;
Huang, Yan
;
Zeng, Yijie
;
Lu, Aijiang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/01/20
Gallium alloys
Binding energy
Chemical bonds
Density functional theory
Gadolinium
Magnetic moments
Magnetic properties
Thin films
Bonding characteristics
Electronic structural properties
Geometric optimization
HOMO-LUMO gaps
Mulliken charges
Spin moments
Spin-polarized density functional theory
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