MOLECOLAB

MOLECOLAB

Modelling Light
MOLECOLAB

MOLECOLAB

and Environment
MOLECOLAB

MOLECOLAB

in Complex Systems

New Article in the Journal of Chemical Physics

New Article in the Journal of Chemical Physics

The function of light-harvesting complexes is determined by a complex network of dynamic interactions among all the different components: the aggregate of pigments, the protein, and the surrounding environment. Complete...

New Article in Nature Communications

New Article in Nature Communications

Light-harvesting complexes can transfer excitation energy to the reaction centres when in a light-harvesting regime, and instead dissipate the absorbed light as heat when in a quenching regime induced under...

New Article on Molecular Physics

New Article on Molecular Physics

We present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimisation scheme for restricted open-shell Hartree–Fock (ROHF), restricted Hartree–Fock (RHF), and unrestricted Hartree–Fock...

logo soloMoLECoLab (Modeling Light & Environment in Complex Systems) is a research group at the Department of Chemistry of the University of Pisa. Our research mainly focuses on the development of multi-scale approaches based on the integration of quantum chemistry and classical models and their implementation in efficient computational codes.
The classical models combine continuum (IEFPCM, ddCOSMO) and polarizable MM (MMPol, AMOEBA) descriptions in a fully coupled way.
The main field of application of our methods is the simulation of light-driven processes in molecules or supramolecular aggregates embedded in complex environments going from biomatrices to composite systems where different “objects” of molecular, nano and mesoscopic scale are coupled together.

 

NEW VIDEO: LHCII

NEW VIDEO: LH2 hq

Molecolab
Dipartimento di Chimica e Chimica Industriale
Via Giuseppe Moruzzi, 13
56124 - Pisa, Italy

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