Ceotto Group

CHIARA Donatella Aieta

Postdoctoral Fellow

Dipartimento di Chimica

Università degli Studi di Milano

Contacts

Room 12S Corpo B
via Golgi 19, Milano 20133, ITALY
Tel: +39 02 503 14255
Email: chiara.aieta@unimi.it



After getting both bachelor and master degrees at Università degli Studi di Milano, I earned the Ph.D. working with Michele Ceotto. During the Ph.D. I focused on the development of new methods for the calculation of reaction rate constants. First, I extended the applicability of the MultiWell code to complex systems, such as those of interest in organic synthesis. Second, I developed a new quantum approach which provides, with high accuracy and low numerical effort, the kinetic constants of simple reactions.

Now I am a Postoctoral Fellow for the ERC project SEMICLOPLEX.


My research interests are:
  • Chemical kinetics.
  • Quantum and semiclassical molecular dynamics.
  • High Performance Computing.



Curriculum Vitae

2018 - present
Postdoctoral Fellow, Dipartimento di Chimica, Università degli Studi di Milano.

2017 (June-Sept.)
Visiting Ph.D. Student, Prof. Nyman's group, Department of Chemistry & Molecular Biology, University of Gothenburg.

2014 - 2017
Ph.D. Student, Dipartimento di Chimica, Università degli Studi di Milano.

2010 - 2014
Master Degree in Chemistry (110/110 e lode), Dipartimento di Chimica, Università degli Studi di Milano.

2007 - 2010
Bachelor Degree in Chemistry (110/110), Dipartimento di Chimica, Università degli Studi di Milano.

School Participations

2016
“Path Integral Quantum Mechanics: Theory, Simulation and Applicaiton”, at CECAM-HQ-EPFL, Lausanne, Switzerland.

“SMART Winter School (Space-time Multiscale Approaches for Research and Technology)” at CECAM-IT-SNS, Pisa, Italy.

2014
“10th Advanced School on Parallel Computing” at CINECA in Bologna, Italy.

2012
“HPC Scientific programming: tools and techniques” at CINECA in Segrate (MI), Italy.

2010
“Introduction to Scientific Programming using GPGPU and CUDA” at CINECA in Segrate (MI), Italy.

Congress Communications

2017
Poster “A Quantum Method for Thermal Rate Constant Calculations from Stationary Phase Approximation of the Thermal Flux-flux Correlation Function Integral” at the conference “Swedish Theoretical Chemistry 2017 - Bridging gaps”, Gothenburg, Sweden.

2016
Poster “A Quantum Approximate Method for the Calculation of Thermal Reaction Rate Constants” at “MolSimEng”, Milan, Italy.

Poster and Lightning Presentation (by invitation of the scientific committee) “A Quantum Approximate Method for the Calculation of Thermal Reaction Rate Constants” at “Reaction Rate Theory: Faraday Discussion” Cambridge, United Kingdom.

Poster “A Quantum Approximate Method for the Calculation of Thermal Reaction Rate Constants” at the school “Path Integral Quantum Mechanics: Theory, Simulation and Applicaiton” at CECAM-HQ-EPFL in Lausanne, Switzerland.

Talk “A Quantum Approximate Method for the Calculation of Thermal Reaction Rate Constant” at the workshop “Different Routes to Quantum Molecular Dynamics” at CECAM-HQ-EPFL in Lausanne, Switzerland.


Publications

  • Chiara Aieta, and Michele Ceotto, “A Quantum Method for Thermal Rate Constant Calculations From Stationary Phase Approximation of the Thermal Flux-flux Correlation Function Integral” J. Chem. Phys., 146 21411 (2017).
  • J.R. Barker, T.L. Nguyen, J.F. Stanton, C. Aieta, M. Ceotto, F. Gabas et. al. (2016). MultiWell-2016 Software Suite, JR Barker, University of Michigan. Ann Arbor, Michigan, USA.
  • Chiara Aieta, Fabio Gabas, and Michele Ceotto, “An Efficient Computational Approach for the Calculation of the Vibrational Density of States” J. Phys. Chem. A, 120 4853 (2016).
  • C. Marchiori, G. Di Liberto, G. Soliveri, L. Loconte, L. Lo Presti, D. Meroni, M. Ceotto, C. Oliva, S. Cappelli, G. Cappelletti, C. Aieta, and S. Ardizzone, “Unraveling the Cooperative Mechanism of Visible-light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials” J. Phys. Chem. C, 118, 24152 (2014).
  • F. Spadavecchia, M. Ceotto, L. Lo Presti, C. Aieta, I. Biraghi, D. Meroni, S. Ardizzone and G. Cappelletti, “Second Generation Nitrogen Doping of Titania Nanoparticles: a Comprehensive Electronic and Microstructural Picture” Chinese J. of Chem., XX, 1 (2014).