Hybrid Density Functional Study of thep-Benzosemiquinone Anion Radical:  The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings

Patrick J. O'Malley

doi:10.1021/jp971238l

Hybrid Density Functional Study of thep-Benzosemiquinone Anion Radical: The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings

The Journal of Physical Chemistry A ◽

10.1021/jp971238l ◽

1997 ◽

Vol 101 (35) ◽

pp. 6334-6338 ◽

Cited By ~ 54

Author(s):

Patrick J. O'Malley

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

Anion Radical ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional ◽

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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A density functional study of the effect of orientation of hydrogen bond donation on the hyperfine couplings of benzosemiquinones: relevance to semiquinone–protein hydrogen bonding interactions in vivo

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00571-5 ◽

1998 ◽

Vol 291 (3-4) ◽

pp. 367-374 ◽

Cited By ~ 16

Author(s):

Patrick J O'Malley

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hydrogen Bonding Interactions ◽

Hyperfine Couplings

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Hybrid density functional study of optically active Er3+ centers in GaN

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201510269 ◽

2015 ◽

Vol 9 (12) ◽

pp. 722-725 ◽

Cited By ~ 3

Author(s):

Khang Hoang

Keyword(s):

Density Functional ◽

Optically Active ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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A Hybrid Density Functional Study of O−O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic Non-Heme Iron Complex

Inorganic Chemistry ◽

10.1021/ic035395c ◽

2004 ◽

Vol 43 (10) ◽

pp. 3277-3291 ◽

Cited By ~ 29

Author(s):

Tomasz Borowski ◽

Arianna Bassan ◽

Per E. M. Siegbahn

Keyword(s):

Phenyl Ring ◽

Density Functional ◽

Bond Cleavage ◽

Iron Complex ◽

Heme Iron ◽

Functional Study ◽

Density Functional Study ◽

Non Heme Iron ◽

Hybrid Density Functional ◽

Ring Hydroxylation

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A gradient-corrected density functional study of indole self-association through N–H⋯π hydrogen bonding

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00341-4 ◽

2001 ◽

Vol 339 (3-4) ◽

pp. 269-278 ◽

Cited By ~ 33

Author(s):

Ljupčo Pejov

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Self Association

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Electronic, magnetic and optical properties of C, N-doped TiO2 anatase: A hybrid density functional study

10.1063/1.5113233 ◽

2019 ◽

Author(s):

Pooja Basera ◽

Shikha Saini ◽

Ekta Arora ◽

Arunima Singh ◽

Saswata Bhattacharya

Keyword(s):

Optical Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Doped Tio2 ◽

Tio2 Anatase ◽

Hybrid Density Functional

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Hybrid density functional study on the electronic structures and properties of P3HT-PbS and P3HT-CdS hybrid interface for photovoltaic applications

Journal of Computational Chemistry ◽

10.1002/jcc.25378 ◽

2018 ◽

Vol 39 (24) ◽

pp. 1990-1999

Author(s):

Thao P. Nguyen ◽

Ji Hoon Shim

Keyword(s):

Electronic Structures ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Structures And Properties ◽

Photovoltaic Applications ◽

Hybrid Interface ◽

Hybrid Density Functional

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Hybrid Density Functional Study on Plutonium Dioxide

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013) ◽

10.7566/jpscp.3.017034 ◽

2014 ◽

Author(s):

Hiroki Nakamura ◽

Masahiko Machida

Keyword(s):

Density Functional ◽

Functional Study ◽

Plutonium Dioxide ◽

Density Functional Study ◽

Hybrid Density Functional

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A Hybrid Density Functional Study of Zigzag and Chiral Si Nanotubes

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.2487 ◽

2008 ◽

Vol 5 (4) ◽

pp. 464-475 ◽

Cited By ~ 12

Author(s):

Somilkumar J. Rathi ◽

Asok K. Ray

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Large Enhancement of Reactivity of Diels−Alder Reactions on a C(001)−(2×1) Surface: A Hybrid Density-Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp0028655 ◽

2001 ◽

Vol 105 (9) ◽

pp. 1813-1816 ◽

Cited By ~ 12

Author(s):

Yasuharu Okamoto

Keyword(s):

Density Functional ◽

Diels Alder ◽

Functional Study ◽

Density Functional Study ◽

Large Enhancement ◽

Hybrid Density Functional

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