hyperfine coupling constants Recently Published Documents

Component Theory ◽

Two Component

Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110506 ◽

2021 ◽

pp. 110506

Author(s):

Anna M. Ferrari ◽

Khaled E. El-Kelany ◽

Francesco S. Gentile ◽

Maddalena D'Amore ◽

Eleonora Romeo ◽

...

Keyword(s):

Density Distribution ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Benchmarking Isotropic Hyperfine Coupling Constants Using (QTP) DFT functionals and Coupled Cluster Theory

The Journal of Chemical Physics ◽

10.1063/5.0069928 ◽

2021 ◽

Author(s):

Zachary Wayne Windom ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Isotropic Hyperfine Coupling Constants

Isotropic Hyperfine Coupling ◽

The effect of charge and spin state on the Infrared spectra and hyperfine coupling constants of point defects in Silicon

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413499 ◽

2021 ◽

pp. 413499

Author(s):

Alexander Platonenko ◽

Fabien Pascale ◽

Khaled E. El-Kelany ◽

Francesco Silvio Gentile ◽

Roberto Dovesi

Keyword(s):

Spin State ◽

Point Defects ◽

Infrared Spectra ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14 N hyperfine coupling constants of nitroxide radicals

Journal of Molecular Modeling ◽

10.1007/s00894-021-04913-y ◽

2021 ◽

Vol 27 (10) ◽

Author(s):

Oleg I. Gromov

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Dft Methods ◽

Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals

Journal of Molecular Modeling ◽

10.1007/s00894-021-04807-z ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Oleg I. Gromov

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Dft Methods ◽

Gallate semiquinone radical tri-anion. Experimental and theoretical studies of the 13C hyperfine coupling constants

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130663 ◽

2021 ◽

pp. 130663

Author(s):

Jens Arne Pedersen ◽

Jens Spanget-Larsen

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Semiquinone Radical ◽

Theoretical Studies ◽

Experimental And Theoretical Studies

Calculated hyperfine coupling constants of some sigma-type radicals

International Journal of Computational and Experimental Science and Engineering ◽

10.22399/ijcesen.750537 ◽

2020 ◽

Vol 6 (3) ◽

pp. 169-172

Author(s):

Fatih UCUN ◽

Sadun KÜÇÜK

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

ChemPhysChem ◽

10.1002/cphc.202000649 ◽

2020 ◽

Vol 21 (24) ◽

pp. 2667-2679

Author(s):

Rogelio J. Gómez‐Piñeiro ◽

Dimitrios A. Pantazis ◽

Maylis Orio

Keyword(s):

Wave Function ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Extraction of isotropic electron-nuclear hyperfine coupling constants of paramagnetic point defects from near-zero field magnetoresistance spectra via least squares fitting to models developed from the stochastic quantum Liouville equation

Journal of Applied Physics ◽

10.1063/5.0019875 ◽

2020 ◽

Vol 128 (12) ◽

pp. 124504

Author(s):

Elias B. Frantz ◽

Nicholas J. Harmon ◽

Stephen R. McMillan ◽

Stephen J. Moxim ◽

Michael E. Flatté ◽

...

Keyword(s):

Least Squares ◽

Point Defects ◽

Liouville Equation ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Zero Field ◽

Least Squares Fitting