Modelling uranyl chemistry in liquid ammonia from density functional theory

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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Density Functional Theory Study on Carbon Dioxide Absorption into Aqueous Solutions of 2-Amino-2-methyl-1-propanol Using a Continuum Solvation Model

The Journal of Physical Chemistry A ◽

10.1021/jp109851k ◽

2011 ◽

Vol 115 (14) ◽

pp. 3079-3086 ◽

Cited By ~ 74

Author(s):

Hidetaka Yamada ◽

Yoichi Matsuzaki ◽

Takayuki Higashii ◽

Shingo Kazama

Keyword(s):

Carbon Dioxide ◽

Density Functional Theory ◽

Aqueous Solutions ◽

Density Functional ◽

Density Functional Theory Study ◽

Continuum Solvation ◽

Carbon Dioxide Absorption ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation Model

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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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pKaValues of Guanine in Water: Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model

The Journal of Physical Chemistry B ◽

10.1021/jp020774x ◽

2003 ◽

Vol 107 (1) ◽

pp. 344-357 ◽

Cited By ~ 131

Author(s):

Yun Hee Jang ◽

William A. Goddard ◽

Katherine T. Noyes ◽

Lawrence C. Sowers ◽

Sungu Hwang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Water Density ◽

Continuum Solvation ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation Model ◽

Poisson Boltzmann

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b03907 ◽

2017 ◽

Vol 121 (24) ◽

pp. 4698-4706 ◽

Cited By ~ 32

Author(s):

Bishnu Thapa ◽

H. Bernhard Schlegel

Keyword(s):

Density Functional Theory ◽

Aqueous Medium ◽

Density Functional ◽

Continuum Solvation ◽

Solvation Model ◽

Functional Theory ◽

Pka Prediction ◽

Continuum Solvation Model

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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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Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

The Journal of Chemical Physics ◽

10.1063/5.0057506 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024117

Author(s):

Daniel Borgis ◽

Sohvi Luukkonen ◽

Luc Belloni ◽

Guillaume Jeanmairet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Bridge Functional

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Comparative density functional theory study on the relative gas phase enthalpies and free energies of formation for the mono- through hepta-halogenated (X=F, Cl, Br) anthraquinones

Nature Precedings ◽

10.1038/npre.2010.5153.1 ◽

2010 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Free Energies ◽

Functional Theory

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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

The Journal of Chemical Physics ◽

10.1063/1.4994912 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161716 ◽

Cited By ~ 26

Author(s):

Timothy T. Duignan ◽

Marcel D. Baer ◽

Gregory K. Schenter ◽

Chistopher J. Mundy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Hard Spheres ◽

Free Energies ◽

Functional Theory ◽

Solvation Free Energies ◽

Charged Hard Spheres

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