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Electronic Structure of Chemical, Biochemical, and Biophysical Systems: Multiscale Approach with Electron Correlation

Objective

The currently available computational methods have often serious limitations to treat systems where electron correlation plays and important role. Many issues concerning the electronic structure of radicals, photoreceptors near-half-filled transition metals (Cr,Mo,Fe,Ni) are of paramount relevance in basic and applied research in Chemistry and Biochemistry, but still out of the capabilities of standard and conventional tools such as Density Functional Theory. On the other hand, post Hartree-Fock methods computationally more expensive and their application is limited to few atoms. The objective of the present proposal is to overcome these limitations and to develop and apply a multiscale, innovative and unconventional computer simulation technique to unravel the electronic properties of strongly correlated chemical and biochemical systems. The methodology is based on a combined approach between Quantum Monte Carlo (QMC), DFT and Molecular Mechanics. The proposed approach has a faster scaling of the calculation time with the system size N with respect others standard quantum chemistry methods of equivalent level (~ N4 vs ~ N7). es to address challenging open problems in the chemistry and biochemistry of radical compounds, photoreceptors, and transition metal catalysis and enzymatic activity. Application to photoreceptors include the study of the spectral properties of rhodopsin, the integral membrane protein responsible of the light detection in the retina. Applications on transition metal molecules will shed the light on the catalytic strategies of iron-based enzymes and their corresponding biomimetic compounds.

Field of science

  • /natural sciences/biological sciences/biochemistry
  • /medical and health sciences/clinical medicine/ophthalmology
  • /natural sciences/chemical sciences/physical chemistry/quantum chemistry
  • /natural sciences/chemical sciences/inorganic chemistry/metals
  • /natural sciences/biological sciences/biochemistry/biomolecules/proteins/enzymes

Call for proposal

ERC-2009-StG
See other projects for this call

Funding Scheme

ERC-SG - ERC Starting Grant

Host institution

UNIVERSITA DEGLI STUDI DI ROMA LA SAPIENZA
Address
Piazzale Aldo Moro 5
00185 Roma
Italy
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 600 000
Principal investigator
Leonardo Guidoni (Prof.)
Administrative Contact
Egidio Longo (Prof.)

Beneficiaries (2)

UNIVERSITA DEGLI STUDI DI ROMA LA SAPIENZA
Italy
EU contribution
€ 600 000
Address
Piazzale Aldo Moro 5
00185 Roma
Activity type
Higher or Secondary Education Establishments
Principal investigator
Leonardo Guidoni (Prof.)
Administrative Contact
Egidio Longo (Prof.)
UNIVERSITA DEGLI STUDI DELL'AQUILA
Italy
EU contribution
€ 600 000
Address
Piazza Santa Margherita 2
67100 L Aquila
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Franca De Nicola (Ms.)