Quantum Mechanical Descriptors of Π-Conjugated Imidazolinone Compounds: A DFT Study

2020 ◽  
Vol 8 (1) ◽  
Keyword(s):  
Dft Study ◽  
Quantum Mechanical

A DFT study of the adsorption of glycine in the interlayer space of montmorillonite

2017 ◽  
Vol 19 (23) ◽  
pp. 14961-14971 ◽  
Author(s):  
Elizabeth Escamilla-Roa ◽  
F. Javier Huertas ◽  
Alfonso Hernández-Laguna ◽  
C. Ignacio Sainz-Díaz
Keyword(s):  
Interlayer Space ◽  
Dft Study ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
First Time

The adsorption of glycine on the surface of montmorillonite was observed for the first time by quantum mechanical calculations, finding zwitterions and glycinium cations.

Adsorption of As(OH)3on the (001) Surface of FeS2Pyrite:  A Quantum-mechanical DFT Study

2007 ◽  
Vol 111 (30) ◽  
pp. 11390-11396 ◽  
Author(s):  
Marc Blanchard ◽  
Kate Wright ◽  
Julian D. Gale ◽  
C. Richard A. Catlow
Keyword(s):  
Dft Study ◽  
Quantum Mechanical

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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