scholarly journals Role of Density Functional Theory in “Ribocomputing Devices”

2019 ◽  
Author(s):  
Ruby Srivastava
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

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.

scholarly journals Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Quan V. Vo ◽  
Pham Cam Nam ◽  
Mai Van Bay ◽  
Nguyen Minh Thong ◽  
Nguyen Duc Cuong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Functional Theory

Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2Nanoparticles:  The Role of Sensitizer Protonation

2007 ◽  
Vol 129 (46) ◽  
pp. 14156-14157 ◽  
Author(s):  
Filippo De Angelis ◽  
Simona Fantacci ◽  
Annabella Selloni ◽  
Mohammad K. Nazeeruddin ◽  
Michael Grätzel
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Dependent Density
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