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Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Chloride vs Fluoride clusters

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Version 3 2019-05-01, 19:20
Version 2 2019-05-01, 19:13
Version 1 2019-05-01, 18:54
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posted on 2019-05-01, 19:20 authored by Ajay MuralidharanAjay Muralidharan, Lawrence PrattLawrence Pratt, Mangesh ChaudhariMangesh Chaudhari, Susan RempeSusan Rempe
Last 5 ps from a 10 ps molecular dynamics trajectory (T = 300 K) of anion-water clusters using atom-centered basis sets and density matrix propagation method (ADMP).

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    QCTanionsclustersADMPFluorideChlorideChemical Thermodynamics and EnergeticsComputational ChemistryQuantum ChemistrySolution ChemistryStatistical Mechanics in ChemistryTheoretical and Computational Chemistry not elsewhere classifiedThermodynamics and Statistical Physics

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