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Cover Image, Volume 36, Issue 2
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23809
Subject(s) - cover (algebra) , citation , volume (thermodynamics) , image (mathematics) , computer science , chemistry , combinatorics , mathematics , artificial intelligence , physics , library science , quantum mechanics , mechanical engineering , engineering
Aqueous p K A values for hexa‐aqua complexes of first and second row transition metals are computed using a combination of quantum chemical and electrostatic methods. On page 69 (DOI: 10.1002/jcc.23764 ), Gegham Galstyan and Ernst‐Walter Knapp report the computed p K A values show very good agreement with measured p K A values with a root mean square deviation of 1 pH unit. Compared to previous approaches, the precision of the method is systematically improved.