Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory-Reference-Cited by-同舟云学术

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Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory

Published:2011-06-06 Issue:7 Volume:7 Page:2175-2188
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Autschbach Jochen¹,Patchkovskii Serguei²,Pritchard Ben¹

Affiliation:

1. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States

2. National Research Council of Canada, 100 Sussex Drive Ottawa, Ontario K1A 0R6, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200143w

Reference67 articles.

1. Atherton, N. M.Ellis Horwood Series in Physical Chemistry;Ellis Horwood, PTR Prentice Hall:New York, 1993; pp46–50, 210.

2. Rieger, P. H.Electron Spin Resonance. Analysis and Interpretation;The Royal Society of Chemistry:Cambridge, U.K., 2007; p3.

3. Abragam, A.; Bleaney, B.Electron Paramagnetic Resonance of Transition Ions;Clarendon Press:Oxford, U.K., 1970; pp133–216.

4. Perspective on Norman Ramsey’s theories of NMR chemical shifts and nuclear spin—spin coupling

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