Demichelis, Raffaella - Curtin University

研究领域

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.

近期论文

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Demichelis, R., M. De La Pierre, M. Mookherjee, C. Zicovich-Wilson, and R. Orlando. 2016.“Serpentine polymorphism: A quantitative insight from first-principles calculations.”CrystEngComm 18 (23): 4412-4419. 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 M. De La Pierre, R. Demichelis, R. Dovesi. "Vibrational Spectroscopy of Minerals through Ab Initio Methods" Chapter 10 in: Molecular Modeling of Geochemical Reactions, John Wiley & Sons, Ltd. In press. R. Demichelis, P. Raiteri, J. D. Gale. "Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate"; in: New perspectives on mineral nucleation and growth: From solution precursors to solid materials, Springer. In press. 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 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) 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 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 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