Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model

We developed a computationally-efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia.

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Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model

The Journal of Physical Chemistry B ◽

10.1021/jp055473c ◽

2006 ◽

Vol 110 (15) ◽

pp. 7660-7665 ◽

Cited By ~ 22

Author(s):

Yun Hee Jang ◽

William A. Goddard

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Switch ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation 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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SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Journal of Chemical Theory and Computation ◽

10.1021/ct050164b ◽

2005 ◽

Vol 1 (6) ◽

pp. 1133-1152 ◽

Cited By ~ 288

Author(s):

Casey P. Kelly ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Water Clusters ◽

Continuum Solvation ◽

Free Energies ◽

Solvation Model ◽

Functional Theory ◽

Aqueous Solvation ◽

Solvation Free Energies ◽

Solute Water

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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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An efficient and simple approach for the synthesis of pyranopyrazoles using imidazole (catalytic) in aqueous medium, and the vibrational spectroscopic studies on 6-amino-4-(4′-methoxyphenyl)-5-cyano-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.033 ◽

2011 ◽

Vol 81 (1) ◽

pp. 431-440 ◽

Cited By ~ 67

Author(s):

Aisha Siddekha ◽

Aatika Nizam ◽

M.A. Pasha

Keyword(s):

Density Functional Theory ◽

Aqueous Medium ◽

Density Functional ◽

Spectroscopic Studies ◽

Simple Approach ◽

Functional Theory

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Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model

The Journal of Physical Chemistry A ◽

10.1021/jp804373p ◽

2008 ◽

Vol 112 (38) ◽

pp. 9104-9112 ◽

Cited By ~ 62

Author(s):

Vyacheslav S. Bryantsev ◽

Mamadou S. Diallo ◽

Adri C. T. van Duin ◽

William A. Goddard III

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Solvation Model ◽

Functional Theory

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