Química Física
Departamento
Universidad Nacional de Quilmes
Quilmes, ArgentinaPublicacións en colaboración con investigadores/as de Universidad Nacional de Quilmes (9)
2023
-
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
-
Vibrational Funnels for Energy Transfer in Organic Chromophores
Journal of Physical Chemistry Letters, Vol. 14, Núm. 20, pp. 4673-4681
2020
-
Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm
Journal of Chemical Theory and Computation, Vol. 16, Núm. 12, pp. 7289-7298
-
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
-
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
-
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
-
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
-
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
-
Intramolecular vibrational redistribution and fragmentation dynamics of I2 ⋯ Nen (n=2-6) clusters
Journal of Chemical Physics, Vol. 111, Núm. 1, pp. 239-244