Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling-Reference-Cited by-同舟云学术

Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling

Published:2010-08-10 Issue:9 Volume:6 Page:2669-2686
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Aquino Fredy¹,Govind Niranjan¹,Autschbach Jochen¹

Affiliation:

1. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, and William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 902 Battelle Blvd, P.O. Box 999, Mail Stop K8-91 Richland, Washington 99352

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct1002847

Reference101 articles.

1. Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs

2. Nuclear quadrupole resonance spectroscopy

3. Comparison ofab initioand density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data

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