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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03161a ◽

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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Hydrates of Copper Dichloride in Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

The Journal of Physical Chemistry A ◽

10.1021/jp909092p ◽

2009 ◽

Vol 113 (51) ◽

pp. 14029-14038 ◽

Cited By ~ 16

Author(s):

Fei-Fei Xia ◽

Hai-Bo Yi ◽

Dewen Zeng

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Model Investigation ◽

Functional Theory ◽

Polarized Continuum Model

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Binding selectivity of dibenzo-18-crown-6 for alkali metal cations in aqueous solution: A density functional theory study using a continuum solvation model

Chemistry Central Journal ◽

10.1186/1752-153x-6-84 ◽

2012 ◽

Vol 6 (1) ◽

Cited By ~ 19

Author(s):

Chang Min Choi ◽

Jiyoung Heo ◽

Nam Joon Kim

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Alkali Metal Cations ◽

Solvation Model ◽

Binding Selectivity ◽

Functional Theory

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On calculating reorganization energies for electrochemical reactions using density functional theory and continuum solvation models

Electrochimica Acta ◽

10.1016/j.electacta.2013.09.045 ◽

2013 ◽

Vol 113 ◽

pp. 536-549 ◽

Cited By ~ 7

Author(s):

Mihai Buda

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electrochemical Reactions ◽

Continuum Solvation ◽

Functional Theory ◽

Solvation Models ◽

Reorganization Energies

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Ionic solvation and association in LiCl aqueous solution: a density functional theory, polarised continuum model and molecular dynamics investigation

Molecular Physics ◽

10.1080/00268976.2013.860244 ◽

2013 ◽

Vol 112 (12) ◽

pp. 1710-1723 ◽

Cited By ~ 11

Author(s):

Jia-Jia Xu ◽

Hai-Bo Yi ◽

Hui-Ji Li ◽

Yun Chen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Functional Theory ◽

Ionic Solvation

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Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the SN2 Reaction of NO2-with CH3CH2Cl and CH3CH2Br in DMSO Solution

The Journal of Physical Chemistry A ◽

10.1021/jp074842x ◽

2007 ◽

Vol 111 (40) ◽

pp. 10068-10074 ◽

Cited By ~ 15

Author(s):

Eduard Westphal ◽

Josefredo R. Pliego

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Model Prediction ◽

Density Functional ◽

Dmso Solution ◽

Continuum Solvation ◽

Solvation Model ◽

Functional Theory ◽

Product Ratio ◽

Continuum Solvation Model

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

The Journal of Chemical Physics ◽

10.1063/1.476596 ◽

1998 ◽

Vol 109 (2) ◽

pp. 592-603 ◽

Cited By ~ 65

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

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Investigation of the Fe3+ centers in perovskite KMgF3 through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

Journal of Applied Physics ◽

10.1063/1.4928327 ◽

2015 ◽

Vol 118 (6) ◽

pp. 063903 ◽

Cited By ~ 2

Author(s):

Y. Emül ◽

D. Erbahar ◽

M. Açıkgöz

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Superposition Model ◽

Functional Theory ◽

Model Calculations ◽

Semi Empirical

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An Ab Initio and Density Functional Theory Study of Keto−Enol Equilibria of Hydroxycyclopropenone in Gas and Aqueous Solution Phase

The Journal of Physical Chemistry A ◽

10.1021/jp040513i ◽

2005 ◽

Vol 109 (18) ◽

pp. 4149-4153 ◽

Cited By ~ 15

Author(s):

S. W. Paine ◽

A. J. Kresge ◽

A. Salam

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Solution Phase ◽

Density Functional Theory Study ◽

Functional Theory

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Ab Initio and Density Functional Theory Study of Keto–Enol Equilibria of Deltic Acid in Gas and Aqueous Solution Phase: A Bimolecular Proton Transfer Mechanism

The Journal of Organic Chemistry ◽

10.1021/jo301575c ◽

2012 ◽

Vol 77 (19) ◽

pp. 8621-8626 ◽

Cited By ~ 7

Author(s):

Jovan M. Tadić ◽

Lai Xu

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Proton Transfer ◽

Ab Initio ◽

Density Functional ◽

Transfer Mechanism ◽

Solution Phase ◽

Density Functional Theory Study ◽

Functional Theory

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Hydrates of Cu2+and CuCl+in Dilute Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

The Journal of Physical Chemistry A ◽

10.1021/jp1000804 ◽

2010 ◽

Vol 114 (32) ◽

pp. 8406-8416 ◽

Cited By ~ 32

Author(s):

Fei-Fei Xia ◽

Hai-Bo Yi ◽

Dewen Zeng

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Model Investigation ◽

Functional Theory ◽

Polarized Continuum Model ◽

Dilute Aqueous Solution

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