Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods-Reference-Cited by-同舟云学术

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Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Published:2024-01-09 Issue:3 Volume:128 Page:670-686
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Franzke Yannick J.¹^ORCID,Bruder Florian¹^ORCID,Gillhuber Sebastian²^ORCID,Holzer Christof³^ORCID,Weigend Florian¹^ORCID

Affiliation:

1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany

2. Institute of Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, 76131 Karlsruhe, Germany

3. Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Straße 1, 76131 Karlsruhe, Germany

Funder

Deutsche Forschungsgemeinschaft

TURBOMOLE

Fonds der Chemischen Industrie

Volkswagen Foundation

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c07093

Reference203 articles.

1. Calculation of NMR and EPR Parameters

2. Perspective: Relativistic effects

3. Relativistic calculations of magnetic resonance parameters: background and some recent developments

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1. Application of the Adiabatic Connection Random Phase Approximation to Electron–Nucleus Hyperfine Coupling Constants;The Journal of Physical Chemistry A;2024-08-20

2. Beyond Electrons: Correlation and Self‐Energy in Multicomponent Density Functional Theory;ChemPhysChem;2024-05-29

3. Current density functional framework for spin–orbit coupling: Extension to periodic systems;The Journal of Chemical Physics;2024-05-08

4. Efficient treatment of relativistic effects with periodic density functional methods: Energies, gradients, and stress tensors;Physical Review B;2024-04-23

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