Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions

Journal of Physical Chemistry Letters

Volumn 3, Issue 18, 2012, Pages 2588-2593

  Fulton, John L ^a   Bylaska, Eric J ^a   Bogatko, Stuart ^b   Balasubramanian, Mahalingam ^c   Cauët, Emilie ^b   Schenter, Gregory K ^a   Weare, John H ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

ATOMIC POTENTIAL; COMPLEX MECHANISMS; CORE POLARIZATION; COVALENCIES; DYNAMIC DISORDER; DYNAMICS SIMULATION; EXACT EXCHANGE; GENERAL THEORY; HIGH SPINS; HYDRATION SHELL; HYDRATION STRUCTURE; INTER-PARTICLE INTERACTION; MODEL FREE; PSEUDOPOTENTIALS; SCATTERING CALCULATIONS; SCATTERING REGIONS; STRUCTURAL MODELS; XAFS; XAFS MEASUREMENTS;

ASSOCIATION REACTIONS; CALCULATIONS; CHARGE TRANSFER; METAL IONS; MODEL STRUCTURES; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; SPIN DYNAMICS; TRANSITION METALS;

HYDRATION;

EID: 84866620557     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3008497     Document Type: Article

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