Staff Profile Skip to main content
Staff Profile

Dr Marco De La Pierre

No Image Found

Position
Research Fellow
Faculty
Faculty of Science and Engineering
School
School of Science
Campus
Bentley Campus
Location
500.3126
Phone
08 9266 3554

Brief Summary

I have got my PhD in 2011, upon completion of a 3-year project at Dept. of Physics, Università degli Studi di Torino (Italy), where I have been working on hybrid computational and experimental characterization of functionalized diamond surfaces (and rock-forming minerals). From 2011 to 2013 I have been a post-doc in the Dept. of Chemistry of the same university, focusing on the development and application of quantum chemical methods for the study of: vibrational spectra of minerals; disordered solids; carbon materials. In June 2014 I have been appointed at Curtin University, to investigate the nucleation, growth and dissolution of minerals in aqueous solution by means of classical force field simulations.

Back to top

Memberships, Awards and Training

Memberships

  • Member of the AIP (MAIP) - Australian Institute of Physics
  • Member Chartered Chemist of the RACI (MRACI CChem) - Royal Australian Chemical Institute
  • Member of the ANN - Australian Nanotechnology Network
  • Member of the EAG - European Association of Geochemistry

Awards

  • 2009: "Medal for best thesis of the year in Materials Science" (Università degli Studi di Torino, Turin, Italy)
  • 2008: "Premio Optime", reserved to the best MSc graduate student of the year in Materials Science (Unione Industriale di Torino, Turin, Italy)
  • 2006: "Menzione Optime", reserved to the best BSc graduate student of the year in Materials Science (Unione Industriale di Torino, Turin, Italy)

Training

  • St John First Aid training: HLTAID001/2/3 (October 2016)
  • Foundations of Learning and Teaching: the 3 new modules (2014)
  • Occupational Safety and Health Responsibilities for Managers and Supervisors (2014)
  • HDR Supervisor Induction (2014)
  • iVEC (now Pawsey) Supercomputing Training: advanced modules (2014)

Education

  • 2008-2011: PhD in Science and Technology of Materials and Nanosystems, Doctoral School in Science and High Technology, Università degli Studi di Torino, Italy​. Thesis: "Ab initio quantum mechanical simulation as a complementary tool for the characterization of diamond, olivines and garnets"
  • 2005-2007: MSc in Materials Science, Università degli Studi di Torino, Italy​. Thesis: "Conductivity study in a ion-beam fabricated structure of YBCO superconductor". Grade: 110/110 summa cum laude, recommended for publication
  • 2002-2005: BSc in Materials Science, Università degli Studi di Torino, Italy​. Thesis: "BH3NH3: a molecule of interest for hydrogen storage". Grade: 110/110 summa cum laude

Back to top

Employment History

  • 2014-current: Postdoctoral Research Fellow (Curtin University, Supervisor A/Prof Paolo Raiteri)
  • 2011-2013: Postdoc (Dept. of Chemistry, Università degli Studi di Torino, Italy)

Back to top

Teachings

  • 05 / 2016: Group Theory in "Analytical Chemistry and Spectroscopy" (CHEM 3004), BSc Chemistry and BSc Chemical Engineering (Curtin University)
  • 02 / 2016: Tutorial sessions at the Software Carpentry Workshop (Murdoch University)
  • 07 / 2015: Tutorial sessions at the Software Carpentry Workshop (Pawsey Supercomputing Centre & Curtin University)
  • 05 / 2015: Group Theory in "Analytical Chemistry and Spectroscopy" (CHEM 3004), BSc Chemistry and BSc Chemical Engineering (Curtin University)
  • 02 / 2014: Lectures and tutorial sessions at the MolSim 2014 DownUnder International Simulation School (Curtin University)
  • 11-12 / 2012: “Modelling of Solids”, MSc Advanced Chemical Methodologies (Università degli Studi di Torino, Italy)
  • 10-11 / 2012: “Physical Chemistry 2”, BSc Chemistry (Università degli Studi di Torino, Italy)
  • 09 / 2011: Lectures and tutorial sessions at the MSSC 2011 International Simulation School (Università degli Studi di Torino, Italy)
  • 03 / 2010: “Laser Techniques for Conservation”, MSc Preservation and Restoration of Cultural Heritage (Università degli Studi di Torino, Italy)
  • 02-03 / 2010: “Structure of Matter 1”, BSc Physics (Università degli Studi di Torino, Italy)
  • 10-11 / 2009: “Solid State Physics 1”, MSc Physics of Advanced Technologies and BSc Materials Science (Università degli Studi di Torino, Italy)
  • 05-06 / 2009: “Laboratory of Solid State Physics 2”, BSc Materials Science (Università degli Studi di Torino, Italy)
  • 01-03 / 2009: “Structure of Matter 1”, BSc Physics (Università degli Studi di Torino, Italy)

Back to top

Research Interests

Topics:

  • Crystal growth and dissolution in aqueous solutions
  • Vibrational spectroscopy
  • Rock-forming and bio- minerals
  • Surface chemistry
  • Carbon materials and nano-materials

Adopted tools:

  • First principles quantum mechanical simulations
  • Classical molecular dynamics

Official contributor to the development of the CRYSTAL14 code for electronic structure calculations 

Back to top

Specialty Areas

Computational Chemistry, Solid State Physics, Physical Chemistry, Materials Science, Geochemistry

Back to top

Publications


2017

Journal Articles (Research)

  • Assaf, N. W., M. De La Pierre, M. K. Altarawneh, M. W. Radny, Z. T. Jiang, and B. Z. Dlugogorski. 2017. "Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B<inf>2</inf>O<inf>3</inf>-I." Journal of Physical Chemistry C 121 (21): 11346-11352.
Back to top

keyboard_arrow_downAdditional publication categories

2017

Journal Articles (Scholarly/Professional)

Back to top

Additional Information

Publications

2017

Journal Articles (Research)

  • “Uncovering the atomistic mechanism for calcite step growth”, M. De La Pierre, P. Raiteri, A. G. Stack, J. D. Gale (2017) Angew. Chem. Int. Ed. 56, 8464-8467, Angew. Chem. 129, 8584-8587.
  • “Structure, stability and (non)reactivity of the low-index surfaces of crystalline B2O3-I”, N. W. Assaf, M. De La Pierre, M. K. Altarawneh, M. W. Radny, Z.-T. Jiang, B. Z. Dlugogorski (2017) J. Phys. Chem. C 121, 11346-11354.

2016

Journal Articles (Research)

  • “Structure and dynamics of water at step edges on the calcite {10-14} surface”, M. De La Pierre, P. Raiteri, J. D. Gale (2016) Cryst. Growth Des. 16, 5907-5914. Awarded with front cover page.
  • “Serpentine polymorphism: a quantitative insight from first-principles calculations”, R. Demichelis, M. De La Pierre, M. Mookherjee, C. M. Zicovich-Wilson, R. Orlando (2016) Cryst. Eng. Comm. 18, 4412-4419.
  • “Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra”, M. De La Pierre, D. Belmonte (2016) Am. Mineral. 101, 162-174. 

Book Chapters (Research)

  • “10. Vibrational Spectroscopy of Minerals Through Ab Initio Methods”, M. De La Pierre, R. Demichelis, R. Dovesi (2016) in Molecular Modeling of Geochemical Reactions: An Introduction, First Edition, J. D. Kubicki (Ed.), John Wiley & Sons, 341-374.

2015

Journal Articles (Research)

  • “First-principle modelling of forsterite surface properties: accuracy of methods and basis sets”, R. Demichelis, M. Bruno, F.R. Massaro, M. Prencipe, M. De La Pierre, F. Nestola (2015) J. Comput. Chem. 36, 1439-1445.
  • “Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite”, A. Erba, J. Maul, M. De La Pierre, R. Dovesi (2015) J. Chem. Phys. 142, 204502 (11 pp.).

Book Chapters (Research)

  • “Structure and Vibrational Spectra”, R. Dovesi, A. M. Ferrari, R. Orlando, M. De La Pierre, Y. Noël (2015) in: Reedijk, J. (Ed.) Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Waltham, MA: Elsevier. 27-Mar-15 doi: 10.1016/B978-0-12-409547- 2.11491-X (23 pp.). Previous edition: “9.36 - Structure and Vibrational Spectra”, R. Dovesi, A. M. Ferrari, M. De La Pierre, R. Orlando, Y. Noel (2013) in Comprehensive Inorganic Chemistry II, 2nd edition, J. Reedijk, K. Poeppelmeier (Eds.), Elsevier, Vol. 9, 971-987.

2014

Journal Articles (Research)

  • “Probing the multiple structures of vaterite through combined computational and experimental Raman spectroscopy”, M. De La Pierre, R. Demichelis, U. Wehrmeister, D. E. Jacob, P. Raiteri, J. D. Gale, R. Orlando (2014) J. Phys. Chem. C 118, 27493-27501.
  • “On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations”, R. Orlando, M. De La Pierre, C. M. Zicovich-Wilson, A. Erba, R. Dovesi (2014) J. Chem. Phys. 141, 104108 (9 pp.).
  • “Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds”, M. De La Pierre, R. Orlando, M. Ferrabone, C.M. Zicovich-Wilson, R. Dovesi (2014) Sci. China Chem. 57, 1418-1426.
  • “CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids”, R. Dovesi, R. Orlando, A. Erba, C.M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M. Ferrabone, M. De la Pierre, Ph. D’Arco, Y. Noël, M. Causà, M. Rérat, B. Kirtman (2014) Int. J. Quantum Chem. 114, 1287-1317. Awarded with front cover page.
  • “The Raman spectrum of grossular garnet. A quantum mechanical simulation of frequencies and intensities”, L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre, A. Mahmoud, R. Dovesi (2014) J. Raman Spectrosc. 45, 710-715.
  • “Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000. Insights from an ab initio hybrid DFT study”, Y. Noël, M. De La Pierre, C.M. Zicovich-Wilson, R. Orlando, R. Dovesi (2014) Phys. Chem. Chem. Phys. 16, 13390-13401.
  • “The Raman spectrum of CaCO3 polymorphs calcite and aragonite. A combined experimental and computational study”, M. De La Pierre, C. Carteret, L. Maschio, E. André, R. Orlando, R. Dovesi (2014) J. Chem. Phys. 140, 164509 (12 pp.).
  • “Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000K] temperature, and [0, 30GPa] pressures ranges, at the hybrid HF/DFT theoretical level”, M. Prencipe, M. Bruno, F. Nestola, M. De La Pierre, P. Nimis (2014) Am. Mineral. 99, 1147-1154.
  • “The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study", M. De La Pierre, M. Bruno, Ch. Manfredotti, F. Nestola, M. Prencipe, C. Manfredotti (2014) Mol. Phys. 112, 1030-1039.
  • “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”, M. Bruno, F.R. Massaro, M. Prencipe, R. Demichelis, M. De La Pierre, F. Nestola (2014) J. Phys. Chem. C 118, 2498-2506.

2013

Journal Articles (Research)

  • “Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids”, Ph. D’Arco, S. Mustapha, M. Ferrabone, Y. Noël, M. De La Pierre, R. Dovesi (2013) J. Phys.: Condens. Matter 25, 355401 (13 pp.).
  • “Photoelectrochemical properties of the CT1 dye: a DFT study”, B. Camino, M. De La Pierre, A. M. Ferrari (2013) J. Mol. Struct. 1046, 116-123.
  • “Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds”, M. De La Pierre, C. Carteret, R. Orlando, R. Dovesi (2013) J. Comput. Chem. 34, 1476–1485.
  • “The infrared vibrational spectrum of andradite-grossular solid solutions. A quantum-mechanical simulation”, M. De La Pierre, Y. Nöel, S. Mustapha, A. Meyer, Ph. D’Arco, R. Dovesi (2013) Am. Mineral. 98, 966-976.
  • “On the use of symmetry in configurational analysis for the simulation of disordered solids”, S. Mustapha, Ph. D’Arco, M. De La Pierre, Y. Nöel, M. Ferrabone, R. Dovesi (2013) J. Phys.: Condens. Matter 25, 105401 (16 pp.).
  • “Ab initio periodic simulation of the spectroscopic and optical properties of novel porous graphene phases”, M. De La Pierre, P. Karamanis, J. Baima, R. Orlando, C. Pouchan, R. Dovesi (2013) J. Phys. Chem. C 117, 2222-2229.
  • “The vibrational spectrum of CaCO3 aragonite. A combined experimental and quantum-mechanical investigation”, C. Carteret, M. De La Pierre, M. Dossot, F. Pascale, A. Erba, R. Dovesi (2013) J. Chem. Phys. 138, 014201 (12 pp.).

2012

Journal Articles (Research)

  • “The electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: an ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional”, Y. Nöel, M. De La Pierre, L. Maschio, M. Rérat, C.M. Zicovich-Wilson, R. Dovesi (2012) Int. J. Quantum Chem. 112, 2098-2108.

Conference Articles (Research)

  • “On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes”, C. M. Zicovich-Wilson, Y. Nöel, A. M. Ferrari, R. Orlando, M. De La Pierre, R. Dovesi (2012) AIP Conf. Proc. 1456, 248-255.

2011

Journal Articles (Research)

  • “The IR vibrational properties of six members of the garnet family: a quantum mechanical ab initio study”, R. Dovesi, M. De La Pierre, A. M. Ferrari, F. Pascale, L. Maschio, C. M. Zicovich-Wilson (2011) Am. Mineral. 96, 1787-1798.
  • “Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4”, M. De La Pierre, R. Orlando, L. Maschio, K. Doll, P. Ugliengo, R. Dovesi (2011) J. Comput. Chem. 32, 1775-1784.

2010

Journal Articles (Research)

  • “About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H2 and D2 environments”, Ch. Manfredotti, P. Bonino, M. De La Pierre, E. Vittone, C. Manfredotti (2010) Diam. Relat. Mater. 19, 279-283.

2009

Journal Articles (Research)

  • “Size-dependent resistivity in a micro-processed YBa2Cu3O7-δ superconducting whisker”, M. De La Pierre, S. Cagliero, A. Agostino, G.C. Gazzadi, M. Truccato (2009) Supercond. Sci. Tech. 22, 045011 (9 pp.).

 

Back to top