Molecular dynamics is applied to analyze the association-dissociation process that takes place between contact and solvent-separated ion pairs for aqueous sodium chloride. A flexible single point charge model for water has ...

It is shown that the generalized equipartition theorem as applied to the momentum may fail, even though the usual conditions of validity are met. This failure is linked to the nature of the confining walls, with ideal walls ...

The reorientation of a water molecule is important for a host of phenomena, ranging over—in an only partial listing—the key dynamic hydrogen-bond network restructuring of water itself, aqueous solution chemical reaction ...

Solvation dynamics in liquid water is addressed via nonequilibrium energy-transfer pathways activated after a neutral atomic solute acquires a unit charge, either positive or negative. It is shown that the well-known ...

This series’ first installment introduced an approach to solvation dynamics focused on expressing the emission frequency shift (following electronic excitation of, and resulting charge change or redistribution in, a solute) ...

We extend, via a reformulation in terms of Poisson brackets, the method developed previously (Rey et al., J. Phys. Chem. A, 2009, 113, 8949) allowing analysis of the pathways of an excited molecule's ultrafast vibrational ...

A theoretical study of the water bend-to-libration energy transfer in liquid H2O has been performed by means of nonequilibrium classical molecular dynamics computer simulations. Attention has been focused on the time ...

The excess energy flow pathways during rotational and translational relaxation induced by rotational or translational excitation of a single molecule of and within each of four different neat liquids (H2O, MeOH, CCl4, and ...