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Egger DA, Weissman S, Refaely-Abramson S, et al. Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. J Chem Theory Comput. 2014;10(5):1934-1952doi: 10.1021/ct400956h.
Egger, D. A., Weissman, S., Refaely-Abramson, S., Sharifzadeh, S., Dauth, M., Baer, R., Kümmel, S., Neaton, J. B., Zojer, E., & Kronik, L. (2014). Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. Journal of chemical theory and computation, 10(5), 1934-1952. https://doi.org/10.1021/ct400956h
Egger, David A, et al. "Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional." Journal of chemical theory and computation vol. 10,5 (2014): 1934-1952. doi: https://doi.org/10.1021/ct400956h
Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L. Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional. J Chem Theory Comput. 2014 May 13;10(5):1934-1952. doi: 10.1021/ct400956h. Epub 2014 Mar 25. PMID: 24839410; PMCID: PMC4020925.
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J Chem Theory Comput. 2014 May 13;10(5):1934-1952. doi: 10.1021/ct400956h. Epub 2014 Mar 25.

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

Journal of chemical theory and computation

David A Egger, Shira Weissman, Sivan Refaely-Abramson, Sahar Sharifzadeh, Matthias Dauth, Roi Baer, Stephan Kümmel, Jeffrey B Neaton, Egbert Zojer, Leeor Kronik

Affiliations

  1. Institute of Solid State Physics, Graz University of Technology , 8010 Graz, Austria ; Department of Materials and Interfaces, Weizmann Institute of Science , Rehovoth 76100, Israel.
  2. Department of Materials and Interfaces, Weizmann Institute of Science , Rehovoth 76100, Israel.
  3. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  4. Theoretical Physics IV, University of Bayreuth , 95440 Bayreuth, Germany.
  5. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University , 91904 Jerusalem, Israel.
  6. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States ; Department of Physics and Kavli Energy Nanosciences Institute, University of California , Berkeley, California 94720, United States.
  7. Institute of Solid State Physics, Graz University of Technology , 8010 Graz, Austria.

PMID: 24839410 PMCID: PMC4020925 DOI: 10.1021/ct400956h

Abstract

Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals has been recently suggested [Refaely-Abramson et al.

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