EDUCATION
Ph.D.:
Chemistry, Scuola Normale Superiore of Pisa, November 1997
Dissertation: "Multireference perturbation CI methods"
Supervisor: Prof. Maurizio Persico, University of Pisa
Mark: 70/70 cum laude
M.S.:
Chemistry, Scuola Normale Superiore and University of Pisa, March 1994
Thesis: "Theoretical study of the formation and of the spectroscopy of NaCd excimers"
Supervisor: Prof. Maurizio Persico, University of Pisa
Mark: 110/110 cum laude
EMPLOYMENT HISTORY
December 1997 - February 1997, University of Pisa:
Research project "Implementation of ab initio methods for the
calculation of the electronic correlation"
April 1998 - August 1998, University of Ferrara:
post-doc research grant "Modern aspects of Theoretical and Computational Physical Chemistry"
September 1998 - , University of Ferrara:
Assistant Professor (present employment).
REVIEWER ACTIVITY
C.A. is regularly involved in reviewer activities for high-level international journals such as Journal of Chemical Physics, Chemical Physics Letters, Theoretical Chemistry Accounts, Journal of Molecular Structure (Theochem), European Physical Journal E, Journal of Physical Chemistry, Physical Chemistry Chemical Physics, Molecular Physics.
RESEARCH ACTIVITY
Methodological developments in the field of multireference perturbation theory (MRPT). In particular:
- new strategies for the selection of the variational spaces in the CIPSI algorithm;
- new definitions of the zero order Hamiltonian;
- decontraction of the zero order wavefunction;
- implementation in computational codes of the third order perturbation correction to the energy;
- implementation of the NEVPT2 theory in comercial codes (DALTON, MOLPRO).
Methodological developments in the field of localized orbitals for multireference wavefunctions and their use for the analysis of the electronic structure of molecules.
High level studies of the electronic structure of both the ground state and the excited states of small and medium-size molecules, with a particular attention to the transition metal dimers, carbonyl molecules, etheroaromatic molecules, ethene, octatetraene, and retinal.
Methodological developments of the "Orthogonal Valence Bond" approach and its use in the interpretation of the electronic structure of molecules (nature of the ground state of the hydrogen molecule, aromaticity in benzene, nature of the excited state of ethylene, description of the effects controlling the magnetic coupling constant).
Calculation of the magnetic coupling constants in systems (organic and inorganic) presenting magnetic properties.
High level studies of excited states of small molecules obtained by excitation (or ionization) of core electrons using the synchrotron radiation.
Development of a computational strategy for the transfer of molecular data (normally of huge dimension) among different quantum chemical packages.
Simulation of the diffusion process in salt solution in presence of strong temperature and concentration gradients with the aim to study the stability of the "solar pond" systems used for the storage of solar energy.
Calculation of the thermodiffusion (Soret) coefficient by means of non equilibrium molecular dynamics in model systems.
Numerical resolution of the Maxwell-Stefan equations for the simulation of the diffusion precess, with a particular emphasis on the microporous systems (zeolites, membranes, etc.).
C.A. is author of about 110 scientific publications in journals of international circulation.
SCIENTIFIC DISSEMINATION ACTIVITY
C.A. is author of four publications on the Journal of Chemical Education (American Chemical Society) concerning didactic aspects of Quantum Chemistry (Koopmans' theorem; numerical resolution of the Schroedinger equation; Valence Bond and Orthogonal Valence Bond methods, dependence of the state population on the temperature in Boltzmann distribution).
Ph.D.:
Chemistry, Scuola Normale Superiore of Pisa, November 1997
Dissertation: "Multireference perturbation CI methods"
Supervisor: Prof. Maurizio Persico, University of Pisa
Mark: 70/70 cum laude
M.S.:
Chemistry, Scuola Normale Superiore and University of Pisa, March 1994
Thesis: "Theoretical study of the formation and of the spectroscopy of NaCd excimers"
Supervisor: Prof. Maurizio Persico, University of Pisa
Mark: 110/110 cum laude
EMPLOYMENT HISTORY
December 1997 - February 1997, University of Pisa:
Research project "Implementation of ab initio methods for the
calculation of the electronic correlation"
April 1998 - August 1998, University of Ferrara:
post-doc research grant "Modern aspects of Theoretical and Computational Physical Chemistry"
September 1998 - , University of Ferrara:
Assistant Professor (present employment).
REVIEWER ACTIVITY
C.A. is regularly involved in reviewer activities for high-level international journals such as Journal of Chemical Physics, Chemical Physics Letters, Theoretical Chemistry Accounts, Journal of Molecular Structure (Theochem), European Physical Journal E, Journal of Physical Chemistry, Physical Chemistry Chemical Physics, Molecular Physics.
RESEARCH ACTIVITY
Methodological developments in the field of multireference perturbation theory (MRPT). In particular:
- new strategies for the selection of the variational spaces in the CIPSI algorithm;
- new definitions of the zero order Hamiltonian;
- decontraction of the zero order wavefunction;
- implementation in computational codes of the third order perturbation correction to the energy;
- implementation of the NEVPT2 theory in comercial codes (DALTON, MOLPRO).
Methodological developments in the field of localized orbitals for multireference wavefunctions and their use for the analysis of the electronic structure of molecules.
High level studies of the electronic structure of both the ground state and the excited states of small and medium-size molecules, with a particular attention to the transition metal dimers, carbonyl molecules, etheroaromatic molecules, ethene, octatetraene, and retinal.
Methodological developments of the "Orthogonal Valence Bond" approach and its use in the interpretation of the electronic structure of molecules (nature of the ground state of the hydrogen molecule, aromaticity in benzene, nature of the excited state of ethylene, description of the effects controlling the magnetic coupling constant).
Calculation of the magnetic coupling constants in systems (organic and inorganic) presenting magnetic properties.
High level studies of excited states of small molecules obtained by excitation (or ionization) of core electrons using the synchrotron radiation.
Development of a computational strategy for the transfer of molecular data (normally of huge dimension) among different quantum chemical packages.
Simulation of the diffusion process in salt solution in presence of strong temperature and concentration gradients with the aim to study the stability of the "solar pond" systems used for the storage of solar energy.
Calculation of the thermodiffusion (Soret) coefficient by means of non equilibrium molecular dynamics in model systems.
Numerical resolution of the Maxwell-Stefan equations for the simulation of the diffusion precess, with a particular emphasis on the microporous systems (zeolites, membranes, etc.).
C.A. is author of about 110 scientific publications in journals of international circulation.
SCIENTIFIC DISSEMINATION ACTIVITY
C.A. is author of four publications on the Journal of Chemical Education (American Chemical Society) concerning didactic aspects of Quantum Chemistry (Koopmans' theorem; numerical resolution of the Schroedinger equation; Valence Bond and Orthogonal Valence Bond methods, dependence of the state population on the temperature in Boltzmann distribution).
