Tentative structures for the radiation-induced radicals in crystalline β-D-fructose using density functional theory

Journal of Physical Chemistry A

Volumn 106, Issue 51, 2002, Pages 12340-12348

  Pauwels, Ewald ^a   Lahorte, Philippe ^b   Vanhaelewyn, Gauthier ^a   Callens, Freddy ^a   De Proft, Frank ^c   Geerlings, Paul ^c   Waroquier, Michel ^a  

^a GHENT UNIVERSITY   (Belgium)

^b EUROPEAN PATENT OFFICE   (Germany)

^c FREE UNIVERSITY OF BRUSSELS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; CRYSTALLINE MATERIALS; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; FREE RADICALS; HAMILTONIANS; MATRIX ALGEBRA; MOLECULES; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; TENSORS;

ELECTRON NUCLEAR DOUBLE RESONANCE; HYDROXY METHYL GROUP; HYPERFINE TENSOR; NUCLEAR SPIN MAGNETIC MOMENTS; RADIATION INDUCED RADICAL;

FRUCTOSE;

EID: 0037180867     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0264174     Document Type: Article

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