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Eschenbach, Patrick, Artiukhin, Denis G., Neugebauer, Johannes (2022) Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach. The Journal of Physical Chemistry A, 126 (44) 8358-8368 doi:10.1021/acs.jpca.2c04959

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Reference TypeJournal (article/letter/editorial)
TitleReliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach
JournalThe Journal of Physical Chemistry A
AuthorsEschenbach, PatrickAuthor
Artiukhin, Denis G.Author
Neugebauer, JohannesAuthor
Year2022 (November 10)Volume126
Issue44
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c04959Search in ResearchGate
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Mindat Ref. ID15499105Long-form Identifiermindat:1:5:15499105:0
GUID0
Full ReferenceEschenbach, Patrick, Artiukhin, Denis G., Neugebauer, Johannes (2022) Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach. The Journal of Physical Chemistry A, 126 (44) 8358-8368 doi:10.1021/acs.jpca.2c04959
Plain TextEschenbach, Patrick, Artiukhin, Denis G., Neugebauer, Johannes (2022) Reliable Isotropic Electron-Paramagnetic-Resonance Hyperfine Coupling Constants from the Frozen-Density Embedding Quasi-Diabatization Approach. The Journal of Physical Chemistry A, 126 (44) 8358-8368 doi:10.1021/acs.jpca.2c04959
In(2022, November) The Journal of Physical Chemistry A Vol. 126 (44) American Chemical Society (ACS)

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Eschenbach, Patrick, Artiukhin, Denis G., Neugebauer, Johannes (2021) Multi-state formulation of the frozen-density embedding quasi-diabatization approach. The Journal of Chemical Physics, 155 (17) 174104pp. doi:10.1063/5.0070486
Artiukhin, Denis G., Neugebauer, Johannes (2018) Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations. The Journal of Chemical Physics, 148 (21). 214104pp. doi:10.1063/1.5023290
Artiukhin, Denis G., Eschenbach, Patrick, Neugebauer, Johannes (2020) Computational Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models from First Principles. The Journal of Physical Chemistry B, 124 (24) 4873-4888 doi:10.1021/acs.jpcb.0c02827
Artiukhin, Denis G., Jacob, Christoph R., Neugebauer, Johannes (2015) Excitation energies from frozen-density embedding with accurate embedding potentials. The Journal of Chemical Physics, 142 (23). 234101pp. doi:10.1063/1.4922429
Artiukhin, Denis G., Eschenbach, Patrick, Matysik, Jörg, Neugebauer, Johannes (2021) Theoretical Assessment of Hinge-Type Models for Electron Donors in Reaction Centers of Photosystems I and II as well as of Purple Bacteria. The Journal of Physical Chemistry B, 125 (12) 3066-3079 doi:10.1021/acs.jpcb.0c10656
Eschenbach, Patrick, Neugebauer, Johannes (2022) Subsystem density-functional theory: A reliable tool for spin-density based properties. The Journal of Chemical Physics, 157 (13) 130902 doi:10.1063/5.0103091
Dumont, Élise, Ferré, Nicolas (2011) Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions. The Journal of Physical Chemistry B, 115 (20). 6776-6783 doi:10.1021/jp2021566
Neugebauer, Johannes, Louwerse, Manuel J., Belanzoni, Paola, Wesolowski, Tomasz A., Baerends, Evert Jan (2005) Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. The Journal of Chemical Physics, 123 (11). 114101pp. doi:10.1063/1.2033749
Malkin, Vladimir G., Malkina, Olga L., Zhidomirov, Georgy M. (2017) Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways. The Journal of Physical Chemistry A, 121 (18). 3580-3587 doi:10.1021/acs.jpca.7b01833
Neugebauer, Johannes, Baerends, Evert Jan (2006) Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism. The Journal of Physical Chemistry A, 110 (28). 8786-8796 doi:10.1021/jp0622280
Wodyński, Artur, Kaupp, Martin (2019) Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin–Orbit Terms. The Journal of Physical Chemistry A, 123 (26). 5660-5672 doi:10.1021/acs.jpca.9b03979
 
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