Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit-Reference-Cited by-同舟云学术

Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit

Published:2019-12-13 Issue:1 Volume:16 Page:314-325
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wodyński Artur¹,Kaupp Martin¹^ORCID

Affiliation:

1. Technische Universität Berlin, Institute of Chemistry, Theoretical Chemistry/Quantum Chemistry, Secr. C7, Strasse des 17 Juni 135, D-10623 Berlin, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00911

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1. Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

2. Density Functional Theory of Electronic Structure

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5. DENSITY FUNCTIONAL THEORY OF BIOLOGICALLY RELEVANT METAL CENTERS

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