s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations

Journal of Physical Chemistry A

Volumn 108, Issue 11, 2004, Pages 2044-2052

  Odelius, Michael ^a   Kirchner, Barbara ^a   Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CALCULATIONS; COMPUTER SIMULATION; GROUND STATE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NITROGEN; PROBABILITY DENSITY FUNCTION; SOLUTIONS; SOLVENTS;

ELECTRONIC EXCITATION; KOHN-SHAM ORBITALS; SOLUTE SOLVENT INTERACTIONS; SOLVATION; TETRAZINE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

NITROGEN COMPOUNDS;

EID: 1642364755     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0368381     Document Type: Article

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