Coupling molecular dynamics

Stanton, R. V., D. S. Hartsough, and K. M. Merz Jr. 1993. Calculation of Solvation Free Energies Using a Density Functional/Molecular Dynamics Coupled Potential. J. Phys. Chem. 97, 11868. 

R.V. Stanton, D.S. Hartsough, and K.M. Merz, Jr., Calculation of solvation free energies using a density fiinctional/molecular dynamics coupled potential, J. Phys. Chem., 97(1993), 11868-11870. 

Static Structure Based pK Prediction Methods Molecular Dynamics Coupled with Acid-Base Titration... 

MOLECULAR DYNAMICS COUPLED WITH ACID-BASE TITRATION... 

Baig, C. and Mavrantzas, V.G. (2009) Multiscale simulation of polymer melt viscoelasticity guided from nonequilibrium statistical thermodynamics atomistic nonequilibrium molecular dynamics coupled with Monte Carlo in an expanded statistical ensemble. Phys. Rev. B, 79, 144302. 

D. The Vibronic-Coupling Model Hamiltonian IV, Non-Adiabatic Molecular Dynamics... 

To demonstrate the basic ideas of molecular dynamics calculations, we shall first examine its application to adiabatic systems. The theory of vibronic coupling and non-adiabatic effects will then be discussed to define the sorts of processes in which we are interested. The complications added to dynamics calculations by these effects will then be considered. Some details of the mathematical formalism are included in appendices. Finally, examples will be given of direct dynamics studies that show how well the systems of interest can at present be treated. 

---