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