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QM/MM methods

This folder holds the following references to publications, sorted by year and author.

There are 3 references in this bibliography folder.


Biswas, PK and Gogonea, V (2005).
A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical–molecular-mechanical calculations
The Journal of Chemical Physics, 123(16):164114-9.


Laio, A, VandeVondele, J, and Rothlisberger, U (2002).
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
The Journal of Chemical Physics, 116(16):6941-6947.


Eichinger, M, Tavan, P, Hutter, J, and Parrinello, M (1999).
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
The Journal of Chemical Physics, 110(21):10452–10467.

 
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