Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces

Faheem, Muhammad; Heyden, Andreas

doi:10.1021/ct500211w

Title: Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces

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Authors:

Faheem, Muhammad ^[1]; Heyden, Andreas ^[1]

Department of Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, South Carolina 29208, United States

Publication Date:: Tue Jun 10 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1250384

Grant/Contract Number:: SC0007167

Resource Type:: Published Article

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Name: Journal of Chemical Theory and Computation Journal Volume: 10 Journal Issue: 8; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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                    Faheem, Muhammad, and Heyden, Andreas. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces.  United States: N. p., 2014. 
Web.  doi:10.1021/ct500211w.

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                    Faheem, Muhammad, & Heyden, Andreas. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces.  United States.  https://doi.org/10.1021/ct500211w

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                    Faheem, Muhammad, and Heyden, Andreas. Tue .  
"Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces".  United States.  https://doi.org/10.1021/ct500211w.

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@article{osti_1250384,

  title        = {Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces},

  author       = {Faheem, Muhammad and Heyden, Andreas},

  abstractNote = {},

  doi          = {10.1021/ct500211w},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 8,

  volume       = 10,

  place        = {United States},

  year         = {Tue Jun 10 00:00:00 EDT 2014},

  month        = {Tue Jun 10 00:00:00 EDT 2014}

}

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