Insight into the structural characteristics of core-links and flat-aluminum tridecamers: A density functional theory study

2012 ◽  
Vol 41 (3) ◽  
pp. 1027-1032 ◽  
Author(s):  
Xiaoyan Jin ◽  
Wenjing Yang ◽  
Jie Tang ◽  
Yu Yan ◽  
Wenjing Shi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Characteristics ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

scholarly journals Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study

2020 ◽  
Vol 124 (5) ◽  
pp. 2968-2977 ◽  
Author(s):  
Thanh Ngoc Pham ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Do Ngoc Son ◽  
Ikutaro Hamada ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

Hydration of a sulfuric acid–oxalic acid complex: acid dissociation and its atmospheric implication

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48638-48646 ◽  
Author(s):  
Shou-Kui Miao ◽  
Shuai Jiang ◽  
Jiao Chen ◽  
Yan Ma ◽  
Yu-Peng Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfuric Acid ◽  
Oxalic Acid ◽  
Density Functional ◽  
Structural Characteristics ◽  
Acid Dissociation ◽  
Acid Complex ◽  
Functional Theory ◽  
Insight Into

We have investigated structural characteristics and thermodynamics of the hydration of a sulfuric acid–oxalic acid complex using density functional theory to gain insight into the ternary nucleation and its atmospheric implication.

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

2017 ◽  
Vol 19 (26) ◽  
pp. 17449-17460 ◽  
Author(s):  
Guixia Li ◽  
Lianming Zhao ◽  
Houyu Zhu ◽  
Xiuping Liu ◽  
Huifang Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Promotion Effect ◽  
Thiophene Hydrodesulfurization ◽  
Bond Scission ◽  
Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

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