Density Functional Calculations Modelling the Spin Density Distribution, Hyperfine Couplings, and Hydrogen Bonding Environment of the Ascorbate (Vitamin C) Free Radical

Patrick J. O'Malley

doi:10.1021/jp013270s

Density Functional Calculations Modelling the Spin Density Distribution, Hyperfine Couplings, and Hydrogen Bonding Environment of the Ascorbate (Vitamin C) Free Radical

The Journal of Physical Chemistry B ◽

10.1021/jp013270s ◽

2001 ◽

Vol 105 (45) ◽

pp. 11290-11293 ◽

Cited By ~ 15

Author(s):

Patrick J. O'Malley

Keyword(s):

Hydrogen Bonding ◽

Free Radical ◽

Vitamin C ◽

Density Distribution ◽

Spin Density ◽

Density Functional Calculations ◽

Density Functional ◽

Spin Density Distribution ◽

Hyperfine Couplings

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Effect of Hydrogen Bonding on the Spin Density Distribution and Hyperfine Couplings of thep-Benzosemiquinone Anion Radical in Alcohol Solvents: A Hybrid Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp973032q ◽

1997 ◽

Vol 101 (50) ◽

pp. 9813-9817 ◽

Cited By ~ 30

Author(s):

Patrick J. O'Malley

Keyword(s):

Hydrogen Bonding ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Anion Radical ◽

Spin Density Distribution ◽

Functional Study ◽

Alcohol Solvents ◽

Hybrid Density Functional ◽

Hyperfine Couplings

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The Effect of Axial Mg Ligation on the Geometry and Spin Density Distribution of Chlorophyll and Bacteriochlorophyll Cation Free Radical Models: A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja010522u ◽

2001 ◽

Vol 123 (44) ◽

pp. 11042-11046 ◽

Cited By ~ 20

Author(s):

Patrick J. O'Malley ◽

Simon J. Collins

Keyword(s):

Free Radical ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Density Functional Study

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Hydrogen bonding and spin density distribution in the QB semiquinone of bacterial reaction centers and comparison with the QA site

Biochimica et Biophysica Acta (BBA) - Bioenergetics ◽

10.1016/j.bbabio.2012.06.091 ◽

2012 ◽

Vol 1817 ◽

pp. S30

Author(s):

E. Martin ◽

R.I. Samoilova ◽

K.V. Narasimhulu ◽

T.-J. Lin ◽

A. Baldansuren ◽

...

Keyword(s):

Hydrogen Bonding ◽

Density Distribution ◽

Spin Density ◽

Reaction Centers ◽

Spin Density Distribution ◽

Bacterial Reaction Centers

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Density Functional Studies of the Spin Density Distribution of the P865 Cation Radical in the Reaction Center ofRb sphaeroides

Biochemistry ◽

10.1021/bi801395s ◽

2008 ◽

Vol 47 (50) ◽

pp. 13261-13266 ◽

Cited By ~ 2

Author(s):

Benjamin Robotham ◽

Patrick J. O’Malley

Keyword(s):

Density Distribution ◽

Spin Density ◽

Reaction Center ◽

Density Functional ◽

Cation Radical ◽

Spin Density Distribution ◽

Functional Studies

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Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

Journal of Molecular Modeling ◽

10.1007/s00894-010-0671-2 ◽

2010 ◽

Vol 16 (10) ◽

pp. 1617-1623 ◽

Cited By ~ 18

Author(s):

Talgat M. Inerbaev ◽

Sudipta Seal ◽

Artëm E. Masunov

Keyword(s):

Oxygen Vacancy ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Vacancy Formation ◽

Functional Study ◽

Ceria Nanoparticles ◽

Density Functional Study ◽

Oxygen Vacancy Formation

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Spin-density distribution of the high T c p -O 2 N·C 6 F 4 ·CNSSN free radical studied by polarised neutron diffraction

Polyhedron ◽

10.1016/s0277-5387(03)00306-1 ◽

2003 ◽

Vol 22 (14-17) ◽

pp. 2301-2305 ◽

Cited By ~ 5

Author(s):

Javier Luzón ◽

Javier Campo ◽

Fernando Palacio ◽

Garry J McIntyre ◽

Andrés E Goeta ◽

...

Keyword(s):

Free Radical ◽

Neutron Diffraction ◽

Density Distribution ◽

Spin Density ◽

Spin Density Distribution

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Spin-Density Distribution, Conformation, and Hydrogen Bonding of the Redox-Active Tyrosine YZ in Photosystem II from Multiple-Electron Magnetic-Resonance Spectroscopies: Implications for Photosynthetic Oxygen Evolution

Journal of the American Chemical Society ◽

10.1021/ja00146a017 ◽

1995 ◽

Vol 117 (41) ◽

pp. 10325-10335 ◽

Cited By ~ 126

Author(s):

Cecilia Tommos ◽

Xiao-Song Tang ◽

Kurt Warncke ◽

Curtis W. Hoganson ◽

Stenbjoern Styring ◽

...

Keyword(s):

Hydrogen Bonding ◽

Magnetic Resonance ◽

Photosystem Ii ◽

Density Distribution ◽

Spin Density ◽

Oxygen Evolution ◽

Spin Density Distribution ◽

Photosynthetic Oxygen Evolution ◽

Redox Active ◽

Photosynthetic Oxygen

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Density Functional Theory Investigation of the Electronic Structure and Spin Density Distribution in Peroxyl Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp983514h ◽

1999 ◽

Vol 103 (11) ◽

pp. 1619-1626 ◽

Cited By ~ 17

Author(s):

Michael J. Raiti ◽

Michael D. Sevilla

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Peroxyl Radicals ◽

Functional Theory

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Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue Copper Proteins

The Journal of Physical Chemistry B ◽

10.1021/jp071745v ◽

2007 ◽

Vol 111 (28) ◽

pp. 8290-8304 ◽

Cited By ~ 45

Author(s):

Christian Remenyi ◽

Roman Reviakine ◽

Martin Kaupp

Keyword(s):

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Copper Proteins ◽

Blue Copper Proteins ◽

Blue Copper ◽

Density Functional Study ◽

Epr Parameters

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Electronic Structure Studies of the Spin Density Distribution of the QA Plastosemiquinone Free Radical of Photosystem II

Advanced Topics in Science and Technology in China - Photosynthesis Research for Food, Fuel and the Future ◽

10.1007/978-3-642-32034-7_8 ◽

2013 ◽

pp. 37-45

Author(s):

Tzu-Jen Lin ◽

Patrick J. O’Malley

Keyword(s):

Electronic Structure ◽

Free Radical ◽

Photosystem Ii ◽

Density Distribution ◽

Spin Density ◽

Spin Density Distribution

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