@article{Megow2015, author = {Megow, J{\"o}rg}, title = {How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study}, series = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, volume = {16}, journal = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, number = {14}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1439-4235}, doi = {10.1002/cphc.201500326}, pages = {3101 -- 3107}, year = {2015}, abstract = {The computation of dispersive site energy shifts due to van der Waals interaction (London dispersion forces) was combined with mixed quantum-classical methodology to calculate the linear optical absorption spectra of large pheophorbide a (Pheo) dendrimers. The computed spectra agreed very well with the measurements considering three characteristic optical features occurring with increasing aggregate size: a strong line broadening, a redshift, and a low-energy shoulder. The improved mixed quantum-classical methodology is considered a powerful tool in investigating molecular aggregates.}, language = {en} }