Expedited analysis of DFT outputs: introducing MOAnalyzer (Q51352486)

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scientific article published on 20 June 2012

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English	Expedited analysis of DFT outputs: introducing MOAnalyzer	scientific article published on 20 June 2012

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instance of

scholarly article

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Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

title

Expedited analysis of DFT outputs: introducing MOAnalyzer (English)

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stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

author

Serena DeBeer

series ordinal

2

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Serena DeBeer

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

author name string

Mario Ulises Delgado-Jaime

series ordinal

1

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

publication date

20 June 2012

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stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

published in

Journal of Computational Chemistry

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

volume

33

1 reference

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Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

issue

27

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

page(s)

2180-2185

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stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

cites work

Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: metal vs ligand oxidation in copper and nickel dithiolene complexes

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21 January 2018

Electronic structure of the peroxy intermediate and its correlation to the native intermediate in the multicopper oxidases: insights into the reductive cleavage of the o-o bond

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21 January 2018

Gabedit--a graphical user interface for computational chemistry softwares.

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reference URL

https://api.crossref.org/works/10.1002%2FJCC.23028

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21 January 2018

Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy

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21 January 2018

Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

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21 January 2018

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

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21 January 2018

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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21 January 2018

Identification of a single light atom within a multinuclear metal cluster using valence-to-core X-ray emission spectroscopy.

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retrieved

21 January 2018

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

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Crossref

reference URL

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retrieved

21 January 2018

Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

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21 January 2018

Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory

1 reference

stated in

Crossref

reference URL

https://api.crossref.org/works/10.1002%2FJCC.23028

retrieved

21 January 2018

Identifiers

DOI

10.1002/JCC.23028

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

DBLP publication ID

journals/jcc/Delgado-JaimeD12

1 reference

stated in

DBLP Dataset 2021-01-02

retrieved

28 January 2021

PubMed publication ID

22718497

1 reference

stated in

Europe PubMed Central

PubMed publication ID

22718497

retrieved

4 April 2018

reference URL

http://europepmc.org/abstract/MED/22718497

ResearchGate publication ID

227710350

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