Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes

Zilvinas Rinkevicius; Katia Julia de Almeida; Olav Vahtras

doi:10.1063/1.2964102

Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes

The Journal of Chemical Physics ◽

10.1063/1.2964102 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064109 ◽

Cited By ~ 13

Author(s):

Zilvinas Rinkevicius ◽

Katia Julia de Almeida ◽

Olav Vahtras

Keyword(s):

Electron Paramagnetic Resonance ◽

Density Functional ◽

Copper Complexes ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Nonlinear Properties ◽

Square Planar ◽

Electron Paramagnetic

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Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0420-0 ◽

2008 ◽

Vol 120 (4-6) ◽

pp. 437-445 ◽

Cited By ~ 6

Author(s):

Sandra Schinzel ◽

Robert Müller ◽

Martin Kaupp

Keyword(s):

Electron Paramagnetic Resonance ◽

Concanavalin A ◽

Density Functional ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Density Functional Methods ◽

Functional Methods ◽

Electron Paramagnetic

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Comparison of Experimental and Broken Symmetry Density Functional Theory Calculated Electron Paramagnetic Resonance Parameters for the Manganese Catalase Active Site in the Superoxidized MnIII/MnIV State

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b11649 ◽

2018 ◽

Vol 122 (11) ◽

pp. 2881-2890 ◽

Cited By ~ 1

Author(s):

Nathan J. Beal ◽

Thomas A. Corry ◽

Patrick J. O’Malley

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Active Site ◽

Density Functional ◽

Broken Symmetry ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Resonance Parameters ◽

Manganese Catalase ◽

Electron Paramagnetic

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Density Functional Study of Electron Paramagnetic Resonance Parameters and Spin Density Distributions of Dicopper(I) Complexes with Bridging Azo and Tetrazine Radical-Anion Ligands

The Journal of Physical Chemistry A ◽

10.1021/jp057594i ◽

2006 ◽

Vol 110 (11) ◽

pp. 4021-4033 ◽

Cited By ~ 15

Author(s):

Christian Remenyi ◽

Roman Reviakine ◽

Martin Kaupp

Keyword(s):

Electron Paramagnetic Resonance ◽

Spin Density ◽

Radical Anion ◽

Density Functional ◽

Functional Study ◽

Paramagnetic Resonance ◽

Density Functional Study ◽

Resonance Parameters ◽

Density Distributions ◽

Electron Paramagnetic

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Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO2+Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp022297o ◽

2003 ◽

Vol 107 (11) ◽

pp. 1872-1878 ◽

Cited By ~ 42

Author(s):

Alexander C. Saladino ◽

Sarah C. Larsen

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Resonance Parameters ◽

Electron Paramagnetic

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Comparative Density-Functional Study of the Electron Paramagnetic Resonance Parameters of Amavadin

The Journal of Physical Chemistry B ◽

10.1021/jp045148+ ◽

2005 ◽

Vol 109 (9) ◽

pp. 4227-4233 ◽

Cited By ~ 12

Author(s):

Christian Remenyi ◽

Markéta L. Munzarová ◽

Martin Kaupp

Keyword(s):

Electron Paramagnetic Resonance ◽

Density Functional ◽

Functional Study ◽

Paramagnetic Resonance ◽

Density Functional Study ◽

Resonance Parameters ◽

Electron Paramagnetic

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Fine structure of energy levels and electron paramagnetic resonance parameters of Ni2+ doped in CsCdCl3

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2021.168216 ◽

2021 ◽

pp. 168216

Author(s):

Wang Fang ◽

Heng-Jie Chen ◽

Gang Zhang ◽

Hong-gang Liu

Keyword(s):

Electron Paramagnetic Resonance ◽

Fine Structure ◽

Energy Levels ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Electron Paramagnetic

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Investigations of the electron paramagnetic resonance parameters and defect structures for Cu2+ ions in BeO crystal with trigonally distorted tetrahedral symmetry

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2018.11.081 ◽

2019 ◽

Vol 475 ◽

pp. 234-239 ◽

Cited By ~ 1

Author(s):

Wang Fang ◽

Da-Xiao Yang ◽

Heng-Jie Chen ◽

Wen-De Cheng ◽

Wen-Chen Zheng

Keyword(s):

Electron Paramagnetic Resonance ◽

Defect Structures ◽

Tetrahedral Symmetry ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Electron Paramagnetic

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Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory

10.1063/1.5078894 ◽

2018 ◽

Author(s):

Halil Ugur Tasdemir ◽

Ercan Türkkan

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Examination of the electron paramagnetic resonance parameters and their pressure-induced shifts for the Mn2+ ion in Na2ZnCl4·3H2O

Materials Science and Engineering B ◽

10.1016/s0921-5107(01)00631-6 ◽

2001 ◽

Vol 86 (3) ◽

pp. 206-209

Author(s):

Lei Yu

Keyword(s):

Electron Paramagnetic Resonance ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Electron Paramagnetic

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Hybrid functional calculations of the Al impurity inαquartz: Hole localization and electron paramagnetic resonance parameters

Physical Review B ◽

10.1103/physrevb.85.014117 ◽

2012 ◽

Vol 85 (1) ◽

Cited By ~ 14

Author(s):

Roland Gillen ◽

John Robertson

Keyword(s):

Electron Paramagnetic Resonance ◽

Hybrid Functional ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Electron Paramagnetic ◽

Hole Localization

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