Insight into carbon deposition associated with NiCo/MgO catalyzed CH4/CO2 reforming by using density functional theory

2017 ◽  
Vol 423 ◽  
pp. 1080-1089 ◽  
Author(s):  
Hongyan Liu ◽  
Kai Li ◽  
Riguang Zhang ◽  
Lixia Ling ◽  
Baojun Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Deposition ◽  
Co2 Reforming ◽  
Functional Theory ◽  
Insight Into

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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