The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis-Reference-Cited by-同舟云学术

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The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

Published:2020-04-07 Issue:13 Volume:152 Page:134113
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Schnack-Petersen Anna Kristina¹^ORCID,Simmermacher Mats²^ORCID,Fasshauer Elke³^ORCID,Jensen Hans Jørgen Aa.⁴^ORCID,Sauer Stephan P. A.⁵^ORCID

Affiliation:

1. Department of Chemistry, Technical University of Denmark, Kgs. Lyngby, Denmark

2. School of Chemistry, University of Edinburgh, Edinburgh, United Kingdom

3. Department of Physics and Astronomy, Aarhus University, Aarhus, Denmark

4. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark

5. Department of Chemistry, University of Copenhagen, Copenhagen, Denmark

Funder

Villum Fonden FundRef identification ID:

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0002389

Reference60 articles.

1. Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

2. Mapping the Electronic Structure of the Blue Copper Site in Plastocyanin by NMR Relaxation

3. NMR Investigations of Clostridium pasteurianum Rubredoxin. Origin of Hyperfine 1H, 2H, 13C, and 15N NMR Chemical Shifts in Iron−Sulfur Proteins As Determined by Comparison of Experimental Data with Hybrid Density Functional Calculations

4. Investigating metal-binding in proteins by nuclear magnetic resonance

5. Transition moments and dynamic polarizabilities in a second order polarization propagator approach

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