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Journal of Computational Chemistry
Article . 2016 . Peer-reviewed
License: CC BY NC
Data sources: Crossref
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Journal of Computational Chemistry
Article
License: CC BY NC
Data sources: UnpayWall
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PubMed Central
Article . 2016
Data sources: PubMed Central
DBLP
Article . 2016
Data sources: DBLP
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Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations

Authors: Heiner Schröder; Tobias Schwabe;

Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations

Abstract

We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para‐nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion coefficients correlate well with those obtained via the LoProp method. We show that these polarizabilities in conjunction with appropriately derived point charges are in good agreement with calculations employing static multipole moments up to quadrupoles and anisotropic polarizabilities for both computed systems. The (partial) use of these easily‐accessible parameters drastically reduces the computational effort to obtain accurate embedding potentials especially for proteins. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Average
Average
Top 10%
Green
hybrid