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On the identity of the radiation-induced stable alanine radical

(2010) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 12(31). p.8733-8736
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
Using periodic DFT calculations, it is concluded that the stable radiation-induced alanine radical most probably is the result of reductive deamination and protonation of the detached amino group, yielding an NH4+ ammonium ion and a negatively charged radical.
Keywords
density-functional calculations, hyperfine coupling-constants, space gaussian pseudopotentials, nuclear double-resonance, l-alpha-alanine, electron-spin-resonance, dft, single-crystals, epr, molecular environment

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Citation

Please use this url to cite or link to this publication:

Chicago
Pauwels, Ewald, Hendrik De Cooman, Michel Waroquier, Eli O Hole, and Einar Sagstuen. 2010. “On the Identity of the Radiation-induced Stable Alanine Radical.” Physical Chemistry Chemical Physics 12 (31): 8733–8736.
APA
Pauwels, Ewald, De Cooman, H., Waroquier, M., Hole, E. O., & Sagstuen, E. (2010). On the identity of the radiation-induced stable alanine radical. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(31), 8733–8736.
Vancouver
1.
Pauwels E, De Cooman H, Waroquier M, Hole EO, Sagstuen E. On the identity of the radiation-induced stable alanine radical. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2010;12(31):8733–6.
MLA
Pauwels, Ewald, Hendrik De Cooman, Michel Waroquier, et al. “On the Identity of the Radiation-induced Stable Alanine Radical.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.31 (2010): 8733–8736. Print.
@article{1027217,
  abstract     = {Using periodic DFT calculations, it is concluded that the stable radiation-induced alanine radical most probably is the result of reductive deamination and protonation of the detached amino group, yielding an NH4+ ammonium ion and a negatively charged radical.},
  author       = {Pauwels, Ewald and De Cooman, Hendrik and Waroquier, Michel and Hole, Eli O and Sagstuen, Einar},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keyword      = {density-functional calculations,hyperfine coupling-constants,space gaussian pseudopotentials,nuclear double-resonance,l-alpha-alanine,electron-spin-resonance,dft,single-crystals,epr,molecular environment},
  language     = {eng},
  number       = {31},
  pages        = {8733--8736},
  title        = {On the identity of the radiation-induced stable alanine radical},
  url          = {http://dx.doi.org/10.1039/c004380j},
  volume       = {12},
  year         = {2010},
}

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