isotropic hyperfine coupling constants Recently Published Documents

DFT calculation of isotropic hyperfine coupling constants of spin adducts of 5,5-dimethyl-1-pyrroline-N-oxide in benzene and water

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.01.031 ◽

2017 ◽

Vol 1104 ◽

pp. 24-31

Author(s):

Makoto Yamaguchi

Keyword(s):

Hyperfine Coupling ◽

Dft Calculation ◽

Coupling Constants ◽

Isotropic Hyperfine Coupling Constants of Polyatomic Molecules

IUPAC Standards Online ◽

10.1515/iupac.73.0821 ◽

2016 ◽

Author(s):

Rudolf Janoschek

Keyword(s):

Hyperfine Coupling ◽

Polyatomic Molecules ◽

Coupling Constants ◽

Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

The Journal of Chemical Physics ◽

10.1063/1.4923436 ◽

2015 ◽

Vol 143 (1) ◽

pp. 011101 ◽

Cited By ~ 8

Author(s):

Dipayan Datta ◽

Jürgen Gauss

Keyword(s):

Unitary Group ◽

Hyperfine Coupling ◽

Open Shell ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Scheme ◽

Isotropic Hyperfine Coupling Constants ◽

Spin Densities

Modeling EPR parameters of nitrogen containing conjugated radical cations

RSC Advances ◽

10.1039/c5ra08758a ◽

2015 ◽

Vol 5 (77) ◽

pp. 62551-62562 ◽

Cited By ~ 8

Author(s):

L. Hermosilla ◽

P. Calle ◽

J. M. García de la Vega

Keyword(s):

Hyperfine Coupling ◽

Radical Cations ◽

Coupling Constants ◽

Epr Parameters ◽

DFT investigation on conjugated radical cations containing14N nucleus to obtain accurate isotropic hyperfine coupling constants.

VIBRATIONAL AVERAGING OF THE ISOTROPIC HYPERFINE COUPLING CONSTANTS FOR THE METHYL RADICAL

Proceedings of the 69th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2014.fa05 ◽

2014 ◽

Author(s):

Ahmad Adam ◽

Sergei Yurchenko ◽

Andrey Yachmenev ◽

Per Jensen

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Methyl Radical ◽

An electron paramagnetic resonance and density-functional theory study on the methyl isotropic hyperfine coupling constants in gamma-irradiated 2,6-di-tert-butyl-4-methylphenol

Radiation Effects and Defects in Solids ◽

10.1080/10420150.2012.756488 ◽

2013 ◽

Vol 168 (3) ◽

pp. 206-211 ◽

Cited By ~ 2

Author(s):

Ercan Türkkan ◽

Ömer Dereli ◽

Ülkü Sayın ◽

Recep Tapramaz

Keyword(s):

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Gamma Irradiated ◽

Isotropic Hyperfine Coupling Constants ◽

Electron Paramagnetic

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01443e ◽

2011 ◽

Vol 13 (2) ◽

pp. 696-707 ◽

Cited By ~ 11

Author(s):

Xing Chen ◽

Zilvinas Rinkevicius ◽

Zexing Cao ◽

Kenneth Ruud ◽

Hans Ågren

Keyword(s):

Hyperfine Coupling ◽

Zero Point ◽

Polyatomic Molecules ◽

Coupling Constants ◽

DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

Journal of Chemical Theory and Computation ◽

10.1021/ct1006136 ◽

2010 ◽

Vol 7 (1) ◽

pp. 169-179 ◽

Cited By ~ 26

Author(s):

L. Hermosilla ◽

J. M. García de la Vega ◽

C. Sieiro ◽

P. Calle

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Aromatic Radicals ◽

Effects of Restricted Rotations and Dynamic Averaging on the Calculated Isotropic Hyperfine Coupling Constants of thebis-Dimethyl andbis-Di(trifluoromethyl) Nitroxide Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp9076646 ◽

2009 ◽

Vol 113 (42) ◽

pp. 11435-11442 ◽

Cited By ~ 5

Author(s):

Saba M. Mattar ◽

Jacob Sanford

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽