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

Author(s)

Muhammad Faheem
Andreas Heyden, University of South Carolina - ColumbiaFollow

Document Type

Article

Subject Area(s)

Engineering, Chemical Engineering, Catalysis and Reaction Engineering

Publication Info

Postprint version. Published in Journal of Chemical Theory and Computation, Volume 10, Issue 8, 2014, pages 3354-3368.

Rights

© Journal of Chemical Theory and Computation, 2014, ACS Publications

Faheem, M., Heyden, A. (2014). Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces. Journal of Chemical Theory and Computation, 10(8), 3354-3368.

http://dx.doi.org/10.1021/ct500211w