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First-Principles Study of Aqueous Hydroxide Solutions

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journal contribution
posted on 2016-10-25, 16:36 authored by gloria tabacchigloria tabacchi, Bin Chen, Jung-Mee Park, Ivaylo Ivanov, Michael L. Klein, Michele Parrinello
Green open access version of the paper:
First-Principles Study of Aqueous Hydroxide Solutions
To be cited as:
J. Am. Chem. Soc. 2002, 124, 8534–8535
DOI: 10.1021/ja020350g
Link to the VoR: http://pubs.acs.org/doi/full/10.1021/ja020350g

Popular summary at: https://goo.gl/6mMWuP

This contribution was uploaded during the Open Access Week 2016 and is meant to be a little concrete step to put "Open in Action".

Funding

National Science Foundation CHE-9623017, Deutscher Akademischer Austauschdienst,

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    Keywords

    liquid wateracqueous solutionhydroxyl groupsfirst-principles molecular dynamicsmodeling and simulationsdensity functional theorycondensed matter physicsliquid systemsmolecular dynamicshydroxidesolvationHydroxide Hydrogen BondingHydroxide Water Clustersdynamical propertiesRadial distribution functionsOA Week 2016Chemical Sciences not elsewhere classifiedChemical Characterisation of MaterialsComputational ChemistryPhysical Chemistry not elsewhere classifiedRadiation and MatterSolution ChemistryTheoretical and Computational Chemistry not elsewhere classifiedCondensed Matter Modelling and Density Functional TheoryPhysical Sciences not elsewhere classifiedMolecular PhysicsQuantum ChemistryStructural Chemistry and Spectroscopy

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