First principles pKa calculations on carboxylic acids using the SMD solvation model: effect of thermodynamic cycle, model chemistry, and explicit solvent molecules.
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| Title: | First principles pKa calculations on carboxylic acids using the SMD solvation model: effect of thermodynamic cycle, model chemistry, and explicit solvent molecules. |
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| Authors: | Sutton CC; Department of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria 3010, Australia., Franks GV, da Silva G |
| Source: | The journal of physical chemistry. B [J Phys Chem B] 2012 Oct 04; Vol. 116 (39), pp. 11999-2006. Date of Electronic Publication: 2012 Sep 20. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
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