Publications

  1. E. A. Ahmad, G. Mallia, D. Kramer, A. R. Kucernak and N. M. Harrison
    The stability of LaMnO3 surfaces: a hybrid exchange density functional
    theory study of an alkaline fuel cell catalyst

    J. Mater. Chem. A, 1, 11152 (2013)
    doi: 10.1039/C3TA11382E
    pdf

  1. M. Patel and G. Mallia and N. M. Harrison
    The structure of water on rutile TiO2(110) for applications in solar hydrogen production:
    towards a predictive model using hybrid-exchange density functional theory

    MRS Proceedings Vol. 1542 (2013)
    doi: 10.1557/opl.2013.628
    pdf

  1. F. F. Sanches, G. Mallia and N. M. Harrison
    Simulating Constant Current STM Images of the Rutile TiO2 (110) Surface
    for Applications in Solar Water Splitting

    MRS Proceedings Vol. 1494 (2013)
    doi: 10.1557/opl.2013.236
    pdf

  1. R. Korotana, G. Mallia, Z. Gercsi, and N. M. Harrison
    A hybrid-exchange density functional study of Ca-doped LaMnO3
    J. Appl. Phys. 113, 17A910 (2013)
    doi: 10.1063/1.4794877
    Copyright (year) American Institute of Physics. This article may be downloaded for personal use only.
    Any other use requires prior permission of the author and the American Institute of Physics.

    pdf

  1. F. Risplendi, G. Cicero, G. Mallia and N. M. Harrison
    A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO2(110):
    a comparison between catechol and isonicotinic acid

    Phys. Chem. Chem. Phys., 15, 235 (2013)
    doi: 10.1039/C2CP42078C
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to PCCP Licence to Publish of Royal Society of Chemistry.

    pdf

  1. M. Patel, G. Mallia, L. Liborio, and N. M. Harrison
    Water adsorption on rutile TiO2(110) for applications in solar hydrogen production:
    A systematic hybrid-exchange density functional study

    Phys. Rev. B, 86, 045302 (2012)
    doi: 10.1103/PhysRevB.86.045302
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. E. A. Ahmad, G. Mallia, D. Kramer, V. Tileli, A. R. Kucernak, and N. M. Harrison
    Comment on "2D Atomic Mapping of Oxidation States in Transition Metal
    Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy"

    Phys. Rev. Lett., 108, 259701 (2012)
    doi: 10.1103/PhysRevLett.108.259701
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. A. Ferretti, G. Mallia, L. Martin-Samos, G. Bussi, A. Ruini, B. Montanari, and N. M. Harrison
    Ab initio complex band structure of conjugated polymers:
    Effects of hydrid density functional theory and GW schemes

    Phys. Rev. B, 85, 235105 (2012)
    doi: 10.1103/PhysRevB.85.235105
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. R. Martinez-Casado, G. Mallia and N. M. Harrison,
    Ab initio calculation of the MgO(100) interaction with He and Ne:
    a HF+MP2 and HF+MP2(B3LYP) comparison.

    Chem. Commun., 47, 11630 (2011)
    doi: 10.1039/C1CC14623H
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to General Licence to Publish of Royal Society of Chemistry.

    pdf

  1. E. A. Ahmad, L. Liborio, D. Kramer, G. Mallia, A. R. Kucernak and N. M. Harrison,
    Thermodynamic Stability of LaMnO3 and its competing oxides:
    A Hybrid Density Functional Study of an Alkaline Fuel Cell Catalyst.

    Phys. Rev. B, 84, 085137 (2011)
    doi: 10.1103/PhysRevB.84.085137
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schuetz and N. M. Harrison,
    He-atom scattering from MgO(100): Calculating Diffraction Peak Intensities From First Principles.
    Phys. Chem. Chem. Phys., 13, 14750 (2011)
    doi: 10.1039/C1CP21212E
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to PCCP Licence to Publish of Royal Society of Chemistry.

    pdf

  1. M. Patel, G. Mallia, L. Liborio and N. M. Harrison
    A Hybrid Density Functional Study of Water Adsorption on Rutile TiO2(110)
    for Applications in Solar Hydrogen Production.

    NSTI, Nanotech2011 Technical Proceedings
    TechConnect World 2011, June 13-16 2011, Boston, MA
    pdf

  1. I. J. Bush, S. Tomic , B. G. Searle, G. Mallia, C. L. Bailey, B. Montanari, L. Bernasconi, J. M. Carr and N. M. Harrison
    Parallel implementation of the ab initio CRYSTAL program:
    Electronic structure calculations for periodic systems

    Proc. R. Soc. A, 467, 2112 (2011)
    doi: 10.1098/rspa.2010.0563
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to General Licence to Publish of Royal Society of Chemistry.

    pdf

  1. R. Martinez-Casado, G. Mallia and N. M. Harrison,
    An alternative approach for the calculation of correlation energy in periodic systems:
    a hybrid MP2(B3LYP) study of the He-MgO(100) interaction

    Chem. Commun., 47, 4385 (2011)
    doi: 10.1039/C0CC05541G
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to General Licence to Publish of Royal Society of Chemistry.

    pdf

  1. J. Scaranto, G. Mallia and N.M. Harrison,
    An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach.
    The application to vinyl fluoride at rutile TiO2(110) surface

    Comp. Mat. Sci., 50, 2080 (2011)
    doi: 10.1016/j.commatsci.2011.02.011
    Preprint distributed according to http://www.elsevier.com/copyright

    pdf (preprint)

  1. L. M. Liborio, C. L. Bailey, G. Mallia, S. Tomic and N. M. Harrison,
    Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
    J. Appl. Phys. 109, 023519 (2011)
    doi: 10.1063/1.3544206
    Copyright (year) American Institute of Physics. This article may be downloaded for personal use only.
    Any other use requires prior permission of the author and the American Institute of Physics.

    pdf

  1. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schuetz and N. M. Harrison,
    Periodic quantum mechanical simulation of the He-MgO(100) interaction potential
    J. Chem. Phys., 134, 014706 (2011)
    doi: 10.1063/1.3517868
    Copyright (year) American Institute of Physics. This article may be downloaded for personal use only.
    Any other use requires prior permission of the author and the American Institute of Physics.

    pdf

  1. C. L. Bailey, L. Liborio, G. Mallia, S. Tomic, and N. M. Harrison,
    Calculating charged defects using CRYSTAL
    Journal of Physics: Conference Series, 242, 012004 (2010)
    doi: 10.1088/1742-6596/242/1/012004
    pdf

  1. C. L. Bailey, L. Liborio, G. Mallia, S. Tomic, and N. M. Harrison,
    Defect physics of CuGaS2
    Phys. Rev. B 81, 205214 (2010)
    doi: 10.1103/PhysRevB.81.205214
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. R. Kaur, G. Mallia and N. M. Harrison,
    Computer Simulations of CrO2 as a Spin Polarised Material for Spintronics
    TechConnect World 2010 Proceedings, Vol. 2, 613 (2010)
    TechConnect World 2010, June 21-24 2010, Anaheim, CA

  1. L. M. Liborio, G. Mallia and N.M. Harrison,
    Electronic structure of Ti4O7
    Phys. Rev. B, 79, 245133 (2009)
    doi: 10.1103/PhysRevB.79.245133
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. J. D. Swaim , G. Mallia , N. M. Harrison,
    Theoretical Investigation of the Electronic Structure and Spin Polarization in CrO2
    NSTI NANOTECH 2008, Technical proceedings - Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation, Vol. 3, 709-712 (2008)
    NSTI NANOTECH 2008, June 1-5 2008, Boston, MA

  1. G. Mallia and N.M. Harrison,
    Magnetic moment and coupling mechanism of iron-doped rutile TiO2 from first principles,
    Phys. Rev. B, 75, 165201 (2007)
    doi: 10.1103/PhysRevB.75.165201
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. G. Mallia, R. Dovesi and F. Corà,
    The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite.
    An ab initio and hybrid DFT study
    ,
    phys. stat. sol. (b), 243, 2935 (2006)
    doi: 10.1002/pssb.200642161

  1. J. Scaranto, G. Mallia, S. Giorgianni, C.M. Zicovich-Wilson, B. Civalleri, N.M. Harrison,
    A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface,
    Surface Science 600 (2): 305 (2006)
    doi: 10.1016/j.susc.2005.10.032

  1. F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi and R. Orlando,
    The Performance of Hybrid Density Functionals in Solid State Chemistry,
    in J. McGrady and N. Kaltsoyannis (Ed.), Density Functional Theory in Inorganic Chemistry,
    Structure and Bonding, 113, 171-232, Springer-Verlag, Heidelberg, (2004)

    doi: 10.1007/b97944

  1. C. Darrigan, M. Rérat, G. Mallia, R. Dovesi,
    Implementation of the finite field perturbation method in the CRYSTAL program
    for calculating the dielectric constant of periodic systems
    ,
    J. Comput. Chem., 24, 11, 1305-1312 (2003)
    doi: 10.1002/jcc.10274

  1. G. Mallia, R. Orlando, M. Llunell, R. Dovesi,
    On the performance of various Hamiltonians in the study of crystalline compounds. The case of open shell systems,
    Computational Materials Science C. R. A. Catlow and E.A. Kotomin (Eds.), IOS Press, 2003, 102-121

  1. G. Mallia, R. Orlando, C. Roetti, P. Ugliengo, R. Dovesi,
    F center in LiF: a quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron and the vacancy and its first seven neighbors,
    Phys. Rev. B, 63, 235102 (2001)
    doi: 10.1103/PhysRevB.63.235102
    Persons who receive or access the PDF mentioned below are notified that this may not be further made available or distributed,
    according to the Copyright Policies of American Physical Society.

    pdf

  1. A. Lichanot, R. Orlando, G. Mallia, M. Merawa and R. Dovesi,
    VOH center in magnesium oxide: an ab initio supercell study,
    Chem. Phys. Lett. 318, 240 (2000)
    doi: 10.1016/S0009-2614(00)00006-3


Counter of page views (started on 2012-07-14) http://www.hitwebcounter.com/htmltutorial.php
Sites Tracking

Counter of unique visitors (started on 2012-07-14) http://www.hitwebcounter.com/htmltutorial.php
Sites Tracking