(Q50094857)

24 February 2018

title

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. (English)

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24 February 2018

Johannes Neugebauer

1

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Evert Jan Baerends

5

object named as

Evert Jan Baerends

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24 February 2018

author name string

Manuel J Louwerse

2

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24 February 2018

Paola Belanzoni

3

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24 February 2018

Tomasz A Wesolowski

4

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24 February 2018

language of work or name

English

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publication date

1 September 2005

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24 February 2018

Journal of Chemical Physics

published in

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24 February 2018

volume

123

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24 February 2018

page(s)

114101

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24 February 2018

issue

11

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24 February 2018

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals

cites work

1 reference

Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects

21 January 2018

1 reference

Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

Projector augmented-wave method

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds

21 January 2018

1 reference

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

21 January 2018

1 reference

Hydrogen-Bonding Effects on Free-Radical Properties

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2033749

1 reference

24 February 2018

release_e2ga3cddxjantm6gir5k7famce

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/e2ga3cddxjantm6gir5k7famce

mapped directly with Wikidata item

24 November 2022

based on heuristic

PubMed ID

16392545

1 reference

24 February 2018