Theoretical and Computational Chemistry

Theoretical and Computational Chemistry

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The researchers of the ThC2-Lab laboratory of the Secondary Office of Pisa develop new theoretical and computational models and methods for application to the study of systems and processes relevant to the chemistry and biology of materials, with a completely dynamic description of the phenomena under investigation. Among the main activities and fields of application should be remembered:

  • Study of the optical properties of molecular dyes in complex environments, in solution or in natural/synthetic polymeric matrix, of the photochemical and photobiological behavior of DNA segments and natural pigments;
  • Study of model systems for solar cells sensitized with dyes and artificial photosynthesis;
  • Simulation of the structure, growth and properties of metal nanoclusters and nanalloys, both free and as colloidal and supported systems for heterogeneous catalysis;
  • Study of low-dimensional (2D) oxide-based materials;
  • Simulation of anchoring of molecular and biological fragments on clusters and heterogeneous surfaces;
  • DFT, post-HF, hybrid QM/MM methods, plane wave approaches for solids, implicit and explicit solvation models, classical and quantum molecular dynamics (MD);
  • Development of open source codes shared with the scientific community.

The activities of the StructureReactivity&Recognition (SR&R) Group in  Sesto Fiorentino combine computational methodologies (DFT methods, QM/MM, classical and quantum molecular dynamics) with collaborative experimental approaches aiming at advancing knowledge on new sustainable processes and materials in the field of the Research Areas of Green Chemistry and Chemistry for Health. In this framework, the main topics concern:

  • Unraveling mechanistic details of chemical reactivity and designing new catalytic reactions  both in the field of metal-organic and biocatalysis;
  • Simulation of biological macromolecules interacting with cofactors (ions of 3d block and/or small organic molecules);
  • Characterization and modeling of weak interactions that drive supramolecular chemistry processes both in the solid state (e.g. crystals) and in the molecular recognition of biological systems;
  • Design of new functionalized 2D materials with inorganic and/or organic substrates for applications in (bio)catalysis and opto-electronics;
  • Applying structural biology and molecular tools (e.g. crystallographic databases) to determine and refine the atomic structure of macro-molecules and shed light on information that can be helpful to reveal and/or design (new) structure-function relationships.

Categories: Research Areas