Density functional derived structures, spin density distribution and nucleus-independent chemical shifts of the chelated five-membered rings of nickel-dithiolene monoanions

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.04.011 ◽

2004 ◽

Vol 679 (1-2) ◽

pp. 115-120 ◽

Author(s):

Guoqun Liu ◽

Qi Fang ◽

Chunlei Wang

Keyword(s):

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Chemical Shifts ◽

Spin Density Distribution

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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 ◽

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 ◽

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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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 ◽

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 ◽

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 ◽

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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 ◽

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 ◽

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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Modification of Spin Density Distribution via Specific Hydrogen Bond Interactions: An Experimental, UHF, and Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja970801a ◽

1997 ◽

Vol 119 (29) ◽

pp. 6833-6836 ◽

Author(s):

Vincent M. Rotello

Keyword(s):

Hydrogen Bond ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Density Functional Study ◽

Hydrogen Bond Interactions

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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 ◽

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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Electron and Spin Density Distribution and the Physical Properties of Crystals

Uspekhi Fizicheskih Nauk ◽

10.3367/ufnr.0108.197212l.0765 ◽

1972 ◽

Vol 108 (12) ◽

pp. 765 ◽

Author(s):

N.N. Sirota

Keyword(s):

Physical Properties ◽

Density Distribution ◽

Spin Density ◽

Spin Density Distribution

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Spin density distribution in oxamato-type transition metal complexes

10.1016/j.poly.2006.09.075 ◽

2007 ◽

Vol 26 (9-11) ◽

pp. 1773-1775 ◽

Author(s):

Björn Bräuer ◽

Tobias Rüffer ◽

Reinhard Kirmse ◽

Jan Griebel ◽

Florian Weigend ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Density Distribution ◽

Spin Density ◽

Transition Metal Complexes ◽

Spin Density Distribution ◽

Type Transition

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