Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

Gerrit Schüürmann; Maurizio Cossi; Vincenzo Barone; Jacopo Tomasi

doi:10.1021/jp981922f

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

The Journal of Physical Chemistry A ◽

10.1021/jp981922f ◽

1998 ◽

Vol 102 (33) ◽

pp. 6706-6712 ◽

Cited By ~ 125

Author(s):

Gerrit Schüürmann ◽

Maurizio Cossi ◽

Vincenzo Barone ◽

Jacopo Tomasi

Keyword(s):

Ab Initio ◽

Carboxylic Acids ◽

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model

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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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Ab initio molecular dynamics with a continuum solvation model

The Journal of Chemical Physics ◽

10.1063/1.1528890 ◽

2003 ◽

Vol 118 (3) ◽

pp. 1089-1100 ◽

Cited By ~ 26

Author(s):

Hans Martin Senn ◽

Peter M. Margl ◽

Rochus Schmid ◽

Tom Ziegler ◽

Peter E. Blöchl

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model

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Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian

Journal of Computational Chemistry ◽

10.1002/jcc.20814 ◽

2007 ◽

Vol 29 (4) ◽

pp. 578-587 ◽

Cited By ~ 15

Author(s):

Flavio Forti ◽

Xavier Barril ◽

F. Javier Luque ◽

Modesto Orozco

Keyword(s):

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model

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Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model

Journal of the Brazilian Chemical Society ◽

10.5935/0103-5053.20150137 ◽

2015 ◽

Cited By ~ 3

Author(s):

Josefredo R. Pliego Jr.

Keyword(s):

Phase Separation ◽

Regular Solution ◽

Regular Solution Theory ◽

Continuum Solvation ◽

Solution Theory ◽

Solvation Model ◽

Continuum Solvation Model

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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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A simple polarizable continuum solvation model for electrolyte solutions

The Journal of Chemical Physics ◽

10.1063/1.3592372 ◽

2011 ◽

Vol 134 (20) ◽

pp. 204110 ◽

Cited By ~ 12

Author(s):

Adrian W. Lange ◽

John M. Herbert

Keyword(s):

Electrolyte Solutions ◽

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model ◽

Polarizable Continuum

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Effect of a Polar Environment on the Conformation of Phospholipid Head Groups Analyzed with the Onsager Continuum Solvation Model

The Journal of Physical Chemistry A ◽

10.1021/jp961640k ◽

1997 ◽

Vol 101 (16) ◽

pp. 2996-3004 ◽

Cited By ~ 14

Author(s):

Johan Landin ◽

Irmin Pascher ◽

Dieter Cremer

Keyword(s):

Continuum Solvation ◽

Solvation Model ◽

Polar Environment ◽

Continuum Solvation Model ◽

Head Groups

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Applicability of a continuum solvation model to the octanol water transfer: CFF91 based model for amino acids

Biopolymers ◽

10.1002/bip.360360505 ◽

1995 ◽

Vol 36 (5) ◽

pp. 599-605 ◽

Cited By ~ 1

Author(s):

A. B. Schmidt ◽

R. M. Fine

Keyword(s):

Amino Acids ◽

Water Transfer ◽

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model

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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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A combined discrete/continuum solvation model: Application to glycine

The Journal of Chemical Physics ◽

10.1063/1.481889 ◽

2000 ◽

Vol 113 (3) ◽

pp. 1104-1109 ◽

Cited By ~ 85

Author(s):

Pradipta Bandyopadhyay ◽

Mark S. Gordon

Keyword(s):

Continuum Solvation ◽

Solvation Model ◽

Model Application ◽

Continuum Solvation Model

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