Combined QM/MM and classical molecular dynamics study of [Ru(bpy) 3]2+ in water

Journal of Physical Chemistry B

Volumn 113, Issue 22, 2009, Pages 7737-7744

  Moret, Marc Etienne ^a,b   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; MOLECULES; PHOTOEXCITATION; POSITIVE IONS; SOLVATION; SPHERES; WATER ANALYSIS;

BIPYRIDYL; BULK WATER; CLASSICAL FORCE FIELDS; CLASSICAL MOLECULAR DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; RELAXATION DYNAMICS; RU(BPY); SOLVATION SHELL; SOLVATION SPHERE; SPHERE MODEL; TRAJECTORY ANALYSIS; WATER MOLECULE; WATER RESIDENCE TIME;

DYNAMICS;

EID: 66549084483     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900147r     Document Type: Article

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