MOLECOLAB

MOLECOLAB

Modelling Light
MOLECOLAB

MOLECOLAB

and Environment
MOLECOLAB

MOLECOLAB

in Complex Systems

New Article in Chemical Science

New Article in Chemical Science

In our work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.

Seminar Oliviero Andreussi

Seminar Oliviero Andreussi

Dr. Oliviero Andreussi (Department of Physics, University of North Texas) will be visiting our group and give a seminar on Tuesday 18th June, h. 11.00, Aula 24 with the title:...

Seminar Modesto Orozco

Seminar Modesto Orozco

Prof. Modesto Orozco, Institute for Research in Biomedicine (IRB) of Barcellona, will be visiting our group and give a seminar on tuesday 14th, h. 15.30, Aula 20 with the title:...

 

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.

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

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