Cover Image, Volume 36, Issue 2 | Zendy

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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.

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