Ceotto Group

Ágnes Nóra Mahmoud

Postdoctoral Fellow

Dipartimento di Chimica

Università degli Studi di Milano

Contacts

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



Graduated as an environmental chemist from the University of Szeged (Hungary) in 2011, I then moved to Torino (Italy) in 2012, where I received my Ph.D. in solid state quantum chemistry in January 2015 in the Theoretical Chemistry Group under the supervision of Prof. Roberto Dovesi and Dr. Silvia Casassa. As a postdoctoral fellow I have spent one year in the same group where I have been involved in a project in collaboration with CRF (Centro Ricerche FIAT). In March 2016, as a postdoctoral fellow I joined the Group of Prof. Michele Ceotto.

My research interests are:

  • Characterization of crystalline compounds by means of first principles
  • Elasticity and solid state geophysics
  • Design and characterization of metal-oxid interfaces
  • Quantum-chemical characterization of titania-mediated air pollutant remediation

Curriculum vitae

2016 - present
Postdoctoral Fellow Dipartimento di Chimica, Università degli Studi di Milano
2015 - 2016
Postdoctoral Fellow, Theoretical Chemistry Group of Torino, Università degli Studi di Torino
2012 - 2015
PhD student, Theoretical Chemistry Group of Torino, Università degli Studi di Torino
2005 - 2011
Master Degree in Environmental Science, University of Szeged Faculty of Science and Informatics (Hungary)

Publications

  • Valentina Lacivita, Agnes Mahmoud, Alessandro Erba, Philippe D'Arco and Roberto Dovesi, “Hydrogrossular, Ca3Al2(SiO4)3-x(H4O4)x: An ab initio investigation of its structural and energetic properties”, Am. Miner., 2015, 100, pp 2637
  • Lorenzo Maschio, Raffaella Demichelis, Roberto Orlando, Marco De La Pierre, Agnes Mahmoud and Roberto Dovesi, “The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities”, J. Raman Spect., 2014, 45, pp 710
  • Silvia Casassa, Jacopo Baima, Agnes Mahmoud and Bernard Kirtman, “Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice”, J. Chem. Phys., 2014, 140, pp 224702
  • Agnes Mahmoud, Alessandro Erba, Klaus Doll and Roberto Dovesi, “Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets”, J. Chem. Phys., 2014, 140, pp 234703
  • Alessandro Erba, Agnes Mahmoud, Donato Belmonte and Roberto Dovesi, “High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets”, J. Chem. Phys., 2014, 140, pp 124703
  • Agnes Mahmoud, Alessandro Erba, Khaled E. El-Kelany, Michel Rérat and Roberto Dovesi, “Low-temperature Phase of BaTiO3: Piezoelectric, dielectric, elastic and photoelastic properties from ab initio simulations ”, Phys. Rev. B, 2014, 89, pp 045103
  • Alessandro Erba, Agnes Mahmoud, Roberto Orland and Roberto Dovesi, “Elastic properties of six silicate garnet end-members from accurate ab initio simulations”, Phys. Chem. Minerals, 2014, 41, pp 151