CORDIS Project
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This project develops a novel computer simulation technique to analyze the electronic structure of complex chemical systems, particularly those involving electron correlation. By combining Quantum Monte Carlo methods with other techniques, it aims to improve understanding of radical compounds and transition metal catal…
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…
UNIVERSITA DEGLI STUDI DI ROMA LA SAPIENZA
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Italy, L Aquila
Type: University / higher education
Activity type: Higher or Secondary Education Establishments
SME: No
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