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
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
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
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
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
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
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
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
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
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
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
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
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
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
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)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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)
Sites Tracking
Counter of unique visitors (started on 2012-07-14)
Sites Tracking