Paper Citing NAMD - Abstract
Zhu, Hui; Roeder, Beate; May, Volkhard
Time and frequency resolved spontaneous emission from supramolecular pheophorbide-a complexes: A mixed quantum classical computation
CHEMICAL PHYSICS, 362:19-26, JUL 30 2009
A mixed quantum classical methodology is utilized to compute the time and frequency resolved emission spectrum of a chromophore complex dissolved in ethanol. The single complex is formed by a butanediamine dendrimer to which pheophorbide-a molecules are covalently linked. The electronic excitations are described in a Frenkel-exciton model treated quantum mechanically and all nuclear coordinates are described classically by carrying out room-temperature MD simulations. Starting with the full quantum formula for the emission spectrum, it is translated to the mixed quantum classical case and used to compute time resolved spectra up to 2 ns. To account for radiative decay the chromophore complex excited-state dynamics have to be described in a density matrix theory. While the full emission spectrum only reflects excited-state decay the introduction of partial spectra allows to uncover details of excitation energy redistribution among the chromophores. (C) 2009 Elsevier B.V. All rights reserved.
