Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: Effects of regular and "T-stacked" hydrogen bonds

Journal of the American Chemical Society

Volumn 126, Issue 31, 2004, Pages 9854-9861

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

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR VIBRATIONS; NEGATIVE IONS; OXYGEN; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; PROTEINS; SOLUTIONS; SPECTROSCOPIC ANALYSIS; TENSORS;

G-TENSOR CALCULATIONS; PHOTOSYNTHETIC REACTION CENTERS; RADICAL ANIONS;

MOLECULAR DYNAMICS;

QUINONE DERIVATIVE;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; ELECTRON SPIN RESONANCE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PHOTOSYNTHESIS; PROTEIN INTERACTION; QUANTUM CHEMISTRY; VIBRATION;

BENZOQUINONES; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR;

EID: 3543127831     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0485053     Document Type: Article

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