scholarly journals Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

1998 ◽  
Vol 109 (2) ◽  
pp. 592-603 ◽  
Author(s):  
Francisco R. Tortonda ◽  
Juan-Luis Pascual-Ahuir ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
Francisco J. Ramı́rez
Keyword(s):  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Functional Theory ◽  
Model Calculations

Stabilization of glyphosate zwitterions and conformational/tautomerism mechanism in aqueous solution: insights from ab initio and density functional theory-continuum model calculations

2021 ◽  
Author(s):  
Outaf Fliss ◽  
Khaled Essalah ◽  
Arij Ben Fredj
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Continuum Model ◽  
Density Functional ◽  
Continuum Solvation ◽  
Functional Theory ◽  
Model Calculations ◽  
Conformational Interconversion ◽  
Solvation Models

Theoretical investigation of the conformational interconversion equilibria and the ZW ⇋ NE tautomerization process of glyphosate in an aqueous solution using IEFPCM and SMD continuum solvation models.

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