First principle theory for pKaprediction at molecular level: Ph effects based on explicit solvent model

Journal of Physical Chemistry B

Volumn 113, Issue 30, 2009, Pages 10509-10514

  Kido, Kentaro ^a   Sato, Hirofumi ^a   Sakaki, Shigeyoshi ^b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; FREE ENERGY; IONIC STRENGTH; IONIZATION OF LIQUIDS; PROTONS; SOLUTIONS; STATISTICAL MECHANICS;

ACCURATE PREDICTION; ACIDIC AQUEOUS SOLUTION; AQUEOUS SOLUTIONS; DIELECTRIC CONTINUUM MODEL; EXPERIMENTAL DATA; EXPLICIT SOLVENTS; FIRST-PRINCIPLE; FIRST-PRINCIPLE THEORY; FREE ENERGY CHANGE; FREE-ENERGY DIFFERENCE; FUNDAMENTAL PROPERTIES; MOLECULAR LEVELS; MOLECULAR LIQUIDS; MOLECULAR THEORY; MOLECULAR-LEVEL THEORY; NUMBER DENSITY; PURE WATER; REFERENCE INTERACTION SITE MODELS; THREE-COMPONENT SYSTEM; TITRATION CURVES; VARIOUS PH;

PH EFFECTS;

EID: 67651235595     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903610p     Document Type: Article

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