Jacopo Tomasi

Tomasi photo

Email: tomasi@dcci.unipi.it

Theoretical Chemistry Professor, University of Pisa, Italy (Retired)
Libera Docenza degree-University of Pisa (1969)

Contribution to Gaussian:
Polarized Continuum Model (CPM) solvation methods

Research Interests

  • Methods to predict the properties of isolated and interacting molecules, and chemical reaction mechanisms.
  • Modeling of solvent effects to be used in combination with quantum descriptions of the solute at all the levels of the molecular quantum theory
  • Extensions of the solvation model to other condensed phases and applications including intermolecular interactions, reaction mechanisms, electronic processes, electric, magnetic, and chiral response functions of molecules and larger bodies.

Selected Publications

B. Mennucci , R. Cammi, J. Tomasi. "Analytical free energy second derivatives with respect to nuclear coordinates: a complete formulation for electrostatic continuum solvation models." J. Chem. Phys, 110 (1999) 6858.

R. Cammi, B. Mennucci, J. Tomasi." Nuclear magnetic shieldings in solution: gauge invariant atomic orbital calculation using the polarizable continuum model." J. Chem. Phys.,110 (1999) 7627.

243- J. Tomasi, M. Mennucci, E. Cances. "The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level." J. Mol. Struct. (Theochem) 464 (1999) 211.

S. Miertus, A.C. Nair, V. Frecer, E. Chiellini, F. Chiellini, R.. Solaro, J. Tomasi. "Modelling of b-cyclodextrin with L-a-aminoacids residues." J. Inclus. Phenom. Molec. Recogn. in Chem., 34 (1999) 60.

R. Cammi, B. Mennucci, J. Tomasi. "Second order Moller-Plesset analytical derivatives dor the Polarizable Continuum model using the relaxed density approach." J.Phys Chem A, 103 (1999) 9100.

J.Tomasi, R. Cammi, B. Mennucci. "Medium Effects on the Properties of Chemical Systems: an Overview of Recent Reformulations in the Polarizable Continuum Model (PCM)." Int. J. Quantum Chem., 75 (1999) 767.

B. Mennucci, R. Cammi, J. Tomasi. "Medium Effects on the Properties of Chemical Systems: Electric and magnetic Response of Donor-Acceptor Systems within the Polarizable Continuum Model." Int. J. Quantum Chem., 75 (1999) 783.

 

Last update: 12 May 2010