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Volumn 60, Issue 3, 1996, Pages 753-766

The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0003152062     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:3<753::AID-QUA4>3.0.CO;2-W     Document Type: Article
Times cited : (155)

References (83)
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    • G. A. Webb, Ed. Royal Society of Chemistry, London, and older volumes of this series
    • (a) C. J. Jameson, in Specialist Periodical Reports on NMR, G. A. Webb, Ed. (Royal Society of Chemistry, London, 1994), Vol. 24, and older volumes of this series.
    • (1994) Specialist Periodical Reports on NMR , vol.24
    • Jameson, C.J.1
  • 3
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    • Other recent reviews include [10, 19, 23]
    • (b) Other recent reviews include [10, 19, 23].
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    • 85033806094 scopus 로고
    • PhD Thesis Free University, Amsterdam, The Netherlands
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    • PhD Thesis Free University, Amsterdam, The Netherlands
    • (c) E. J. Baerends, PhD Thesis (Free University, Amsterdam, The Netherlands, 1973).
    • (1973)
    • Baerends, E.J.1
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    • An elegant formulation has, e.g., been given by Pople and co-workers
    • (a) An elegant formulation has, e.g., been given by Pople and co-workers:
  • 54
    • 85033831196 scopus 로고
    • PhD Thesis Technische Universität Dresden, Dresden, Germany, (in German)
    • (c) K. Friedrich, PhD Thesis (Technische Universität Dresden, Dresden, Germany, 1990) (in German).
    • (1990)
    • Friedrich, K.1
  • 58
    • 0004124784 scopus 로고
    • H. J. J. te Riele, T. J. Dekker, and H. A. van de Vorst, Eds. Elsevier, Amsterdam, The Netherlands
    • W. Ravenek, in Algorithms and Applications on Vector and Parallel Computers, H. J. J. te Riele, T. J. Dekker, and H. A. van de Vorst, Eds. (Elsevier, Amsterdam, The Netherlands, 1987).
    • (1987) Algorithms and Applications on Vector and Parallel Computers
    • Ravenek, W.1
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    • Internal Report, Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, (in Dutch)
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    • (1984) Fit Functions in the HFS Method
    • Krijn, J.1    Baerends, E.J.2
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    • erratum
    • (b) J. Perdew, Phys. Rev. B 34, 7406 (1986) (erratum).
    • (1986) Phys. Rev. B , vol.34 , pp. 7406
    • Perdew, J.1
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    • G. A. Webb, Ed. Royal Society of Chemistry, London
    • C. J. Jameson, in Specialist Periodical Reports on NMR, G. A. Webb, Ed. (Royal Society of Chemistry, London, 1994), Vol. 19, p. 1.
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    • Jameson, C.J.1
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    • J. Mason, Ed. Plenum Press, New York
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    • Rehder, D.1


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