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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 97, 1999 - Issue 6
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Original Articles

Density functional predictions for magnetizabilities and nuclear shielding constants

PHILIP J. WILSON Department of Chemistry, University of Cambridge, CB2 1EW, UK
,
ROGER D. AMOS Department of Chemistry, University of Cambridge, CB2 1EW, UK
&
NICHOLAS C. HANDY Department of Chemistry, University of Cambridge, CB2 1EW, UK
Pages 757-768 | Received 20 Jan 1999, Accepted 04 Jun 1999, Published online: 01 Sep 2009

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Tim Stauch, Brad Ganoe, Jonathan Wong, Joonho Lee, Adam Rettig, Jiashu Liang, Jie Li, Evgeny Epifanovsky, Teresa Head-Gordon & Martin Head-Gordon. (2021) Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species. Molecular Physics 119:21-22.
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S.F. Machado, G.G. Camiletti, A. Canal Neto, F.E. Jorge & Raquel S. Jorge. (2009) Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties. Molecular Physics 107:16, pages 1713-1727.
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B. Mothana, F. Ban, R.J. Boyd , A. Thompson & C.E. Hadden. (2005) The effect of electron-withdrawing groups on 15N and 13C chemical shifts: a density functional study on a series of pyrroles. Molecular Physics 103:6-8, pages 1113-1129.
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David J. Tozer . (2005) Nicholas Handy and density functional theory. Molecular Physics 103:2-3, pages 145-148.
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MARKJ. ALLEN & DAVIDJ. TOZER. (2002) Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory. Molecular Physics 100:4, pages 433-439.
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PHILIPJ. WILSON. (2001) Accurate non-relativistic density functional theory predictions for 77Se NMR shielding parameters. Molecular Physics 99:4, pages 363-367.
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James K. Harper & Robbie J. Iuliucci. 2006. Encyclopedia of Analytical Chemistry. Encyclopedia of Analytical Chemistry 1 37 .
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P.J Wilson, R.D Amos & N.C Handy. (2000) Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach. Journal of Molecular Structure: THEOCHEM 506:1-3, pages 335-342.
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D Case. (2000) Interpretation of chemical shifts and coupling constants in macromolecules. Current Opinion in Structural Biology 10:2, pages 197-203.
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Philip J. Wilson, Roger D. Amos & Nicholas C. Handy. (1999) Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach. Chemical Physics Letters 312:5-6, pages 475-484.
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