Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion

Magnetic Resonance in Chemistry

Volumn 43, Issue SPEC. ISS., 2005, Pages

  Asher, James R ^a   Doltsinis, Nikos L ^b   Kaupp, Martin ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Aqueous benzosemiquinone and benzoquinone; Bioradicals; Car Parrinello molecular dynamics simulations; Density functional theory; Electronic g tensor; EPR spectroscopy; Hydrogen bonding

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE SPECTROSCOPY; GASES; IONS; MOLECULAR DYNAMICS; TENSORS; TRAJECTORIES;

AQUEOUS BENZOSEMIQUINONE AND BENZOQUINONE; BENZOQUINONES; BIORADICAL; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC G-TENSORS; EPR SPECTROSCOPY; G TENSORS; GAS-PHASES; SEMIQUINONES;

HYDROGEN BONDS;

EID: 27644433928     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1669     Document Type: Article

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