scholarly journals Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

2005 ◽  
Vol 123 (12) ◽  
pp. 124101 ◽  
Author(s):  
Michael Filatov ◽  
Dieter Cremer
Keyword(s):  
Density Functional Theory ◽  
Crucial Role ◽  
Density Functional ◽  
Functional Theory ◽  
Spin Densities

Unraveling The Crucial Role of Spacer Ligand in Tuning Contact Properties in Metal−2D Perovskite Interfaces

2021 ◽  
Author(s):  
Zhuo Xu ◽  
Ming Chen ◽  
Shengzhong Frank Liu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Crucial Role ◽  
Density Functional ◽  
State Of The Art ◽  
Schottky Barriers ◽  
Device Performance ◽  
Functional Theory

The bonding and electronic properties of electrode−2D perovskite interfaces, which play crucial role in affecting device performance, are investigated based on state-of-the-art density functional theory. Schottky barriers are observed in...

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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