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Staff Profile

Dr Raffaella Demichelis

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Early Career Research Fellow
Faculty of Science and Engineering
School of Science
Bentley Campus
+61 8 9266 9027

Brief Summary

I completed my PhD in January 2010 at Università degli Studi di Torino, where I subsequently became a post-doctoral research fellow. I joined Curtin University as a post-doctoral fellow in September 2010. I have recently been awarded an Early Career Curtin Research Fellowship, which I commenced in January 2013.

ResearcherID H-9193-2012
Scopus Author ID 24537163700
ORCID link


  • PhD - Chemical Sciences (13/01/2010), Doctoral School of Sciece and High Technology, Università degli Studi di Torino, Italy
  • MSc Advanced Chemical Methodologies (21/09/2006), Università degli Studi di Torino, Italy
  • BSc Chemistry (24/09/2004), Università degli Studi di Torino, Italy

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Memberships, Awards and Training


  • 2015: Discovery Project DP160100677 (Australian Research Council) - Chief investigator
  • 2014: ATN-DAAD grant (Australian Technology Network of Universities, German Academic Exchange Service Joint Research Co- operation Scheme) - Chief investigator
  • 2014: Discovery Project DP150102044 (Australian Research Council) - Chief investigator
  • 2013: Early Career Curtin Research Fellowship - Project leader
  • 2007: Prin, Proj. n. 200755ZKR3_004 (Italian Ministry of Research and Education) - collaborator
  • 2007: PhD Scholarship from the Italian Ministry of Research and Education

Computing time awards:

  • 2014: PRACE, Award n. 2014102294 (Partnership for Advanced Computing in Europe Research Infrastructure) - collaborator
  • 2013-present: NCMAS, proposal n. f97 (National Computational Allocation Scheme, Australia) - Chief investigator
  • 2011: ISCRA, Award n. HP10BGUEON.2011 (Cineca, Supercomputing Facility, Italy) - collaborator
  • 2010: ISCRA Award n. HP10AC4ZGA.2010 (Cineca, Supercomputing Facility, Italy) - collaborator & main developer of the project


  • 2015: International Prize "Vincenzo Caglioti" (young scientist who did research in a field of Chemistry Accademia Nazionale dei Lincei - Italian National Academy of Science - Rome)
  • 2013: Early Career Curtin Research Fellowship award & promotion to Lecturer
  • 2007: PhD Scholarship from the Italian Ministry of Research and Education
  • 2007: Ernesto Fea award (best master thesis in mineralogy; Facoltà di Scienze MFN, Università degli Studi di Torino, I)
  • 2006: Franco Caligara award (best guest student's master thesis in science; Collegio Universitario Renato Einaudi, Torino, I)
  • 2004: Leandro Saracco award (best graduated students in the region of Piemonte; Fondazione Leandro, Emilia and Anna Saracco, Torino, I)


  • Certified Instructor, Software & Data Carpentry (
  • Chartered Member of the Royal Australian Chemical Institute (MRACI CChem)
  • Australian Nanotechnology Network (ANN)
  • European Association of Geochemistry (EAG)
  • Order of Chemists of Piemonte and Valle d’Aosta, Ministry of Justice, Italy (Eligibility to join the Order awarded in November 2006)


  • Data Carpentry Instructor Training (December 2016)
  • Software Carpentry Instructor Training (University of Melbourne, February 11-13 2015)
  • Foundation of Learning and Teaching - modules 1-6 (Curtin University, 2011-2013)
  • Occupational Safety & Health Responsibilities for Managers & Supervisors (Curtin University, 2011)

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Employment History

  • 01/2013 to present: Early Career Curtin Research Fellow (Curtin University - Curtin Institute for Computation, The Institute for Geoscience Research and Department of Chemistry)
  • 09/2010 to 12/2012: Senior Post Doctoral Research Fellow (Curtin University - Nanochemistry Research Institute, Department of Chemistry)
  • 01/2010 to 09/2010: Post Doctoral Research Fellow (Università degli Studi di Torino, I, Dipartimento di Chimica IFM)

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  • 2013 - present: Advanced Topics in Chemical Analysis and Spectroscopy (Chem 401 or Chem4002), Curtin University
  • 2013, 2014: Chemical Research Methods 362, Curtin University
  • 2012: Nanochemistry 341, Curtin University
  • 2010: Laboratory of General Chemistry; B.Sc. Chemistry, Università degli Studi di Torino
  • 2010: Laboratory of Inorganic Chemistry; B.Sc. Chemistry, Università degli Studi di Torino
  • 2009: Computational laboratory of Structural, electrical, vibrational and elastic properties of solids: a theoretical approach; Doctoral School of Science and High Technology, Università degli Studi di Torino
  • 2009: Lectures and tutorial exercises of Thermodynamics; B.Sc. Materials Science, Università degli Studi di Torino
  • 2007-present: Lecturer and tutorial supervisor to international computational chemistry schools & Software Carpentry workshops: MSSC2007, MSSC2009, MSSC2011 (Torino, I), Molsim2012 Downunder, Molsim2014 Downunder ,  SWC workshop (Jul 2015 ; Feb 2016Jul 2016) (Perth, WA)

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Research Interests

My interest is focused on the following topics:

  • Structure and composition of olivines, pyroxenes and serpentines; processes and catalysis at the corresponding mineral/fluid interface (carbon dioxide storage and hydrogen production)
  • Biomineralisation, nucleation, crystal growth and polymorphism (carbonates, oxalates, phosphates)
  • Vibrational spectroscopy of minerals
  • Hydrogen bond in minerals
  • Computational tools for the ab initio simulation of carbon and inorganic nanotubes

To undertake these studies, I make use of computational tools based on Quantum Mechanicanical methods, Classical Molecular Dynamics and Lattice Dynamics.

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Specialty Areas

Physical Chemistry, Computational Chemistry, Geochemistry, Materials Science, Crystal Growth, Biomineralization, Carbon and inorganic nanotubes, Vibrational spectroscopy, Mineral-fluid interface

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Featured Publications

Journal Articles (Scholarly/Professional)

Additional Information



Journal Articles(Research)

  • W. Zhao, N. Sharma, F. Jones, P. Raiteri, J. D. Gale, R. Demichelis. “Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study” Cryst. Growth Des., 16, 5954-5965  DOI:10.1021/acs.cgd.6b01005
  • R. Demichelis, M. De La Pierre, M. Mookherjee, C. M. Zicovich-Wilson, R. Orlando. “Serpentine polymorphism: a quantitative insight from first-principle calculations” CrystEngComm, 18, 4412-4419 DOI: 10.1039/C6CE00190D
  • Y. Cheng, A. Memar, M. Saunders, J. Pan, C. Liu, J. D. Gale, R. Demichelis, P. K. Shen and S. P. Jiang . “Dye functionalized carbon nanotubes for photoelectrochemical water splitting - role of inner tubes” Journal of Materials Chemistry A, 4, 2473-2483 DOI: 10.1039/C6TA00143B

Book Chapters (Research)

  • M. De La Pierre, R. Demichelis, R. Dovesi. "Vibrational Spectroscopy of Minerals through Ab Initio Methods"; Chapter 10 in: Molecular Modeling of Geochemical Reactions, pp 341-374, John Wiley & Sons, Ltd.
  • R. Demichelis, P. Raiteri, J. D. Gale. "Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate"; Chapter 6 in: New perspectives on mineral nucleation and growth: From solution precursors to solid materials, pp 113-135, Springer.


Journal Articles(Research)

  • P. Raiteri, R. Demichelis, and J. D. Gale. “A Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-earth Carbonates and Their Aqueous Speciation.” The Journal of Physical Chemistry C, 119, 24447–24458 DOI: 10.1021/acs.jpcc.5b07532
  • R. Demichelis, M. Bruno, F. R. Massaro, M. Prencipe, M. De La Pierre, and F. Nestola. “First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets.” Journal of Computational Chemistry 36, 1439-1445  DOI: 10.1002/jcc.23941
  • A. Erba, J. Maul, R. Demichelis, and R. Dovesi. “Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3.” Physical Chemistry Chemical Physics 17, 11670-11677 DOI: 10.1039/C5CP01537E

Conference Proceeding (Research)

  • A. M. Ferrari, R. Demichelis, F. Pascale, A. Meyer, L. Maschio, and R. Dovesi. “Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine.” AIP Conference Proceedings, 1642, 555-558 (2015) DOI: 10.1063/1.4906741 (International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE-2010)


Journal Articles (Research)

  • M. De La Pierre, R. Demichelis, U. Wehrmeister, D. E. Jacob, P. Raiteri, J. D. Gale, and R. Orlando. “Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy.” The Journal of Physical Chemistry C, 118, 27493-27501 DOI: 10.1021/jp509958d
  • M. Bruno, F. R. Massaro, M. Prencipe, R. Demichelis, M. De La Pierre, and F. Nestola. “Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface.” The Journal of Physical Chemistry C 118, 2498-2506. DOI: 10.1021/jp409837d
  • R. Demichelis, P. Raiteri, and J. D. Gale. “Structure of hydrated calcium carbonates: A first-principles study.” Journal of Crystal Growth 401, 33-37 DOI: 10.1016/j.jcrysgro.2013.10.064
  • R. T. DeVol, R. A. Metzler, L. Kabalah-Amitai, B. Pokroy, Y. Politi, A. Gal, L. Addadi, S. Weiner, Alejandro Fernandez-Martinez, R. Demichelis, J. D. Gale, J. Ihli, F. C. Meldrum, A. Z. Blonsky, C. E. Killian, C. B. Salling, A. T. Young, M. A. Marcus, A. Scholl, A. Doran, C. Jenkins, H. A. Bechtel, and P. U. P. A. Gilbert. “ Oxygen spectromicroscopy of calcium carbonate minerals and biominerals.” The Journal of Physical Chemistry B, 118, 8448-8457 DOI: 10.1021/jp503700g
  • L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre, A. Mahmoud, and R. Dovesi. “The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities.“ Journal of Raman Spectroscopy, 45, 710-715 DOI: 10.1002/jrs.4527


Journal Articles (Research)

  • R. Demichelis, P. Raiteri, J. D. Gale, and R. Dovesi. “The Multiple Structures of Vaterite.” Crystal Growth and Design 13 (6): 2247-2251. DOI: 10.1021/cg4002972
  • R. Demichelis, R., P. Raiteri, J. D. Gale, and R. Dovesi. “Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate.” The Journal of Physical Chemistry C 117 (34): 17814-17823.DOI: 10.1021/jp4048105
  • P. Raiteri, R. Demichelis, and J. D. Gale. “Development of accurate force fields for the simulation of biomineralisation“ Methods in Enzymology 532, Chap. 1, pp. 3-23 DOI: 10.1016/B978-0-12-416617-2.00001-1


Journal Articles (Research)

  • R. Demichelis, P. Raiteri, J. D. Gale, and R. Dovesi. “A new structural model for disorder in vaterite from first-principles calculations.” CrystEngComm 14: 44-47.DOI: 10.1039/C1CE05976A
  • P. Raiteri, R. Demichelis, J. D. Gale, M. Kellermeier, D. Gebauer, D. Quigley, L. B. Wright, and T. R. Walsh. “Exploring the influence of organic species on pre- and post-nucleation calcium carbonate.” Faraday Discussions 159: 61-85.DOI: 10.1039/C2FD20052J
  • S. Casassa, and R. Demichelis. “Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation.” Journal of Physical Chemistry C 116 (24): 13313-13321. DOI: 10.1021/jp300419t
  • R. Demichelis, H. Suto, Y. Noel, H. Sogawa, T. Naoi, C. Koike, H. Chihara, N. Shimobayashi, M. Ferrabone, and R. Dovesi. “The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations.” Monthly Notices of the Royal Astronomical Society 420 (1): 147-154. DOI: 10.1111/j.1365-2966.2011.20018.x


Journal Articles (Research)

  • R. Demichelis, P. Raiteri, J. D. Gale, D. Quigley, and D. Gebauer. “Stable prenucleation mineral clusters are liquid-like ionic polymers.” Nature Communications 2, 590 (1-8). DOI: 10.1038/ncomms1604
  • R. Demichelis, Y. Noël, P. Ugliengo, C. M. Zicovich-Wilson, and R. Dovesi. “Physico-Chemical Features of Aluminum Hydroxides As Modeled with 2 the Hybrid B3LYP Functional and Localized Basis Functions.” Journal of Physical Chemistry C 115 (27): 13107-13134. DOI: 10.1021/jp200523x 
  • R. Demichelis, Y. Noël, P. D'Arco, M. Rérat, C. M. Zicovich-Wilson, and R. Dovesi. “Properties of carbon nanotubes: an ab initio study using large Gaussian basis sets and various DFT functionals.” Journal of Physical Chemistry C 115 (18): 8876-8885. DOI: 10.1021/jp110704x


Journal Articles (Research)

  • Y. Noël, P. D'Arco, R. Demichelis, C. M. Zicovich-Wilson, and R. Dovesi. “On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials.” Journal of Computation Chemistry 31 (4): 855-862. DOI: 10.1002/jcc.21370
  • R. Demichelis, Y. Noël, P. D'Arco, L. Maschio, R. Orlando, and R. Dovesi.  “Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional.” Journal of Materials Chemistry 20: 10417-10425. DOI: 10.1039/C0JM00771D
  • A. M. Ferrari, D. Szieberth, C. M. Zicovich-Wilson, and R. Demichelis.  “Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction.” The Journal of Physical Chemistry Letters 1: 2854-2857. DOI: 10.1021/jz101184f
  • A. Meyer, W. F. Perger, R. Demichelis, B. Civalleri, and R. Dovesi. “Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation.” International Journal of Quantum Chemistry 110: 2192-2201. DOI: 10.1002/qua.22694
  • 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.” International Journal of Quantum Chemistry 110: 406-415. DOI: 10.1002/qua.22301
  • R. Demichelis,  B. Civalleri, P. D'Arco, and R. Dovesi. “Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study.” International Journal of Quantum Chemistry 110: 2260-2273. DOI: 10.1002/qua.22574


Journal Articles (Research)

  •  Y. Noël, R. Demichelis, F. Pascale, P. Ugliengo, R. Orlando, and R. Dovesi. 2009. “Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum.” Physics and Chemistry of Minerals 36 (1): 47-59. DOI: 10.1007/s00269-008-0257-z
  •  L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri, and R. Dovesi. 2009. “Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine.” Physics and Chemistry of Minerals 36: 415-420. DOI: 10.1007/s00269-009-0287-1
  • P. D’Arco, Y. Noël, R. Demichelis, and R. Dovesi. “Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation.” The Journal of Chemical Physics 131: 204701-1-20701-7. DOI: 10.1063/1.3251791
  • R.Demichelis, M. Catti, and R. Doversi. “Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code.” The Journal of Physical Chemistry C 113 (16): 6785-6791. DOI: 10.1021/jp810084c


Journal Articles (Research)

  • R. Demichelis, B. Civalleri, Y. Noël, A. Meyer, and R. Dovesi. “Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code.” Chemical Physics Letters 465 (4-6): 220-225. DOI: 10.1016/j.cplett.2008.09.070

Conference Proceeding (Research)

  • B. Civalleri, F. J. Torres, R. Demichelis, A. Terentyev, and P. Ugliengo. “Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites.” Journal of Physics: Conference Series 117, 012012 DOI: 10.1088/1742-6596/117/1/012012
  • R. Demichelis, Y. Noël, C. M. Zicovich-Wilson, C. Roetti, L. Valenzano, and R. Dovesi. “Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum.” Journal of Physics: Conference Series 117, 012013. DOI: 10.1088/1742-6596/117/1/012013 


Journal Articles (Research)

  • R. Demichelis, Y. Noël, B. Civalleri, C. Roetti, M. Ferrero, and R. Dovesi. “The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code.” Journal of Physical Chemistry B 111 (31): 9337-9346. DOI: 10.1021/jp072501d

Online publications for Teaching/Research purposes



  • 2017: Invited to Co-Chair Theme 08 at Golgschmidt 2017 (Aug 13th-18th, Paris, FR)
  • 2016: Co-organiser of Session 17i at "Goldschmidt 2016" (June 26th - July 1st, Yokohama, JP)
  • 2016: Co-organiser and instructor for the ResBaz 2016 conference in Perth, which included also a Software Carpentry workshop  
  • 2015: Co-organiser of the workshop Understanding Mathematics through Movement (WA Department of Culture and the Arts, WA Department of Education)
  • 2015: Co-organiser and instructor for the first Software Carpentry workshop in WA 
  • 2015: Volunteer Instructor within the Software Carpentry Fundation  (
  • 2014: Co-organiser of Session 22G at "Goldschmidt 2014" (June 8th-13th, Sacramento, US)
  • 2014: Organiser of MolSim 2014 Downunder (February 10th-14th) at Curtin University
  • 2013-present: Coordinator of the "Open Day" for the Department of Chemistry, Curtin University
  • 2013-present: Organiser of the "Computational Materials Science" and of the "International Year of Crystallography (2014)" displays at "Open Day", Curtin University
  • 2013-present: Volunteer scientist within the “Mathematicians in Schools” program (CSIRO Education, Australia). 
  • 2012, 2014: Volunteer Scientist at "Science Café", The University of Western Australia
  • 2012: Co-Organiser of Session 18 B at Goldschmidt 2012 (June 24th-29th, Motréal, CDN)
  • 2011: Volunteer Scientist for the Computational and Nanochemistry display at "Chemfest", Curtin University
  • 2011-present: Reviewer for several journals.
  • 2007-2008: Restructuring part of the B.Sc. in Chemistry web site and of the whole B.Sc. and M.Sc. in Industrial Chemistry official web site (Università degli Studi di Torino).
  • 2006-present: Collaboration in documenting, testing, debugging, improving algorithms in a computer code for public release (CRYSTAL)

Invited contributions

Conference Keynotes:

  • 2014: Understanding nucleation, crystal growth, and polymorphism of biominerals through computer modeling. (Invited keynote presentation, Workshop: New Frontiers in Biomieneral Formation Research: From Pre-nucleation clusters to the Final Crystal, October 7th -9th, Sapporo, JP)

Conference Talks:

  • 2017: Modelling calcium phosphate pre-nucleation events (Invited contribution, session 22C, Goldschmidt 2017, Aug 13th-18th, Paris, FR)
  • 2016: Growth of biominerals through computer simulation: Linking the nanoscale to the macroscale (Invited contribution, Nov 4th, ‘Italian Scientists Down Under’, The University of WA, Perth, AUS) 
  • 2014: Vibrational spectroscopy of biominerals: combining computer models and experiments to understand structural features. (Invited oral contribution, session 22C, Goldschmidt 2014, June 8th-13th, Sacramento, US)


  • 2017: Insight into mineral nanotubes structure and properties from first-principle modelling (Invited seminar, March 28th 2017, IPREM, Pau, FR)
  • 2016: Understanding the fundaments of mineral growth, reactivity and polymorphism through computer modeling (Invited seminar, February 29th 2016, IPREM, Pau, FR)
  • 2016: Understanding the fundaments of biomineralization and serpentinization through computer modelling (Invited seminar, March 8th 2016, ISTerre, Grenoble, FR)
  • 2015: Fundamental interactions at the mineral/fluid interface: a key to address environmental, energetic, and medical challenges; Invited seminars:
    • July 7th, Max Plank Institute for Polymer Research, Mainz, DE
    • February 25th, Murdoch University, WA, Australia
    • February 20th, Deakin University, Gelong, VIC, Australia
    • February 19th, Monash University, Clayton, VIC, Australia
  • 2014: Fundamental interactions at the mineral/fluid interface: a key to address environmental, energetic, and medical challenges (Invited seminar, December 16th, Università degli Studi di Torino, Italy)
  • 2014: Revealing the atomic details of processes at the mineral-water interface through computer simulation (Invited seminar, October 10th , Keio University, Yokohama, JP)
  • 2014: Using simulated vibrational spectra for mineral structure determination (Invited seminar, May 28th 2014, CSIRO, Kensington WA, Australia)
  • 2012: Understanding the early stages of carbonate nucleation through molecular dynamics and ab initio methods. (Invited seminar, Jul 18th, Dipartimento di Chimica, Università degli Studi di Torino, I)

Lectures & Tutorials:

  • 2012: PLUMED - A portable plugin for free energy calculations with molecular dynamics (Invited lecture, MolSim 2012 Downunder, Perth, AU)
  • 2012: Free energy calculation: tutorial session (Invited tutorial session, MolSim 2012 Downunder, Perth, AU)
  • 2011: Special symmetries: carbon and inorganic nanotubes (Invited lecture, MSSC2011, Torino, I)
  • 2011: Special symmetries: nanotubes and helices (Invited tutorial session, MSSC2011, Torino, I)
  • 2009: Assessment of DFT methods for solids (Invited lecture, MSSC2009, Torino, I)
  • 2009: Special symmetries: nanotubes and helices (Invited tutorial session, MSSC2009, Torino, I)


  • 2016-present: Ms. Natalia Garcia, PhD student
  • 2015-present: Ms. Alicia Schuitemaker, PhD student 
  • 2014-2017: Dr. Wen Zhao, PhD student 
  • 2014: Mr. Elden Garrett, 3rd year project student


  • 2016-present: Dr. Katarzyna (Kasia) Koziara

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