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Computational estimation of pKa values

Published:2015-03-24 Issue:3 Volume:5 Page:290-297
ISSN:1759-0876
Container-title:Wiley Interdisciplinary Reviews: Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Seybold Paul G.¹,Shields George C.²

Affiliation:

1. Departments of Chemistry and Biochemistry; Wright State University; Dayton OH USA

2. Department of Chemistry and College of Arts & Sciences; Bucknell University; Lewisburg PA USA

Funder

National Science Foundation

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Reference67 articles.

1. The great fallacy of the H+ ion and the true nature of H3O+;Giguère;J Chem Educ,1979

2. Self dissociation and protonic charge transport in water and ice;Eigen;Proc R Soc London Ser A,1958

3. Myths about the proton. The nature of H+ in condensed media;Reed;Acc Chem Res,2013

4. Die hydratation der polystyrol-sulfonsäure, eine IR-spektroskopische untersuchung;Zundel;Z Physik Chemie Nue Folge,1968

5. Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms;Shin;J Chem Phys,2006

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