Publications en collaboration avec des chercheurs 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