RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants-Reference-Cited by-同舟云学术

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RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants

Published:2018-12-04 Issue:32 Volume:39 Page:2647-2666
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Schnack-Petersen Anna Kristina¹^ORCID,Haase Pi A. B.²^ORCID,Faber Rasmus³^ORCID,Provasi Patricio F.⁴^ORCID,Sauer Stephan P. A.¹^ORCID

Affiliation:

1. Department of Chemistry; University of Copenhagen; Copenhagen Denmark

2. Van Swinderen Institute; University of Groningen; Groningen The Netherlands

3. Department of Chemistry; Technical University of Denmark; Kgs. Lyngby Denmark

4. Department of Physics-IMIT; Northeastern University-CONICET; Corrientes Argentina

Funder

Consejo Nacional de Investigaciones Científicas y Técnicas

The World Academy of Sciences

Danish Center for Scientific Computing (DCSC)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25712/fullpdf

Reference64 articles.

1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

2. The quantum-chemical calculation of NMR indirect spin–spin coupling constants

3. Carbon-carbon spin-spin coupling constants: Practical applications of theoretical calculations

4. Iron—sulfur proteins: new roles for old clusters

5. Angular dependence of spin–spin coupling constants

Cited by 20 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds;The Journal of Chemical Physics;2024-02-08

2. Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants;Journal of Chemical Theory and Computation;2024-02-01

3. The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation;Magnetochemistry;2023-04-06

4. Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method;The Journal of Chemical Physics;2023-03-28

5. Extreme NMR shielding in fluoro-nitrogen cations;Physical Chemistry Chemical Physics;2023

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