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

Spin Density ◽

Radical Anion ◽

Density Functional ◽

Functional Study ◽

Paramagnetic Resonance ◽

Density Functional Study ◽

Resonance Parameters ◽

Density Distributions ◽

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):

Density Functional ◽

Functional Study ◽

Paramagnetic Resonance ◽

Density Functional Study ◽

Resonance Parameters ◽

Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters: Density Functional Study of Quinone Radical Anion−Solvent Interactions

Journal of the American Chemical Society ◽

10.1021/ja0392014 ◽

2004 ◽

Vol 126 (10) ◽

pp. 3280-3290 ◽

Cited By ~ 84

Author(s):

Sebastian Sinnecker ◽

Eduard Reijerse ◽

Frank Neese ◽

Wolfgang Lubitz

Keyword(s):

Hydrogen Bond ◽

Radical Anion ◽

Density Functional ◽

Double Resonance ◽

Functional Study ◽

Electron Nuclear Double Resonance ◽

Paramagnetic Resonance ◽

Solvent Interactions ◽

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):

Concanavalin A ◽

Density Functional ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Density Functional Methods ◽

Functional Methods ◽

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 ◽

Active Site ◽

Density Functional ◽

Broken Symmetry ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Resonance Parameters ◽

Manganese Catalase ◽

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 ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Resonance Parameters ◽

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):

Density Functional ◽

Copper Complexes ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

Nonlinear Properties ◽

Square Planar ◽

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):

Fine Structure ◽

Energy Levels ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

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):

Defect Structures ◽

Tetrahedral Symmetry ◽

Paramagnetic Resonance ◽

Resonance Parameters ◽

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 ◽

Density Functional ◽

Electron Paramagnetic Resonance Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

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):

Paramagnetic Resonance ◽

Resonance Parameters ◽