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Curtin University
Nanochemistry Research Institute
Raffaella Demichelis

Dr Raffaella Demichelis

Senior Post Doctoral Fellow

Room: 500.1103
Phone: +61 8 9266 3780
Email: raffaella.demichelis@curtin.edu.au

Fields of Interest

Modelling of minerals, computational chemistry, material science

Background

The main research activities of Raffaella Demichelis concern the development and application of computational techniques for the simulation of solid-state systems.

She has extensive experience in the use of the CRYSTAL package (quantum mechanical ab initio, Gaussian type basis set). As a PhD student at University of Torino, where CRYSTAL is developed, she had the chance to acquire knowledge regarding the structure of this code and to help in its development (symmetry classification, integral selection and calculation, tools for helical systems).

Concerning the application of ab initio techniques (CRYSTAL and SIESTA codes), her research has been, and continues to be, focused on the modelling of minerals (aluminium hydroxides, aluminosilicates, carbonates) and quasi-1D systems (i.e. inorganic and carbon nanotubes) at the Density Functional Theory level.

Currently she is involved in the study of carbonates and related materials, using not only quantum mechanical techniques, but also with Force Field and Molecular Dynamics methods.

Selected Publications

  • A. M. Ferrari, D. Szieberth, C. M. Zicovich-Wilson, R. Demichelis; Anatase(001) 3ML nanotubes, a first TiO2 nanotube with negative strain energies: a DFT prediction, 2010, submitted for publication
  • R. Demichelis, Y. Noel, P. D’Arco, L. Maschio, R. Orlando, R. Dovesi; Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional, J. Mater. Chem, 2010, DOI: 10.1039/C0JM00771D
  • A. M. Ferrari, R. Demichelis, F. Pascale, A. Meyer, L. Maschio, R. Dovesi; Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine, Proceedings of International Conference on Computational Methods in Science and Engineering (ICCMSE 2009), AIP Conference Proceedings, in press.
  • A. Meyer, W. F. Perger, R. Demichelis, B. Civalleri, R. Dovesi; Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation, Int. J. Quantum Chem., 2010, 110, 2192-2201
  • R. Demichelis, B. Civalleri, P. D’Arco, R. Dovesi; Performance of twelve DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case of study, Int. J. Quantum Chem., 2010, 110, 2260-2273
  • Y. Noel, P. D’Arco, R. Demichelis, C. M. Zicovich-Wilson, R. Dovesi; On the use of symmetry in the ab initio quantum mechanical simulation of nanutubes and related materials, J. Comp. Chem., 2010, 31, 855-862
  • R. Demichelis, B. Civalleri, M Ferrabone and R. Dovesi; On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates Int. J. Quantum Chem., 2010, 110, 406-415
  • P. D’Arco, Y. Noel, R. Demichelis, R. Dovesi; Single-layer chrysotile nanotubes: a quantum mechanical ab initio simulation, J. Chem. Phys., 2009, 131, 204701
  • R. Demichelis, M. Catti, R. Dovesi; Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code. J. Phys. Chem. C, 2009, 113, 6785-6791
  • L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri, R. Dovesi; Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine, Phys. Chem. Miner., 2009, 36, 415-420
  • Y. Noel, R. Demichelis, F. Pascale, P. Ugliengo, R. Orlando and R. Dovesi; Ab-initio quantum mechanical study of gamma-AlOOH boehmite: structure and vibrational spectrum, Phys. Chem. Miner, 2009, 36, 47-59
  • R. Demichelis, B. Civalleri, Y. Noel, A. Meyer, R. Dovesi; Structure and stability of aluminium trihydroxides bayerite and gibbsite: a quantum mechanical ab initio study with the CRYSTAL06 code. Chem. Phys. Lett., 2008, 465, 220-225
  • R. Demichelis, Y. Noel, C. M. Zicovich-Wilson, C. Roetti, L. Valenzano, R. Dovesi, Ab initio quantum mechanical study of akdalaite (5Al2O3,H2O): structure and vibrational spectrum, J. Phys.: Conf. Ser. 2008, 117, 012013.
  • B. Civalleri, F. J. Torres, R. Demichelis, A. Terentyev , P. Ugliengo; Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazite, J. Phys.: Conf. Ser., 2008, 117, 012012
  • R. Demichelis, Y. Noel, B. Civalleri, C. Roetti, M. Ferrero and R. Dovesi; The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code, J. Phys. Chem. B, 2007, 111, 9337-9346