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Turgut Bastug
Senior Research Fellow
Room 351
School of Physics
Phone: x65306
turgut@physics.usyd.edu.au
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Research:
Modelling and simulations of ion channels. Electronic and geometric
structures of heavy molecules.
Codes:
GROMACS, AMBER, BD-code, Relmos
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Marcela Bilek
Federation Fellow
Room 407
School of Physics
Phone: x16079
mmmb@physics.usyd.edu.au
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Research:
Chemical order in amorphous materials.
Protein unfolding in electric fields.
Codes:
CMPD
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Zhengli Cai
Research Fellow
Room 208
School of Chemistry
Phone: x16969
zlcai@chem.usyd.edu.au
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Research:
Spectral simulation on molecules; Solvent effects on molecular
properties; Hydrogen bonding and its effect on molecular properties;
Molecular mechanisms in photosynthesis; Experimental molecular
spectroscopy (IR, Raman, Electronic).
Codes:
Gaussian, AMBER, CPMD, ADF, AcesII, Molpro, MolCAS,
DALTON, CADPAC, JAGUAR, HyperCHEM, Spartan
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Carl Cui
Research Associate
Room 344
School of Physics
Phone: x65301
carlc@physics.usyd.edu.au
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Research:
First principles modeling on (1) diluted magnetic semiconductors:
interfaces and tunnel junctions, and
(2) metal hydride systems.
Codes:
FLAPW, Dmol3, WIEN2k, Gaussian, ADF
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Peter Canfield
PhD (Jeff)
Room 208
School of Chemistry
Phone: x16969
canfield@chem.usyd.edu.au
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Research:
Photosynthesis (PSI).
Molecular Electronic devices and the design of components for these.
Codes:
Gaussian98/03, Hyperchem, Spartan, ArgusLab, CNDO (Reimers)
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Damien Carter
Research Associate
Room 361
School of Physics
Phone: x65389
carter@physics.usyd.edu.au
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Research:
Gallium-Nitride Nanostructures
Codes:
DMol3, SIESTA
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Xiangmei Duan
Research Associate
Room 361
School of Physics
Phone: x65389
duan@physics.usyd.edu.au
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Research:
Formation and Effect of Defects Complexes in InN.
Codes:
PWscf, FHI98md+FHI98PP
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Marco Fronzi
PhD Student (Cathy)
Room 361
School of Physics
Phone: x65389
duan@physics.usyd.edu.au
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Research:
Ceria-based catalysts.
Co-supervised by Prof Traversa, University of Rome.
Codes:
Dmol3
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Serdar Kuyucak
Senior Lecturer
Room 351
School of Physics
Phone: x65306
serdar@physics.usyd.edu.au
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Research:
Computational studies of biomolecular processes using both
microscopic (MD) and coarse-grained (BD) methods. Applications
include ion channels and protein interactions.
Codes:
GROMACS, AMBER, BD-code
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Chris Ling
Lecturer
Room 5xx
School of Chemistry
Phone: x14780
c.ling@chem.usyd.edu.au
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Research:
Crystal structures, lattice dynamics and magnetic ordering in
solid state compounds.
Codes:
VASP, CASTEP
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Nigel Marks
Lecturer
Room 357
School of Physics
Phone: x18167
nigel@physics.usyd.edu.au
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Research:
Thin film deposition of diamond-like materials.
Phosphine adsorption, dissociation and incorporation on Si(001).
Development of empirical potentials for covalent systems.
Thermal spikes and ion implantation.
Codes:
CPMD, EDIP
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David McKenzie
Professor
Room 441
School of Physics
Phone: x15986
mckenzie@physics.usyd.edu.au
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Research:
Fabrication of a solid-state quantum computer.
Thermal spikes in diamond-like carbon.
Chemical order in amorphous materials.
Protein unfolding in electric fields.
Codes:
CMPD, EDIP
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Damian Moran
Sesqui Fellow
Room 209B
School of Chemistry
Phone: x15361
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Research:
Applications of molecular orbital theory to problems of
chemical interest.
Codes:
Gaussian, Q-Chem, Molpro
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Simone Piccinin
Research Associate
Room 361
School of Physics
Phone: x65389
piccinin@physics.usyd.edu.au
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Research:
Alloy oxidation catalysts.
Codes:
Quantum Espresso.
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Leo Radom
Professor
Room 309
School of Chemistry
Phone: x12733
radom@chem.usyd.edu.au
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Research:
Use of computational quantum chemistry to study structures of
molecules and mechanisms of their reactions. Radicals in
chemistry and biology. Improved methods for theoretical
thermochemistry.
Codes:
Gaussian, Molpro, AcesII, QChem, Spartan
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Jeff Reimers
ARC Professorial Research Fellow
Room 357
School of Chemistry
Phone: x14417
reimers@chem.usyd.edu.au
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Research:
Molecular electronics, photosynthesis, spectroscopy of small
molecules, excited-state hydrogen bonding
Codes:
Gaussian, Molpro, Molcas, Aces-II, Turbomole, ADF, Jaguar, Spartan,
Hyperchem, AMBER, VASP, CPMD, local INDO/MRCI, local nonadiabatic coupling
codes, etc.
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Greg Sandala
PhD (Leo)
Room 209B
School of Chemistry
Phone: x15361
sandala@rsc.anu.edu.au
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Research:
Application of molecular orbital calculations to
enzyme-catalyzed reactions, antibiotic biosynthesis
and stability in non-heme oxygenases, and suicide
inactivation of vitamin B12-dependent enzymes.
Codes:
Gaussian, Molpro, ACESII, MacSpartan
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Robyn Shi
Postdoc (Cathy)
Room 361
School of Physics
Phone: x65389
hqshi@physics.usyd.edu.au
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Research:
Alkali metal adsorption on Si; The function of gold as an
oxidation catalyst
Codes:
VASP, FHImd
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Elvis Shoko
PhD Student (Cathy)
Room 361
School of Physics
Phone: x65389
elviss@physics.usyd.edu.au
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Research:
Correlation effects in Ceria-based catalysts
(co-supervised by Ross McKenzie, UQ).
Codes:
VASP
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Aloysius Soon
PhD Student (Cathy)
Room 361
School of Physics
Phone: x65389
aloysius@physics.usyd.edu.au
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Research:
Copper-based Catalysts
Codes:
DMol^3, Quantum-Espresso
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Cathy Stampfl
Federation Fellow
Room 343
School of Physics
Phone: x15901
stampfl@physics.usyd.edu.au
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Research:
Adsorption on metal surfaces, chemical reactions at surfaces,
oxidation/corrosion of metal surfaces, surface phase transitions,
superhard nitride-based materials for hard coatings,
dilute magnetic III-Nitrides, doping and defects in III-Nitrides.
Codes:
fhimd, DMol^3, FLAPW
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Bronwyn Thomas
PhD (Nigel)
Australian Nuclear Science & Technology Organisation
Phone: 9717-9172
bse@ansto.gov.au
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Research:
Empirical potential modelling of synroc-type titanates.
Potential development (using ab initio calculations), lattice energy
minimisation and defect energies. MD simulation of radiation
damage and defect recovery in the bulk.
Codes:
GULP, DL_POLY, CRYSTAL
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Oliver Warschkow
Senior Research Fellow
Room 433A
School of Physics
Phone: x69085
oliver@physics.usyd.edu.au
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Research:
Codes:
VASP, Gaussian, ADF, GULP, DACDVM
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