Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 761-769

  Van Speybroeck, V ^a   Pauwels, E ^a   Stevens, F ^a   Callens, F ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

Amino acids; Chalcogen defects; Magnetic resonance; Molecular dynamics; Radicals

Indexed keywords

AMINO ACIDS; ANNEALING; CRYSTAL DEFECTS; MAGNETIC RESONANCE; MOLECULAR DYNAMICS; ORGANIC CHEMICALS; PARAMAGNETIC MATERIALS; SUGAR (SUCROSE);

CHALCOGEN DEFECTS; MOLECULAR DYNAMIC SIMULATIONS; ORGANIC CRYSTALS; RADICALS;

CRYSTAL LATTICES;

EID: 13844299434     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20335     Document Type: Conference Paper

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