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Contact data |
Associate
Professor |
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Biography |
1976: Doctoral degree
in Chemistry, University of Pisa, Italy |
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Qualifications and awards |
1985: IBM-Data Systems Division President Award | |
Research interests |
- Quantum mechanical computations
of atoms, small molecules, molecular complexes and clusters (Hartree-Fock,
post-Hartree-Fock, Density Functionals) - Ab initio interaction potentials (2- and n-body) - Computer simulations of chemical systems using both quantum and statistical mechanics - Static, dynamic and thermodynamic properties of liquids, biomolecules and pharmacological molecules - Study of water in the gas (clusters), liquid (at different temperatures) and solid states. - Solvation studies of macromolecules (proteins and nucleic acids) - Computer Code development in quantum mechanics, Monte Carlo and Molecular Dynamics - Parallel processing applied to scientific computations. - Merging of Hartree-Fock and Heitler-London methods; the HF-HL Method, theory, program development and computational examples |
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Teaching experience and appointments |
1998-2002: Chemical Physics,
University of Insubria, Como. 1998-1999: Theoretical Chemistry, University of Insubria, Como. 2003-present: Computational Chemical Physics, University of Insubria, Como 2003-present : Molecular Mechanics, University of Insubria, Como 2003-present: Quantum Mechanics, University of Insubria, Como |
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Representative publications |
Carozzo, G. Corongiu, C.
Petrongolo and E. Clementi, J. Chem. Phys. 68, 787-793 (1978). Analytical
Potentials from ab-initio Computations for the Interaction Between
Biomolecules. IV. Water with Glycine and Serine Zwitterions. G. Corongiu, E. Clementi, E. Pretsch and W. Simon, J. Chem. Phys. 70, 1266-1274 (1979). Ab-initio Calculations of the Interaction of Ions with Neutral Ligands. Pair Potentials for Na+ /Ether/Thioether and Amide. E. Clementi, G. Corongiu, B. Jonsson and S. Romano, FEBS 100, 313-317 (1979). The Water Structure in the Active Cleft of Human Carbonic Anhydrase B. A Monte Carlo Simulation. E. Clementi and G. Corongiu, J. Chem. Phys. 72, 3979-3992 (1980). A Theoretical Study on the Water Structure for Nucleic Acids Bases and Bases Pairs in Solution at T=300 K. E. Clementi and G. Corongiu, Chem. Phys. Letters 90 (5), 359-363 (1982). Geometrical Basis Set for Molecular Computations. E. Clementi and G. Corongiu, J. Biological Physics 11, 33-42 (1983). Structure Aggregates of Water and Li+, Na+, K+ Counterions for Nucleic Acids in Solution. J. Detrich, G. Corongiu and E. Clementi, Chem. Phys. Letters 112, 426-430 (1984). Monte Carlo Liquid Water Simulation with Four-body Interactions Included. E. Clementi, G. Corongiu and J. Detrich, Comp. Phys. Comm. 37, 287-294 (1985).Parallelism in Computations in Quantum and Statistical Mechanics. M. Migliore, G. Corongiu, E. Clementi and G. Lie, J. Chem. Phys. 88, 7766 (1988).Monte Carlo Study of Free Energy of Hydration for Li+, Na+, K+, F-, and Cl-, with Ab-initio Potentials. G. Corongiu, Int. J. Quantum Chem. 42, 1209 (1991). Molecular Dynamics Simulation of Liquid Water Using a Polarizable and Flexible Potentials. M. Aida, G. Corongiu and E. Clementi. Int. J. Quantum Chem. 42, 1353 (1991).Ab Initio Force Field for Simulations of Proteins and Nucleic Acids. G. Corongiu and E. Clementi, J. Chem. Phys. 97, 2030 (1992). Liquid Water with an Ab Initio Potential. X-ray and Neutron Scattering from 238 K to 368K. F. Parak, H. Hartmann, M. Schmidt, G. Corongiu, and E. Clementi, Eur. Biophys. J. 21, 313 (1992). The Hydration Shell of Myoglobin. G. Corongiu and E. Clementi, J. Chem. Phys. 98, 4984 (1993). Molecular Dynamics Simulations with a Flexible and Polarizable Potential: Density of States for Liquid Water at Different Temperatures. F. Sciortino and G. Corongiu, Mol. Phys. 79, 547 (1993). Raman and Infrared Spectra in the 0-400 cm-1 Region for Hexagonal Ice: A Molecular Dynamics Simulation. D. Estrin, L. Paglieri, and G. Corongiu, Int. J. Quant. Chem. 56, 615 (1995). Solvent Effects in Density Functional Calculations of Uracil and Cytosine Tautomerism. G. Corongiu, R. Kelterbaum and E. Kochanski, J. Phys. Chem. 99, 8038 (1995).Theoretical Studies of H+(H2O)5. D. Estrin, L. Paglieri, G. Corongiu, and E. Clementi, J. Phys. Chem. 100, 8701 (1996). On Small Clusters of Water Molcules Using Density Functional Theory. V. Martorana, G. Corongiu, and M.U. Palma, Chem. Phys. Letters 254, 292 (1996).Correlated Solvent-Induced Forces on a protein at single residue resolution: relation to conformation, stability, dynamics and function. E. Clementi and G. Corongiu, Int. J. Quantum Chem. 62, 571 (1997). Note on the Atomic Correlation Energy. E. Clementi and G. Corongiu, Chem. Phys. Letters 282, 335 (1998). Molecular Correlation Energy with the HF-CC Method. V. Martorana, G. Corongiu, M.U. Palma, Proteins 32, 129 (1998). Interaction of Explicit Solvent with Hydrophobic/Philic/Charged Residues of a Protein-Residue Character Vs. Conformational Context. E. Clementi and G. Corongiu, J. Mol. Struc., Teo. Chem. 493, 1 (1999). Extention of the HF-CC Method to Weak and Very Weak Interactions. E. Clementi and G. Corongiu, J. Phys. Chem A, 105, 10379 (2001). Van der Waals Interactions for Helium, Neon and Argon with Naphthalene. E. Clementi and G. Corongiu, Int. J. Quantum Chem. 90, 1295 (2002). The HF-CC model for Atoms and Molecules. G. Corongiu and P. Nava, Int. J. Quantum Chem. 93, 395 (2003). Gas-Phase Geometries and Energies of bis(2,2'-Bipyridine) Interacting Either with Cu(I) or Ag(I): Computational Study. E. Clementi and G. Corongiu, Int. J. Quantum Chem. 105, 709 (2005). Comments on Computational Chemistry: From Diatomic Molecules to Large Biochemical Systems. G. Corongiu, Int. J. Quantum Chem. 105, 831 (2005). The HF-HL method: A Combination of Hartree-Fock and Heitler-London Approximations. |
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