pKaCalculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model

2007 ◽  
Vol 111 (20) ◽  
pp. 4422-4430 ◽  
Author(s):  
Vyacheslav S. Bryantsev ◽  
Mamadou S. Diallo ◽  
William A. Goddard
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aliphatic Amines ◽  
Functional Theory ◽  
Continuum Solvent Model ◽  
Solvent Model ◽  
Poisson Boltzmann

scholarly journals Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution

2016 ◽  
Vol 45 (39) ◽  
pp. 15517-15522 ◽  
Author(s):  
Lindsay E. Roy ◽  
Leigh R. Martin
Keyword(s):  
Density Functional Theory ◽  
Theoretical Prediction ◽  
Stability Constants ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Coordination Environment ◽  
Continuum Solvent Model ◽  
Explicit Solvent ◽  
Solvent Model

Using Density Functional Theory calculations in combination with explicit solvent and a continuum solvent model, this work sets out to understand the coordination environment and relevant thermodynamics of La(iii)-lactate complexes.

Density Functional Theory of Interactions Between Charged Macroions in Solution

1989 ◽  
Vol 177 ◽  
Author(s):  
Mark J. Stevens ◽  
Mark O. Robbins
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
High Surface ◽  
Simple Explanation ◽  
Functional Theory ◽  
Charge Densities ◽  
Local Density Functional Theory ◽  
Poisson Boltzmann ◽  
Weighted Density Approximation

ABSTRACTWe apply density functional theory to the screened interactions between macroions in solution. The approach incorporates the strong correlations between screening ions at high densities, and reduces to the Poisson-Boltzmann equations at low densities. Local density functional theory results for the interactions between parallel planes are within ˜ 1% of Monte Carlo (MC) and inhomogeneous hypernetted chain (IHNC) values when the plane separation L ≥ 50Å. Non-local effects are important for divalent ions at small separations and high surface charge densities. A simple weighted density approximation qualitatively reproduces MC and IHNC results in this regime, and provides a simple explanation for the onset of attractive interactions between like-charged plates.

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