A Theoretical Study of Supramolecular Aggregation of Polydopamine Tetramer Subunits in Aqueous Solution

2021 ◽  
pp. 107946
Author(s):  
Janchai Yana ◽  
Natthiti Chiangraeng ◽  
Piyarat Nimmanpipug ◽  
Vannajan Sanghiran Lee
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study ◽  
Supramolecular Aggregation

Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors

1996 ◽  
Vol 260 (1-2) ◽  
pp. 21-26 ◽  
Author(s):  
F.R. Tortonda ◽  
J.L. Pascual-Ahuir ◽  
E. Silla ◽  
I. Tuñón
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study

scholarly journals Mechanism and theory of d-glucopyranose homogeneous acid catalysis in the aqueous solution phase

2019 ◽  
Vol 21 (32) ◽  
pp. 17993-18011 ◽  
Author(s):  
Manik Kumer Ghosh ◽  
Mícheál Séamus Howard ◽  
Karla Dussan ◽  
Stephen Dooley
Keyword(s):  
Aqueous Solution ◽  
Acid Hydrolysis ◽  
Acid Catalysis ◽  
Theoretical Study ◽  
Solution Phase ◽  
Homogeneous Acid ◽  
Hydrolysis Of

Theoretical study of the mechanism of acid hydrolysis of β-d-glucopyranose in the aqueous solution.

scholarly journals Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
S. Tolosa ◽  
A. Hidalgo ◽  
J. A. Sansón
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Free Energy ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Infinite Dilution ◽  
Theoretical Study ◽  
Water Model ◽  
Dynamics Simulations ◽  
Hydrolysis Of

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described usingab initiosolute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.

Removal of Ag(I) from aqueous solution by thiourea-functionalized silica gel: experimental and theoretical study

2019 ◽  
Vol 151 ◽  
pp. 307-314 ◽  
Author(s):  
Zhendong Zhang ◽  
Xingrong Liu ◽  
Ke Wang ◽  
Yuzhong Niu ◽  
Hou Chen ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Silica Gel ◽  
Theoretical Study ◽  
Functionalized Silica

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution

Small ◽  
2016 ◽  
Vol 12 (44) ◽  
pp. 6134-6143 ◽  
Author(s):  
Susanna Monti ◽  
Vincenzo Carravetta ◽  
Hans Ågren
Keyword(s):  
Aqueous Solution ◽  
Adsorption Mechanism ◽  
Theoretical Study
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