Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics

Materials Research Society Symposium Proceedings

Volumn 1383, Issue , 2012, Pages 113-118

  Atta Fynn, Raymond ^a   Bylaska, Eric J ^a   De Jong, Wibe A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACTIVATION BARRIERS; BULK WATER; DENSITY FUNCTIONAL THEORIES (DFT); EXCHANGE MECHANISM; FIRST PRINCIPLES MOLECULAR DYNAMICS; FREE-ENERGY DIFFERENCE; HYDRATION NUMBER; HYDRATION SHELL; METADYNAMICS; REACTION COORDINATES; WATER DISSOCIATION; WATER EXCHANGE;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDRATION; MOLECULAR DYNAMICS; REACTION KINETICS; URANIUM; URANIUM ALLOYS;

FREE ENERGY;

EID: 84864883469     PISSN: 02729172     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1557/opl.2012.181     Document Type: Conference Paper

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