Erratum: The role of the frontier orbitals in acid-base chemistry of organic amines probed by ab initio and chemometric techniques

2010 ◽  
Vol 111 (15) ◽  
pp. 4505-4505 ◽  
Author(s):  
Felipe A. La Porta ◽  
Regis T. Santiago ◽  
Teodorico C. Ramalho ◽  
Matheus P. Freitas ◽  
Elaine F. F. Da Cunha
Keyword(s):  
Ab Initio ◽  
Frontier Orbitals ◽  
Acid Base ◽  
Chemometric Techniques ◽  
Organic Amines

The role of the Frontier orbitals in acid-base chemistry of organic amines probed by ab initio and chemometric techniques

2010 ◽  
Vol 110 (11) ◽  
pp. 2015-2023 ◽  
Author(s):  
Felipe A. La Porta ◽  
Regis T. Santiago ◽  
Teodorico C. Ramalho ◽  
Matheus P. Freitas ◽  
Elaine F. F. Da Cunha
Keyword(s):  
Ab Initio ◽  
Frontier Orbitals ◽  
Acid Base ◽  
Chemometric Techniques ◽  
Organic Amines

Acid-base properties and supramolecular structure ofN-[(hydroxymethyl)triazolyl]triflamides: DFT, ab initio, and FTIR study

2016 ◽  
Vol 30 (5) ◽  
pp. e3623 ◽  
Author(s):  
Bagrat A. Shainyan ◽  
Nina N. Chipanina ◽  
Larisa P. Oznobikhina ◽  
Vladimir I. Meshcheryakov
Keyword(s):  
Ab Initio ◽  
Supramolecular Structure ◽  
Acid Base ◽  
Ftir Study ◽  
Base Properties

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

Ethanol conversion over Ga2O3-ZrO2 solid solution: empirical evidences of the reaction pathway, the surface acid–base property, and role of isolated gallium ion

2021 ◽  
Author(s):  
Takashi Yamamoto ◽  
Akihito Kurimoto ◽  
Riona Sato ◽  
Shoki Katada ◽  
Hirotaka Mine ◽  
...  
Keyword(s):  
Solid Solution ◽  
Reaction Pathway ◽  
Ethanol Conversion ◽  
Acid Base ◽  
Base Property ◽  
Temperature Range ◽  
Acid Base Property

Ethanol conversion by Ga2O3-ZrO2 solid solution was examined in the temperature range 573–773 K, and acetone/isobutene formation was confirmed under cofeeding of H2O vapor. The reaction pathway was empirically investigated...

On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation

2015 ◽  
Vol 467 ◽  
pp. 311-319 ◽  
Author(s):  
Pär A.T. Olsson ◽  
Kwadwo Kese ◽  
Anna-Maria Alvarez Holston
Keyword(s):  
Ab Initio
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