Paper Citing NAMD - Abstract
Zhu, Hui; May, Volkhard; Roeder, Beate; Madjet, Mohamed Ei-Amine; Renger, Thomas
The pheophorbide-a DAB dendrimer P-4 in solution: MD-simulations based studies of exciton states
CHEMICAL PHYSICS LETTERS, 444:118-124, AUG 17 2007
The conformations and collective electronic excitations of the dissolved butanediamine dendrimer to which four pheophorbide-a molecules have been covalently linked are discussed theoretically. Room-temperature MD simulations of the chromophore complex in methanol are carried out, and the exciton states formed along the nuclear trajectories are computed. The fluctuating exciton levels and respective oscillator strengths give rise to an inhomogeneously broadened absorbance which is also presented. The computations are based on an improved exciton model which takes into account the excitonic coupling by ab initio transition charges and considers a shift in chromophore transition energies by inter chromophore charge density couplings. (c) 2007 Elsevier B.V. All rights reserved.
