Literature DB >> 23037880

Proton defect solvation and dynamics in aqueous acid and base.

Seyit Kale1, Judith Herzfeld.   

Abstract

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).
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Year:  2012        PMID: 23037880      PMCID: PMC3488342          DOI: 10.1002/anie.201203568

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


  17 in total

1.  The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

Authors:  Mark E Tuckerman; Dominik Marx; Michele Parrinello
Journal:  Nature       Date:  2002-06-27       Impact factor: 49.962

2.  Interaction between liquid water and hydroxide revealed by core-hole de-excitation.

Authors:  Emad F Aziz; Niklas Ottosson; Manfred Faubel; Ingolf V Hertel; Bernd Winter
Journal:  Nature       Date:  2008-09-04       Impact factor: 49.962

3.  A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions.

Authors:  Ivan S Ufimtsev; Andrey G Kalinichev; Todd J Martinez; R James Kirkpatrick
Journal:  Phys Chem Chem Phys       Date:  2009-08-27       Impact factor: 3.676

4.  Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton.

Authors:  Dominik Marx; Amalendu Chandra; Mark E Tuckerman
Journal:  Chem Rev       Date:  2010-04-14       Impact factor: 60.622

5.  Lewis-inspired representation of dissociable water in clusters and Grotthuss chains.

Authors:  Seyit Kale; Judith Herzfeld; Stacy Dai; Michael Blank
Journal:  J Biol Phys       Date:  2011-06-04       Impact factor: 1.365

6.  Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions.

Authors:  Sean T Roberts; Poul B Petersen; Krupa Ramasesha; Andrei Tokmakoff; Ivan S Ufimtsev; Todd J Martinez
Journal:  Proc Natl Acad Sci U S A       Date:  2009-07-31       Impact factor: 11.205

7.  Ultrafast vibrational and structural dynamics of the proton in liquid water.

Authors:  Sander Woutersen; Huib J Bakker
Journal:  Phys Rev Lett       Date:  2006-04-06       Impact factor: 9.161

8.  Ions in water: the microscopic structure of a concentrated HCl solution.

Authors:  A Botti; F Bruni; S Imberti; M A Ricci; A K Soper
Journal:  J Chem Phys       Date:  2004-10-22       Impact factor: 3.488

9.  Hydration and mobility of HO-(aq).

Authors:  D Asthagiri; Lawrence R Pratt; J D Kress; Maria A Gomez
Journal:  Proc Natl Acad Sci U S A       Date:  2004-04-29       Impact factor: 11.205

10.  Special pair dance and partner selection: elementary steps in proton transport in liquid water.

Authors:  Omer Markovitch; Hanning Chen; Sergei Izvekov; Francesco Paesani; Gregory A Voth; Noam Agmon
Journal:  J Phys Chem B       Date:  2008-07-16       Impact factor: 2.991

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  4 in total

1.  Transferable pseudoclassical electrons for aufbau of atomic ions.

Authors:  Solen Ekesan; Seyit Kale; Judith Herzfeld
Journal:  J Comput Chem       Date:  2014-04-21       Impact factor: 3.376

2.  Classical Molecular Dynamics with Mobile Protons.

Authors:  Themis Lazaridis; Gerhard Hummer
Journal:  J Chem Inf Model       Date:  2017-11-14       Impact factor: 4.956

3.  Surface Propensities of the Self-Ions of Water.

Authors:  Chen Bai; Judith Herzfeld
Journal:  ACS Cent Sci       Date:  2016-03-28       Impact factor: 14.553

4.  Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields.

Authors:  Chen Bai; Seyit Kale; Judith Herzfeld
Journal:  Chem Sci       Date:  2017-04-19       Impact factor: 9.825

  4 in total

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