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Something about us

The Theoretical Chemistry Group (TCG) is a research team of the Dipartimento di Scienze Chimiche (DiSC) at Università degli Studi di Padova. The team is active in several sectors of theoretical and computational chemistry, including:

  • computational magnetic and optical spectroscopies
  • in-silico investigation of functional molecular structures
  • molecular dynamics of macromolecules
  • exciton transport in chromophore networks
  • microfluidics
  • machine learning
  • quantum computing.

Research is focussed on diverse classes of model systems. In particular molecular dynamical properties need to be predicted accounting for the strong coupling with local environment. Therefore, the main lines of fundamental exploration at TGC deal with multiscale protocols and quantum stochastic approaches.
Our approaches combine molecular studies with phenomenological descriptions to understand the connections between different levels of analysis, from molecules (microscopic) through local structures (mesoscopic), to organized systems (macroscopic), to devise new synthetic strategies of novel functional materials of interest to industries, with potential application in the bio-medical. Computational efforts at TCG are made available to the scientific community in the form of open-source codes. In particular software tools for EPR and NMR observables have been made available through the Computational Chemistry Laboratory of the DiSC.

Where we are located

Dipartimento di Scienze Chimiche, Via Francesco Marzolo 1, Padova (35131 ), Italy