Conformational equilibria of peroxynitrous acid in water: A first-principles molecular dynamics study

Journal of Physical Chemistry A

Volumn 104, Issue 27, 2000, Pages 6464-6469

  Doclo, Karel ^a   Rothlisberger, Ursula ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONFORMATIONS; ISOMERIZATION; MOLECULAR DYNAMICS; REACTION KINETICS; SOLVENTS; THERMODYNAMIC STABILITY; WATER;

DENSITY FUNCTIONAL THEORY (DFT); HELMHOLTZ ENERGIES; PEROXYNITROUS ACID;

NITRIC ACID;

EID: 0033702973     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0012193     Document Type: Article

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