Isodesmic reaction for pK a calculations of common organic molecules
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
http://link.springer.com/content/pdf/10.1007/s00214-012-1310-z.pdf
Reference51 articles.
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3. Casasnovas R, Fernández D, Ortega-Castro J, Frau J, Donoso J, Muñoz F (2011) Avoiding gas-phase calculations in theoretical pK a predictions. Theor Chem Acc 130:1–13
4. Takano Y, Houk KN (2005) Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules. J Chem Theory Comput 1:70–77
5. Cramer CJ, Truhlar DG (2008) A universal approach to solvation modeling. Acc Chem Res 41:760–768
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