Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts-Reference-Cited by-同舟云学术

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Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

Published:2024-03-08 Issue:11 Volume:128 Page:2253-2271
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Schattenberg Caspar Jonas¹,Kaupp Martin²^ORCID

Affiliation:

1. Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP), Robert-Roessle-Str. 10, 13125 Berlin, Germany

2. Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany

Funder

Deutsche Forschungsgemeinschaft

Studienstiftung des Deutschen Volkes

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c08507

Reference104 articles.

1. Calculation of NMR and EPR Parameters

2. Jacob’s ladder of density functional approximations for the exchange-correlation energy

3. Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants

4. Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants

5. Quantitative prediction of gas-phase O17 nuclear magnetic shielding constants

Cited by 1 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. Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density;Accounts of Chemical Research;2024-06-21

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