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Curtin University
Nanochemistry Research Institute
Image of Dr Raiteri

Dr Paolo Raiteri

Senior Research Fellow
ARC ARF NRI

Room: 500.3120
Phone: +61 8 9266 2687
Email: p.raiteri@curtin.edu.au

Employment summary

  • 2009-2013 ARF Research Fellow (ARC DP0986999)
  • 2008-2016 Targeted Research Fellow, Curtin University (suspended)
  • 2004-2007 Post-doctoral Research Associate, ETH Zurich.
  • 2003  Post-doctoral Research Associate University of Milano-Bicocca

Research Interests

  • Computational geochemistry
  • Nucleation and growth
  • Materials for energy storage
  • Advanced computational techniques

List of Peer Reviewed Publications

Link to list of peer reviewed publications

2012

  • A. G. Stack, P. Raiteri, and J. D. Gale, "Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories" J. Am. Chem. Soc., 134, 11-14 (2012) + Front Cover image.
  • R. Demichelis, P. Raiteri, J. D. Gale, R. Dovesi. "A new structural model for vaterite from first-principles calculations" CrystEngComm, 44, 44-47 (2012).

2011

  • R. Demichelis, P. Raiteri, J. D. Gale, D. Quigley, D. Gebauer. "Stable prenucleation mineral clusters are liquid-like ionic polymers" Nature Communications, 2, 590 (2011).
  • C. Melis, P. Raiteri, L. Colombo, and A. Mattoni. "Self-assembling of Zinc Phthalocyanines on ZnO (10.0) Surface through Multiple Time Scales." ACS Nano, 5, 9639-9647 (2011).
  • L. A. Casson, S. Muzzioli, P. Raiteri, B. W. Skelton, S. Stagni, M. Massi, D. H. Brown. "N-Heterocyclic carbenes as π*-acceptors in phosphorescent Re(I) triscarbonyl complexes" Dalton Trans., 40, 11960-11967.
  • J. D. Gale, P. Raiteri and A. van Duin. "A Reactive Force Field for Aqueous-Calcium Carbonate Systems" Phys. Chem. Chem. Phys, 13, 16666-16679 (2011).
  • P. Raiteri, J. D. Gale, G. Bussi. "Reactive Force Field Simulation of Proton Diffusion in BaZrO3 using an Empirical Valence Bond Approach" J. Phys.: Condens. Matter, 23, 334213 (2011).
  • C. Eiserbeck, R. K. Nelson, K. Grice, J. Curiale, C. M. Reddy, P. Raiteri. "Separation of 18α(H)-,18β(H)-oleanane and lupane by comprehensive two-dimensional gas chromatography" Journal of Chromatography A, 1218, 5549-5553 (2011).
  • Z. E. Hughes, L. A. Carrington, P. Raiteri, J. D. Gale. "A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes"  J. Phys. Chem. C, 115, 4063-4075 (2011). 
  • M. V. Werrett, D. Chartrand, J. D. Gale, G. S. Hanan, J. G. MacLellan, M. Massi, S. Muzzioli, P. Raiteri, B. W. Skelton, M. Silberstein, and S. Stagni. "Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes." Inorg. Chem., 50, 1229-1241 (2011).
  • S. Sperinck, P. Raiteri, N. Marks, K, Wright. "Dehydroxylation of Kaolinite to Metakaolin " A Molecular Dynamics Study" J. Mat. Chem., 65, 89-95 (2011).

2010

  • P. Raiteri, J. D. Gale. "Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate" J. Am. Chem. Soc., 132, 17623-17634 (2010).
  • P.G. Karamertzanis, P. Raiteri, A. Galindo. "The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration" J. Chem. Theory Comput., 6, 1590-1607 (2010).
  • P. Raiteri, J. D. Gale, D. Quigley, P. M. Rodger. "Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite"Water Interface" J. Phys. Chem. C, 114, 5997-6010 (2010) + Front Cover image.

2009

  • M. Bonomi, D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R. Broglia, and M. Parrinello." PLUMED: a portable plugin for free energy calculations with molecular dynamics" Comp. Phys. Comm., 180, 1961 (2009).
  • C. S. Cucinotta, G. Miceli, P. Raiteri, M. Krack, T. D. Kuehne, M. Bernasconi, M. Parrinello. "Superionic conduction in substoichiometric LiAl alloy: an ab"initio study" Phys. Rev. Lett., 103, 125901 (2009).

2008

  • T. Zykova-Timan, P. Raiteri, M. Parrinello. "Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study" J. Phys. Chem B, 112, 13231-13237 (2008).
  • D. Donadio, R. Martonak, P. Raiteri, M. Parrinello. "Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite" Phys. Rev. Lett., 100, 165502 (2008).
  • P. Raiteri, G. Bussi, C.S. Cucinotta, A. Credi, J.F. Stoddart and M. Parrinello. "Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane" Angew. Chem. In. Ed., 47, 3536-3539 (2008) + Communications cover image.
  • P.G. Karamertzanis, P. Raiteri, M. Parrinello, M. Leslie, S.L. Price. "The Thermal Stability of Lattice Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction" J. Chem. Phys. B, 112, 4298-4308 (2008).

2006

  • P. Raiteri, A. Laio, F.L. Gervasio, C. Micheletti, M. Parrinello. "Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics" J. Chem. Phys. B, 110, 3533-3539 (2006).

2005

  • A. R. Oganov, R. Martonak, A. Laio, P. Raiteri, M. Parrinello. "Anisotropy of Earth's D '' layer and stacking faults in the MgSiO3. post-perovskite phase" Nature, 438 1142-1144 (2005).
  • R. Martonak, A. Laio, M. Bernasconi, C. Ceriani, P. Raiteri, F. Zipoli, M. Parrinello. "Simulation of structural phase transitions by metadynamics" Zeitscrift fur Krist. 220, 489-498 (2005).
  • P. Raiteri, R. Martonak, M. Parrinello. "Exploring polymorphism: The case of benzene" Angew. Chem. Int. Ed., 44, 3769-3773 (2005).
  • D. Donadio, P. Raiteri, M. Parrinello. "Topological defects and bulk melting in hexagonal ice" J. Phys. Chem. B, 109, 5421-5424 (2005).

2004

  • F. Montalenti, P. Raiteri, D.B. Migas, H. von Kanel, A. Rastelli, C. Manzano, G. Costantini, U. Denker, O.G. Schmidt, K. Kern, K; L. Miglio. "Atomic-scale pathway of the pyramid-to-dome transition during Ge growth on Si(001)" Phys. Rev. Lett., 93, 216102 (2004).
  • P. Raiteri, A. Laio, M. Parrinello. "Correlations among hydrogen bonds in liquid water" Phys. Rev. Lett., 93, 087801 (2004).
  • D.B. Migas, P. Raiteri, L. Miglio, A. Rastelli, H. von Kanel. "Evolution of the Ge/Si(001) wetting layer during Si overgrowth and crossover between thermodynamic and kinetic behavior" Phys. Rev. B, 69, 235318 (2004).
  • L. Martinelli, A. Marzegalli, P. Raiteri, M. Bollani, F. Montalenti, L. Miglio, D. Chrastina, G. Isella, H. von Kanel. "Formation of strain-induced Si-rich and Ge-rich nanowires at misfit dislocations in SiGe: A model supported by photoluminescence data" Appl. Phys. Lett., 84, 2895-2897 (2004).

2003

  • A. Rastelli, H. von Kanel, G. Albini, P. Raiteri, D.B. Migas, L. Miglio. "Morphological and compositional evolution of the Ge/Si(001) surface during exposure to a Si flux" Phys. Rev. Lett., 90, 216104 (2003).

2002

  • P. Raiteri, L. Miglio. "Energy distribution in Ge islands on Si(001): A spectral and site-resolved analysis versus size and morphology" Phys. Rev. B, 66, 235408 (2002).
  • M. Iannuzzi, P. Raiteri, M. Celino, L. Miglio. "Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics" J. Phys. Cond. Matt., 14, 9535-9553 (2002).
  • F. Rosei, P. Raiteri. "Stress induced surface melting during the growth of the Ge wetting layer on Si(001) and Si(111)" Appl. Surf. Sci., 195, 16-19 (2002).
  • P. Raiteri, D.B. Migas, L. Miglio, A. Rastelli, H. von Kanel. "Critical role of the surface reconstruction in the thermodynamic stability of {105} Ge pyramids on Si(001)" Phys. Rev. Lett., 88, 256103 (2002).
  • P. Raiteri, L. Miglio, F. Valentinotti, M. Celino. "Strain maps at the atomic scale below Ge pyramids and domes on a Si substrate" Appl. Phys. Lett., 80, 3736-3738 (2002).

2001

  • M. Iannuzzi, P. Raiteri, L. Miglio. "Self-diffusion of silicon in TiSi2 competing phases by tight-binding molecular dynamics" Comp. Mat. Sci., 20, 394-400 (2001).

 

Conference Refereed Proceedings

  • S. Piana, F. Jones, Z. Taylor, P. Raiteri, J.D. Gale, "Exploring the role of ions and amino acids in directing the growth of minerals from solution" Mineralogical Magazine, 72, 273-276 (2008).
  • P. Raiteri, F. Valentinotti, L. Miglio, "Stress, strain and elastic energy at nanometric Ge dots on Si(001)" Appl. Surf. Sci., 188, 4-8 (2002).
  • P. Raiteri, M. Celino, F. Valentinotti, L. Miglio, "2D versus 3D competition at the early stages of growth for Ge on Si(001) by molecular dynamics" Mat. Sci. Eng. B, 89, 157-159 (2002).
  • P. Raiteri, F. Valentinotti, L. Miglio, "Stress and strain distribution in Ge dots on Si(001) by molecular dynamics simulation" Physics, Chemistry and Application of Nanostructures, Edited by V. E. Borisenko, S. V. Gaponenko, V. S. Gurin, World Scientific Publishing Co Pte Ltd (2001).
  • L. Miglio, M. Iannuzzi, P. Raiteri, M. Celino, "Silicon diffusion in competitive TiSi2 phases by molecular dynamics simulations" Microel. Eng., 55, 83-92 (2001)