Density Functional Calculations on Alanine-Derived Radicals:  Influence of Molecular Environment on EPR Hyperfine Coupling Constants

E. Pauwels; V. Van Speybroeck; P. Lahorte; M. Waroquier

doi:10.1021/jp0110657

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants

The Journal of Physical Chemistry A ◽

10.1021/jp0110657 ◽

2001 ◽

Vol 105 (38) ◽

pp. 8794-8804 ◽

Cited By ~ 23

Author(s):

E. Pauwels ◽

V. Van Speybroeck ◽

P. Lahorte ◽

M. Waroquier

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

ChemInform Abstract: Density Functional Calculations of g Values and Molybdenum Hyperfine Coupling Constants for a Series of Molybdenum(V) Oxyhalide Anions

ChemInform ◽

10.1002/chin.199803001 ◽

2010 ◽

Vol 29 (3) ◽

pp. no-no

Author(s):

J. SWANN ◽

T. D. WESTMORELAND

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

Density Functional Calculations of Isotropic Hyperfine Coupling Constants in .beta.-Ketoenolyl Radicals

The Journal of Physical Chemistry ◽

10.1021/j100086a011 ◽

1994 ◽

Vol 98 (35) ◽

pp. 8648-8652 ◽

Cited By ~ 17

Author(s):

Carlo Adamo ◽

Vincenzo Barone ◽

Alessandro Fortunelli

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Density functional calculations of isotropic hyperfine coupling constants of radical cations

The Journal of Chemical Physics ◽

10.1063/1.465457 ◽

1993 ◽

Vol 99 (12) ◽

pp. 9756-9763 ◽

Cited By ~ 51

Author(s):

Leif A. Eriksson ◽

Vladimir G. Malkin ◽

Olga L. Malkina ◽

Dennis R. Salahub

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Radical Cations ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Density Functional Calculations ofgValues and Molybdenum Hyperfine Coupling Constants for a Series of Molybdenum(V) Oxyhalide Anions

Inorganic Chemistry ◽

10.1021/ic961097m ◽

1997 ◽

Vol 36 (23) ◽

pp. 5348-5357 ◽

Cited By ~ 23

Author(s):

Jacob Swann ◽

T. David Westmoreland

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

Density Functional Calculations of 19-Electron Organometallic Molecules. A Comparison of Calculated and Observed Anisotropic Hyperfine Coupling Constants for the CpCo(CO)2-Anion. Implications for Determining Orbital Spin Populations from EPR Data

Journal of the American Chemical Society ◽

10.1021/ja971800l ◽

1998 ◽

Vol 120 (5) ◽

pp. 942-947 ◽

Cited By ~ 11

Author(s):

Dale A. Braden ◽

David R. Tyler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Anisotropic Hyperfine ◽

Organometallic Molecules ◽

Spin Populations ◽

Orbital Spin

Density Functional Calculations of Hyperfine Coupling Constants in Alanine-Derived Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp990942u ◽

1999 ◽

Vol 103 (33) ◽

pp. 6650-6657 ◽

Cited By ~ 27

Author(s):

Philippe Lahorte ◽

Frank De Proft ◽

Gauthier Vanhaelewyn ◽

Bert Masschaele ◽

Peter Cauwels ◽

...

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

Chemical Physics Letters ◽

10.1016/0009-2614(95)00163-x ◽

1995 ◽

Vol 235 (5-6) ◽

pp. 614-616 ◽

Cited By ~ 11

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Calculation of hyperfine coupling constants of radicals by density-functional theory

Physical Review A ◽

10.1103/physreva.48.1691 ◽

1993 ◽

Vol 48 (2) ◽

pp. 1691-1694 ◽

Cited By ~ 25

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree–Fock methods

The Journal of Chemical Physics ◽

10.1063/1.3417985 ◽

2010 ◽

Vol 132 (18) ◽

pp. 184107 ◽

Cited By ~ 11

Author(s):

Martin Kaupp ◽

Alexei V. Arbuznikov ◽

Andreas Heßelmann ◽

Andreas Görling

Keyword(s):

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Nitrogen And Phosphorus ◽

Hyperfine Coupling Constants ◽

Hartree Fock ◽

Exact Exchange

Density-functional-theory calculations of isotropic hyperfine coupling constants of radicals

Chemical Physics Letters ◽

10.1016/0009-2614(94)87112-4 ◽

1994 ◽

Vol 225 (4-6) ◽

pp. 462-466 ◽

Cited By ~ 13

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants