Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations

Author(s)

Andreas Heyden, University of South Carolina - ColumbiaFollow
Hai Lin
Donald G. Truhlar

Document Type

Article

Subject Area(s)

Engineering, Chemical Engineering, Other Chemical Engineering

Publication Info

Postprint version. Published in The Journal of Physical Chemistry B, Volume 111, Issue 9, 2007, pages 2231-2241.

© The Journal of Physical Chemistry B, 2007, American Chemical Society.

Heyden, A., Lin, H., Truhlar, D. G. (2007). Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations. The Journal of Physical Chemistry B, 111(9), 2231-2241.

http://dx.doi.org/10.1021/jp0673617