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Title: Improved Dielectric Solvation Model for Electronic Structure Calculations

This project was originally funded for the three year period from 09/01/2009 to 08/31/2012. Subsequently a No-Cost Extension was approved for a revised end date of 11/30/2013. The primary goals of the project were to develop continuum solvation models for nondielectric short-range interactions between solvent and solute that arise from dispersion, exchange, and hydrogen bonding. These goals were accomplished and are reported in the five peer-reviewed journal publications listed in the bibliography below. The secondary goals of the project included derivation of analytic gradients for the models, improvement of the cavity integration scheme, application of the models to the core-level spectroscopy of water, and several other miscellaneous items. These goals were not accomplished because they depended on completion of the primary goals, after which there was a lack of time for any additional effort.
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  1. Univ. of Notre Dame, IN (United States)
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Technical Report
Resource Relation:
Related Information: How Does Dielectric Solvation Affect the Size of an Ion?P. Cabral do Couto and D. M. ChipmanJ. Phys. Chem. A 2010, 114, 12788-12793Modeling Short-Range Contributions to Hydration Energies with Minimal ParameterizationA. Pomogaeva, D. W. Thompson, and D. M. ChipmanChem. Phys. Lett. 2011, 511, 161-165Field-Extremum Model for Short-Range Contributions to Hydration Free EnergyA. Pomogaeva and D. M. ChipmanJ. Chem. Theory Comp. 2011, 7, 3952-3960New Implicit Solvation Models for Dispersion and Exchange EnergiesA. Pomogaeva and D. M. ChipmanJ. Phys. Chem. A 2013, 117, 5812-5820Hydration Energy from a Composite Method for Implicit Representation of SolventA. Pomogaeva and D. M. ChipmanJ. Chem. Theory Comp. 2014, 10, 211-219
Research Org:
Univ. of Notre Dame, IN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
22 GENERAL STUDIES OF NUCLEAR REACTORS solvation thermodynamics; solvation modeling