Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamics

Physical Chemistry Chemical Physics

Volumn 5, Issue 12, 2003, Pages 2612-2618

  Doltsinis, Nikos L ^a,b   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROXYL GROUP; PHOSPHATE; SOLVENT;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; HYDROLYSIS; MOLECULAR DYNAMICS; PKA; PROTON TRANSPORT; REDUCTION; SIMULATION; SOLUTE; SOLVATION;

EID: 0037804173     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b301994b     Document Type: Article

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