Research Interests     

The research activity is rooted in the field of the development of theoretical methodologies for the study of chemical systems. Large effort is given to the development of computational codes.
The scientific activity focuses on:

1) Development of theoretical model and computational codes for the study of molecular systems in the presence of a solvating environment (treated by means of the Polarizable Continuum Model – PCM), with particular emphasis on the modeling of response and spectroscopic properties.

2)   Development of theoretical and computational methodologies for the study of high-order response properties of molecules to external electric and/or magnetic fields.

3) Development of theoretical and computational strategies for the study of structure and properties of polymeric materials with particular emphasis on collagen-based materials

  Selected Publications     

[1] C. Cappelli, S. Monti, G. Scalmani, V. Barone “On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation” J. Chem. Theory Comput., 5, 1660 (2010).

[2] A. Biancardi, C. Cappelli. B. Mennucci, R. Cammi “Towards a quantum-mechanical description of 2D-IR Spectra of solvated systems: the vibrational mode coupling within a Polarizable Continuum Model” J. Phys. Chem. B., 114, 4924 (2010).

[3] C. Cappelli ”Continuum solvation approaches to vibrational properties” in "Continuum Solvation Models in Chemical Physics: From Theory to Applications", B. Mennucci and R. Cammi, Eds., Wiley, Chichester, 2007, pp.167-179,ISBN: 9780470029381.

[4] C. Cappelli, B. Mennucci “Modelling the Solvation of Peptides. The case of (s)-N-Acetylproline Amide in Liquid Water” J. Phys. Chem. B, 112, 3441 (2008).

[5] A. Pucci, F. Donati, C. Cappelli, B. Mennucci, G. Ruggeri “Modulation of the Optical Response of Polyethylene Films containing Luminescent Perylene Chromophores” J. Phys. Chem. B, 112, 3668 (2008).

[6] B. Mennucci, C. Cappelli, C.A. Guido, J.Tomasi, R. Cammi “Structures and properties of electronically excited chomophores in solution from the polarizable continuum model coupled to the time-dependent density func tional theory”. J. Phys. Chem. A, 113, 3009 (2009).

[7] S. Monti, S. Bronco, C. Cappelli “Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach” J. Phys. Chem. B, 109, 11389 (2005).

[8] M. Kula, C. Cappelli, S. Coriani, A. Rizzo “An ab-initio study of the magneto-optical rotation of diastereoisomers” Chem. Phys. Chem, 9, 462 (2008).

[9] C. Cappelli, S. Corni, B. Mennucci, R. Cammi, J. Tomasi “Vibrational Circular Dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution” J. Phys. Chem. A, 106, 12331 (2002).

[10] C. Cappelli, S. Corni, R. Cammi, B. Mennucci, J. Tomasi “Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model” J. Chem. Phys.,113, 11270 (2000).