Document Detail


Proton defect solvation and dynamics in aqueous acid and base.
MedLine Citation:
PMID:  23037880     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Easy come, easy go: LEWIS, a new model of reactive and polarizable water that enables the simulation of a statistically reliable number of proton hopping events in aqueous acid and base at concentrations of practical interest, is used to evaluate proton transfer intermediates in aqueous acid and base (picture, left and right, respectively).
Authors:
Seyit Kale; Judith Herzfeld
Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural     Date:  2012-10-04
Journal Detail:
Title:  Angewandte Chemie (International ed. in English)     Volume:  51     ISSN:  1521-3773     ISO Abbreviation:  Angew. Chem. Int. Ed. Engl.     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-25     Completed Date:  2013-01-22     Revised Date:  2013-11-04    
Medline Journal Info:
Nlm Unique ID:  0370543     Medline TA:  Angew Chem Int Ed Engl     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  11029-32     Citation Subset:  IM    
Copyright Information:
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Affiliation:
Graduate Program in Biophysics and Structural Biology, Brandeis University, MS 009, 415 South Street, Waltham, MA, USA.
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MeSH Terms
Descriptor/Qualifier:
Diffusion
Hydroxides / chemistry*
Molecular Dynamics Simulation*
Onium Compounds / chemistry*
Protons*
Solubility
Water / chemistry
Grant Support
ID/Acronym/Agency:
R01 EB001035/EB/NIBIB NIH HHS; R01EB001035/EB/NIBIB NIH HHS
Chemical
Reg. No./Substance:
0/Hydroxides; 0/Onium Compounds; 0/Protons; 5046UKT60S/hydronium ion; 7732-18-5/Water; 9159UV381P/hydroxide ion
Comments/Corrections

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