Now showing items 1-9 of 9

    • Reorientation and allied dynamics in water and aqueous solutions 

      Laage, Damien; Stirnemann, Guillaume; Sterpone, Fabio; Rey Oriol, Rosendo; Hynes, James T. (2011)
      Article
      Restricted access - publisher's policy
      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: 1: ultrafast energy fluxes 

      Rey Oriol, Rosendo; Hynes, James T. (2015-01-30)
      Article
      Open Access
      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 ...
    • Solvation dynamics in liquid water: III: energy fluxes and structural changes 

      Rey Oriol, Rosendo; Hynes, James T. (2017-02-16)
      Article
      Open Access
      In previous installments it has been shown how a detailed analysis of energy fluxes induced by electronic excitation of a solute can provide a quantitative understanding of the dominant molecular energy flow channels ...
    • Solvation dynamics in water: 2. Energy fluxes on excited- and ground-state surfaces 

      Rey Oriol, Rosendo; Hynes, James T. (2016-11-03)
      Article
      Open Access
      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) ...
    • Solvation dynamics in water: 4: on the initial regime of solvation relaxation 

      Rey Oriol, Rosendo; Hynes, James T. (2020-09-03)
      Article
      Open Access
      It is shown, by means of numerical and analytic work, that initial molecular momenta play little significant role in the initial fast solvation relaxation that follows electronic excitation of, and charge creation for, a ...
    • Tracking energy transfer from excited to accepting modes : application to water bend vibrational relaxation 

      Rey Oriol, Rosendo; Hynes, James T. (2012)
      Article
      Open Access
      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 ...
    • Translational versus rotational energy flow in water solvation dynamics 

      Rey Oriol, Rosendo; Hynes, James T. (2017-09-01)
      Article
      Open Access
      Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration ...
    • Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water 

      Ingrosso, Francesca; Rey Oriol, Rosendo; Elsaesser, Thomas; Hynes, James T. (2009-06-18)
      Article
      Restricted access - publisher's policy
      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 ...
    • Ultrafast librational relaxation of H2O in liquid water 

      Petersen, Jakob; Möller, Klaus Braagaard; Rey Oriol, Rosendo; Hynes, James T. (2013-04-25)
      Article
      Restricted access - publisher's policy
      The ultrafast librational (hindered rotational) relaxation of a rotationally excited H2O molecule in pure liquid water is investigated by means of classical nonequilibrium molecular dynamics simulations and a power and ...