Calculation of the free energy of polarization: Quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters

Daan P. Geerke; Wilfred F van Gunsteren

doi:10.1021/jp0706477

Calculation of the free energy of polarization: Quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters

Daan P. Geerke
, Wilfred F van Gunsteren

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

Original language	English
Pages (from-to)	6425-6436
Journal	Journal of Physical Chemistry B
Volume	111
Issue number	23
DOIs	https://doi.org/10.1021/jp0706477
Publication status	Published - 14 Jun 2007

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10.1021/jp0706477

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Cite this

@article{61ac7ea3bd9048dc9dac520fd2656a80,

title = "Calculation of the free energy of polarization: Quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters",

author = "Geerke, \{Daan P.\} and \{van Gunsteren\}, \{Wilfred F\}",

year = "2007",

month = jun,

day = "14",

doi = "10.1021/jp0706477",

language = "English",

volume = "111",

pages = "6425--6436",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "23",

}

Calculation of the free energy of polarization: Quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters. / Geerke, Daan P.; van Gunsteren, Wilfred F.
In: Journal of Physical Chemistry B, Vol. 111, No. 23, 14.06.2007, p. 6425-6436.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - Calculation of the free energy of polarization: Quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters

AU - Geerke, Daan P.

AU - van Gunsteren, Wilfred F

PY - 2007/6/14

Y1 - 2007/6/14

U2 - 10.1021/jp0706477

DO - 10.1021/jp0706477

M3 - Article

SN - 1520-6106

VL - 111

SP - 6425

EP - 6436

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 23

ER -