Michele Ceotto

 Assistant Professor of Physical Chemistry at DC UNIMI

Expertise:  Planewave (VASP) and atom-centered (CRYSTAL) DFT calculations of titania and doped-titania; first-principles semiclassical molecular dynamics.

 

Michele Ceotto is a researcher at the Department of Chemistry at the Università degli Studi di Milano. He got a master degree in Chemistry in 1999 with honor and in 2000 a master in Theoretical Physics (spervisor Prof. F. A. Gianturco at the Università “La Sapienza” in Rome). During this time, he studied non adiabatic effects, geometric phases, and conical intersections on potential energy surfaces. In 2000, he obtained the European Union Training Network fellowship at the “Consejo Superior de las Investigaciones Cientificas” in Madrid. There he developed a method for Time Dependent Self Consistent Field quantum dynamics for four atoms cluster, such as Cl2-Ne2, under the supervision of Prof. A. Garcia-Vela and Prof. G. Delgado Barrio. After winning a fellowship for graduate studies at the University of California at Berkeley, he obtained his Ph.D in chemistry under the supervision of Prof. W. H. Miller. During his Ph.D studies, he focused on new quantum transition state theories and on possible implementations of semiclassical molecular dynamics for complex systems. After his Ph.D studies, he obtained in 2005 a post-doctoral fellowship at the University of Utah at Salt Lake City at the “Center for Biophysical Modelling and Simulation”. During this time, he developed with Prof. G. A. Voth a new accelerated molecular dynamics method. Since September 2006, he is a researcher at the Università degli Studi di Milano and his research topic is first-principles ab initio semiclassical molecular dynamics. This novel methodology allows one to include quantum effects in a semiclassical fashion without using a pre-computed potential energy surface, since the full calculations is performed on-the-fly. It has been already applied with success to small gas phase molecules (H2CO, NH3) and proved to fairly reproduce not only Zero Point Energies, tunneling, but also strong quantum anharmonic effects, such as Fermi resonances.This project is in collaboration with Prof. Aspuru-Guzik (Harvard University) and Prof. W.L. Hase (Texas Tech).
Another research topic is about Place Wave Density Functional Theory calculations of TiO2, both in condensed phase and for molecule-surface interactions. The effects of doping on titania has been investigated in collaborations with experimental groups for the calculation of structural and electronic properties of doped/adsorbed molecules titania.

Total number of publications 25. Teaching experience (at University of California at Berkeley) Fall 2006-07 Physical Chemistry Laboratory: Statistics and Thermodynamics (undergraduate div.) Fall 2002 Biophysical Chemistry: Principles of Thermodynamics (upper division) Fall 2001 Quantum Mechanics: Principles of Quantum Mechanics (graduate division) Fall 2000 Principles of Chemistry: Principles of chemistry (undergraduate division) (at Università degli Studi di Milano) Spring 2007-12 Theoretical Chemistry (Part II ): Classical and Quantum Molecular Dynamics Fall 2006-12 Lab. of Physical Chemistry I:statistical theory of experimental data treatment Fall 2007-08 Lab. of Physical Chemistry A: software for ab initio calculationsSpring 2010-12 Chemical Physics (Part II): Fundamentals of Chemical Physics for undergraduates

 

 

SELECTED PUBLICATIONS

1). F. Spadavecchia, S. Ardizzone, G. Cappelletti, L. Falciola, M. Ceotto, and D: Lotti, “Investigation and optimization of photocurrent transient measurements on nano-TiO2”, J. of Applied Electrochem. 43 (2013), 217-225.

2). G. Cappelletti, S. Ardizzone, D. Meroni, G. Soliveri, M. Ceotto, C. Biaggi, M. Benaglia, L. Raimondi, “Wettability of bare and fluorinated silanes: A combined approach based on surface free energy evaluations and dipole moment calculations”, J. of Colloid and Interface Science 389 (2013), 284-291.

3). F. Spadavecchia, G. Cappelletti, S. Ardizzone, M. Ceotto, M. S. Azzola, L. Lo Presti, G. Cerrato, L. Falciola, “Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation”, J. Phys. Chem C 116 (2012), 23083-23093.

4). M. Ceotto, L. Lo Presti, G. Cappelletti, D. Meorni, F. Spadavecchia, R. Zecca, M. Leoni, P. Scardi, S. Ardizzone, “About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach” J. Chem. Phys. C 116 (2012), 1764-1771.

5). D. Meroni, S. Ardizzone, G. Cappelletti, M. Ceotto, M. Ratti, R. Annunziata, M. Benaglia, L. Raimondi,“Interplay between Chemistry and Texture in Hydrophobic TiO2 Hybrids”, J. Chem. Phys. C 115 (2011), 18649-18658.

6). F. Spadavecchia, G. Cappelletti, S.Ardizzone, M. Ceotto, L. Falciola, “Electronic Structure of Pure and N-Doped TiO2 Nanocrystals by Electrochemical Experiments and First Principles Calculations”, J. Phys. Chem. C 155 (2011), 6381-6391.

7). D. Meroni, S. Ardizzone, G. Cappelletti, C. Oliva, M. Ceotto, D. Poelman, H. Poelman, “Photocatalytic removal of ethanol and acetaldehyde by N-promoted TiO2 films: The role of the different nitrogen sources”, Catalysis Today 161 (2011), 169-174.

8). M. Ceotto, D. Dell’Angelo, G.F. Tantardini, “Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)”, J. Chem. Phys. 133 (2010).