Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-Octanol

Insook Park; Yun Hee Jang; Sungu Hwang; Doo Soo Chung

doi:10.1246/cl.2003.376

Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-Octanol

Insook Park
, Yun Hee Jang
, Sungu Hwang
, Doo Soo Chung

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

A Poisson-Boltzmann continuum solvation model coupled with ab initio quantum calculation was developed for 1-octanol. It was applied to the calculation of the solvation free energies of various solutes consisting of C, H, and O in 1-octanol and their 1-octanol/water partition coefficients.

Original language	English
Pages (from-to)	376-377
Number of pages	2
Journal	Chemistry Letters
Volume	32
Issue number	4
DOIs	https://doi.org/10.1246/cl.2003.376
State	Published - 5 Apr 2003

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10.1246/cl.2003.376

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title = "Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-Octanol",

abstract = "A Poisson-Boltzmann continuum solvation model coupled with ab initio quantum calculation was developed for 1-octanol. It was applied to the calculation of the solvation free energies of various solutes consisting of C, H, and O in 1-octanol and their 1-octanol/water partition coefficients.",

author = "Insook Park and Jang, \{Yun Hee\} and Sungu Hwang and Chung, \{Doo Soo\}",

year = "2003",

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T1 - Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-Octanol

AU - Park, Insook

AU - Jang, Yun Hee

AU - Hwang, Sungu

AU - Chung, Doo Soo

PY - 2003/4/5

Y1 - 2003/4/5

N2 - A Poisson-Boltzmann continuum solvation model coupled with ab initio quantum calculation was developed for 1-octanol. It was applied to the calculation of the solvation free energies of various solutes consisting of C, H, and O in 1-octanol and their 1-octanol/water partition coefficients.

AB - A Poisson-Boltzmann continuum solvation model coupled with ab initio quantum calculation was developed for 1-octanol. It was applied to the calculation of the solvation free energies of various solutes consisting of C, H, and O in 1-octanol and their 1-octanol/water partition coefficients.

UR - https://www.scopus.com/pages/publications/0038162334

U2 - 10.1246/cl.2003.376

DO - 10.1246/cl.2003.376

M3 - Article

AN - SCOPUS:0038162334

SN - 0366-7022

VL - 32

SP - 376

EP - 377

JO - Chemistry Letters

JF - Chemistry Letters

IS - 4

ER -

Poisson-Boltzmann continuum solvation models for nonaqueous solvents I. 1-Octanol

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