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First-Principles Simulations of Aqueous Solutions

Journal Article · · Journal of Physics: Conference Series, vol. 78, no. 1, January 1, 2007, pp. 012065
Abstract not provided
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
984933
Report Number(s):
UCRL-JRNL-232936
Journal Information:
Journal of Physics: Conference Series, vol. 78, no. 1, January 1, 2007, pp. 012065, Journal Name: Journal of Physics: Conference Series, vol. 78, no. 1, January 1, 2007, pp. 012065
Country of Publication:
United States
Language:
English

References (29)

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Network equilibration and first-principles liquid water journal January 2004
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Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics:  Inhomogeneous Thin Layers of Dense Fluid journal May 2005
Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics journal October 2003
Effects of Confinement on Small Water Clusters Structure and Proton Transport journal October 2007
Large-scale first-principles molecular dynamics: moving from terascale to petascale computing journal September 2006
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X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions journal July 2005
Towards an assessment of the accuracy of density functional theory for first principles simulations of water journal January 2004
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics journal May 2005

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