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

Vyacheslav S. Bryantsev; Mamadou S. Diallo; Adri C. T. van Duin; William A. Goddard III

doi:10.1021/jp804373p

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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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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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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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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Quantum mechanical/molecular mechanical/continuum style solvation model: Time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4819139 ◽

2013 ◽

Vol 139 (8) ◽

pp. 084106 ◽

Cited By ~ 6

Author(s):

Nandun M. Thellamurege ◽

Fengchao Cui ◽

Hui Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Quantum Mechanical ◽

Solvation Model ◽

Functional Theory ◽

Dependent Density

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Modelling uranyl chemistry in liquid ammonia from density functional theory

Chemical Communications ◽

10.1039/c8cc05382k ◽

2018 ◽

Vol 54 (74) ◽

pp. 10431-10434

Author(s):

Nicolas Sieffert ◽

Amol Thakkar ◽

Michael Bühl

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Liquid Ammonia ◽

Continuum Solvation ◽

Free Energies ◽

Computationally Efficient ◽

Solvation Model ◽

Functional Theory ◽

Continuum Solvation Model ◽

Complexation Reactions

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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A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

Australian Journal of Chemistry ◽

10.1071/ch21196 ◽

2021 ◽

Author(s):

Victor Akpe ◽

Timothy J. Biddle ◽

Christian Madu ◽

Christopher L. Brown ◽

Tak H. Kim ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Model Systems ◽

Time Dependent ◽

Implicit Solvation ◽

Solvation Model ◽

Functional Theory ◽

Implicit Solvation Model ◽

Semi Empirical ◽

Dependent Density

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A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes

Canadian Journal of Chemistry ◽

10.1139/v03-137 ◽

2003 ◽

Vol 81 (10) ◽

pp. 1101-1107 ◽

Cited By ~ 1

Author(s):

Robert C Mawhinney ◽

Heidi M Muchall ◽

Jean Lessard

Keyword(s):

Density Functional Theory ◽

Theoretical Analysis ◽

Density Functional ◽

Density Functional Theory Method ◽

Hybrid Density Functional Theory ◽

Anomeric Effect ◽

Theory Method ◽

Solvation Model ◽

Functional Theory ◽

Hybrid Density Functional

The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.Key words: conformational analysis, methylenecyclohexanes, anomeric effect, unsaturation effect.

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