title: Limits and potentials of quantum chemical methods in modelling photosynthetic antennae.
abstract: Advances in electronic spectroscopies with femtosecond time resolution have provided new information on the excitonic processes taking place during the energy conversion in natural photosynthetic antennae. This has promoted the development of new theoretical protocols aiming at accurately describing the properties and mechanisms of exciton formation and relaxation. In this perspective, we provide an overview of the quantum chemical based approaches, trying to underline both the potentials of the methods and their weaknesses. In particular three main aspects will be analysed, the quantum mechanical description of excitonic parameters (site energies and couplings), the incorporation of environmental effects on these parameters through hybrid quantum/classical approaches, and the modelling of the dynamical coupling among such parameters and the vibrations of the pigment-protein complex.
authors: Dipartimento di Chimica e Chimica Industriale, University of Pisa, via G. Moruzzi 3, 56124 Pisa, Italy. Benedetta.mennucci@unipi.it.
authors: Sandro
authors: S
authors: Jurinovich
authors: Dipartimento di Chimica e Chimica Industriale, University of Pisa, via G. Moruzzi 3, 56124 Pisa, Italy. Benedetta.mennucci@unipi.it and Institute for Fluid Dynamics, Nanoscience and Industrial Mathematics, Universidad Carlos III de Madrid, Av. de la Universidad 30, E-28911 Leganés, Spain.
authors: Lucas
authors: L
authors: Viani
authors: Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain.
authors: Carles
authors: C
authors: Curutchet
authors: Dipartimento di Chimica e Chimica Industriale, University of Pisa, via G. Moruzzi 3, 56124 Pisa, Italy. Benedetta.mennucci@unipi.it.
authors: Benedetta
authors: B
authors: Mennucci
mesh_terms: D004735:Energy Transfer; D056004:Molecular Dynamics Simulation; D010788:Photosynthesis; D010799:Phycoerythrin / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory
chemical_list: C045714:phycoerythrin 545; D010799:Phycoerythrin