Publicaciones en colaboración con investigadores/as de Universidad Nacional de Quilmes (9)

2023

  1. NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 16, pp. 5356-5368

  2. Vibrational Funnels for Energy Transfer in Organic Chromophores

    Journal of Physical Chemistry Letters, Vol. 14, Núm. 20, pp. 4673-4681

2020

  1. Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

    Journal of Chemical Theory and Computation, Vol. 16, Núm. 12, pp. 7289-7298

  2. Vibrational energy redistribution during donor-acceptor electronic energy transfer: Criteria to identify subsets of active normal modes

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 33, pp. 18454-18466

2012

  1. Hybrid quantum/classical simulations of the vibrational relaxation of the amide i mode of N -methylacetamide in D2O solution

    Journal of Physical Chemistry B, Vol. 116, Núm. 9, pp. 2969-2980

2011

  1. Vibrational dynamics of polyatomic molecules in solution: Assignment, time evolution and mixing of instantaneous normal modes

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 769-782

2010

  1. Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide i mode of N -methylacetamide-D in liquid deuterated water

    Journal of Chemical Physics, Vol. 132, Núm. 22

  2. Molecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water

    Journal of Physical Chemistry A, Vol. 114, Núm. 43, pp. 11450-11461

1999

  1. Intramolecular vibrational redistribution and fragmentation dynamics of I2 ⋯ Nen (n=2-6) clusters

    Journal of Chemical Physics, Vol. 111, Núm. 1, pp. 239-244