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Dr Alister Page

Lecturer

School of Environmental and Life Sciences (Chemistry)

Career Summary

Biography

After receiving undergraduate and PhD qualifications from The University of Newcastle, I have held postdoctoral positions at The University of Newcastle (Australia) and Kyoto University (Japan), and held a Fukui Fellowship at the Fukui Institute for Fundamental Chemistry (Kyoto University) between 2009 and 2012. In 2012 I took on a University Fellowship at The University of Newcastle in the Discipline of Chemical Engineering (Priority Research Centre for Energy), before taking on a Lectureship in the Discipline of Chemistry. My research focuses on the investigation of chemical phenomena using non-equilibrium molecular dynamics and quantum chemical methods. My research has resulted in the publication of 1 book, 2 book chapters and over 60 internationally peer-reviewed journal and conference papers. My research has recently been featured on the cover of Accounts of Chemical Research, Journal of Physical Chemistry and ChemPhysChem.

Research Expertise

I am a physical and computational chemist interested in interface science and nanotechnology. My research interests focus on the study of nanoscale and interfacial chemical systems using non-equilibrium molecular dynamics and quantum chemical methods. Particular aspects of my research include: 1. nanoscale self assembly processes 2. single-walled carbon nanotube and graphene nucleation & growth 3. non-equilibrium chemical systems 4. functionalised nanomaterials and their spectroscopy 5. high temperature combustion processes 6. bulk and interfacial ionic liquid structure and properties My research has provided invaluable information which has supplemented experimental understanding of these phenomena. Furthermore, in many cases theoretical insights stemming from my research has predicated such experimental knowledge (particularly in the fields of graphene and carbon nanotube growth mechanisms, and the prediction of molecular rovibrational spectra). My research has resulted in the publication of 1 book, 2 book chapters, 30 scholarly journal articles, 20 conference papers and 6 invited lectures. My current H and M factors are 9 and 2.25, respectively. My research has been disseminated in international journals focused on physical chemistry (Journal of Physical Chemistry C, PCCP), computational chemistry (Journal of Chemical Theory and Computation), nanotechnology and materials science (ACS Nano, Nano Research, Carbon) and other interdisciplinary journals (Accounts of Chemical Research, Journal of the American Chemical Society). My research has also been represented on the cover of Accounts of Chemical Research, Journal of Physical Chemistry C and ChemPhysChem.

Teaching Expertise
CHEM3560 (Materials Chemistry: Solids and Semiconductors) CHEM2410 (Physical Chemistry) CHEM2610 (Environmental Chemistry) CHEM2110 (Analytical Chemistry).

Collaborations
I have established academic collaborations around the world, including Kyoto University (Japan), Nagoya University (Japan), Hokkaido University (Japan), University of Cambridge (UK), Yale University (USA), Emory University (USA), Bremen University (Germany), La Trobe University (Australia) and The Oakridge National Facility (USA).


Qualifications

  • Doctor of Philosophy, University of Newcastle
  • Bachelor of Science, University of Newcastle
  • Bachelor of Mathematics, University of Newcastle
  • Bachelor of Science (Honours), University of Newcastle

Keywords

  • carbon nanotubes
  • combustion
  • computational chemistry
  • graphene
  • materials science
  • molecular dynamics
  • molecular simulation
  • nanotechnology
  • physical chemistry
  • quantum chemistry
  • self assembly
  • spectroscopy
  • thermodynamics

Fields of Research

CodeDescriptionPercentage
030701Quantum Chemistry40
030304Physical Chemistry of Materials20
030799Theoretical and Computational Chemistry not elsewhere classified40

Professional Experience

UON Appointment

DatesTitleOrganisation / Department
14/01/2015 - LecturerUniversity of Newcastle
School of Environmental and Life Sciences
Australia
15/07/2008 - 19/12/2008Research AssociateUniversity of Newcastle
School of Engineering
Australia
17/07/2006 - 15/12/2006Casual AcademicUniversity of Newcastle
School of Environmental and Life Sciences
Australia

Academic appointment

DatesTitleOrganisation / Department
1/01/2014 - Editorial Board - Nature Publishing GroupNature Publishing Group
Australia
1/01/2013 - Lecturer in Physical ChemistryUniversity of Newcastle
School of Environmental and Life Sciences
Australia
1/01/2013 - Membership - Materials Research SocietyMaterials Research Society
United States
1/01/2013 - 1/07/2015Fellow UON
UoN Research Fellowship
University of Newcastle
School of Environmental and Life Sciences
Australia
1/01/2013 - Editorial Board - Frontiers in Chemistry JournalFrontiers in Chemistry Journal
Australia
1/01/2013 - Editorial Board - Frontiers in Materials JournalFrontiers in Materials Journal
Australia
1/08/2012 - 1/08/2013Fellow UON
UoN Research  Grant
University of Newcastle
School of Environmental and Life Sciences
Australia
1/07/2012 - 1/01/2013University FellowUniversity of Newcastle
School of Engineering
Australia
1/01/2007 - Membership - American Chemical SocietyAmerican Chemical Society
United States
1/01/2005 - Membership - Royal Australian Chemical InstituteRoyal Australian Chemical Institute
United States
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Publications

For publications that are currently unpublished or in-press, details are shown in italics.


Book (1 outputs)

YearCitationAltmetricsLink
2009Page AJ, Ab Initio Rovibrational Spectroscopy: Theory and Applications, VDM Publishing House Ltd, Saarbrücken, Germany, 248 (2009) [A1]

Chapter (2 outputs)

YearCitationAltmetricsLink
2012Irle S, Page AJ, Saha B, Wang Y, Chandrakumar KRS, Nishimoto Y, et al., 'Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by QM/MD Simulations', Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends, Springer, New York 103-172 (2012)
2011Page AJ, Wang Y, Chandrakumar KRS, Irle S, Morokuma K, 'Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations', Electronic Properties of Carbon Nanotubes, Intech, Rijeka, Croatia 521-558 (2011) [B1]

Journal article (47 outputs)

YearCitationAltmetricsLink
2015Ahubelem N, Shah K, Moghtaderi B, Altarawneh M, Dlugogorski BZ, Page AJ, 'Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene', Combustion and Flame, (2015)

We combine combustion experiments and density functional theory (DFT) calculations to investigate the formation of chlorobenzenes from oxidative thermal decomposition of 1,3-dichloropropene. Mono- to hexa-chlorobenzenes are observed between 800 and 1150. K, and the extent of chlorination was proportional to the combustion temperature. Higher chlorinated congeners of chlorobenzene (tetra-, penta-, hexa-chlorobenzene) are only observed in trace amounts between 950 and 1050. K. DFT calculations indicate that cyclisation of chlorinated hexatrienes proceeds via open-shell radical pathways. These species represent key components in the formation mechanism of chlorinated polyaromatic hydrocarbons. Results presented herein should provide better understanding of the evolution of soot from combustion/pyrolysis of short chlorinated alkenes.

DOI10.1016/j.combustflame.2015.02.008
Co-authorsBehdad Moghtaderi
2015Mitchell I, Page AJ, 'Structure and absorption in C60-zinc tetra-phenylporphyrin composite materials: A computational study', Chemical Physics Letters, 620 1-6 (2015)

We investigate structure and photo-excitation in C60-zinc tetraphenylporphyrin (ZnTPP) and C60F48-ZnTPP complexes, which are promising candidates for organic photovoltaic devices. The C60-ZnTPP complex results from p-p stacking between the fullerene and porphyrin structures, and has a binding energy of 76.0 kJ/mol. Fluorination of the C60 cage leads to decrease in ZnTPP binding, due to reduced p-p stacking interaction. C60-ZnTPP photo-excitation results largely from internal ZnTPP p ¿ p* transitions, although delocalised ZnTPP p ¿ C60 p* transitions are also observed below 300 nm. The more intense photo-excitations of C60F48-ZnTPP arise solely from localised ZnTPP p ¿ p* transitions.

DOI10.1016/j.cplett.2014.12.011
2015Liu B, Liu J, Li H-B, Bhola R, Jackson EA, Scott LT, et al., 'Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules', Nano Letters, 15 586-595 (2015)

The inability to synthesize single-wall carbon nanotubes (SWCNTs) possessing uniform electronic properties and chirality represents the major impediment to their widespread applications. Recently, there is growing interest to explore and synthesize well-defined carbon nanostructures, including fullerenes, short nanotubes, and sidewalls of nanotubes, aiming for controlled synthesis of SWCNTs. One noticeable advantage of such processes is that no metal catalysts are used, and the produced nanotubes will be free of metal contamination. Many of these methods, however, suffer shortcomings of either low yield or poor controllability of nanotube uniformity. Here, we report a brand new approach to achieve high-efficiency metal-free growth of nearly pure SWCNT semiconductors, as supported by extensive spectroscopic characterization, electrical transport measurements, and density functional theory calculations. Our strategy combines bottom-up organic chemistry synthesis with vapor phase epitaxy elongation. We identify a strong correlation between the electronic properties of SWCNTs and their diameters in nanotube growth. This study not only provides material platforms for electronic applications of semiconducting SWCNTs but also contributes to fundamental understanding of the growth mechanism and controlled synthesis of SWCNTs.

DOI10.1021/nl504066f
CitationsScopus - 1
2015Li H, Atkin R, Page AJ, 'Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface.', Physical chemistry chemical physics : PCCP, (2015)
Co-authorsRob Atkin
2015Chung LW, Sameera WM, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, et al., 'The ONIOM Method and Its Applications.', Chem Rev, 115 5678-5796 (2015)
DOI10.1021/cr5004419Author URL
2015Page AJ, Ding F, Irle S, Morokuma K, 'Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review.', Rep Prog Phys, 78 036501 (2015)
DOI10.1088/0034-4885/78/3/036501Author URL
CitationsScopus - 1
2014Page AJ, Elbourne A, Stefanovic R, Addicoat MA, Warr GG, Voïtchovsky K, Atkin R, '3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations.', Nanoscale, 6 8100-8106 (2014) [C1]
DOI10.1039/c4nr01219dAuthor URL
CitationsScopus - 3Web of Science - 4
Co-authorsRob Atkin
2014Addicoat MA, Stefanovic R, Webber GB, Atkin R, Page AJ, 'Assessment of the density functional tight binding method for protic ionic liquids', Journal of Chemical Theory and Computation, 10 4633-4643 (2014) [C1]

Density functional tight binding (DFTB), which is ~100-1000 times faster than full density functional theory (DFT), has been used to simulate the structure and properties of protic ionic liquid (IL) ions, clusters of ions and the bulk liquid. Proton affinities for a wide range of IL cations and anions determined using DFTB generally reproduce G3B3 values to within 5-10 kcal/mol. The structures and thermodynamic stabilities of n-alkyl ammonium nitrate clusters (up to 450 quantum chemical atoms) predicted with DFTB are in excellent agreement with those determined using DFT. The IL bulk structure simulated using DFTB with periodic boundary conditions is in excellent agreement with published neutron diffraction data.

DOI10.1021/ct500394t
CitationsScopus - 1Web of Science - 1
Co-authorsGrant Webber, Rob Atkin
2014Carstens T, Gustus R, Höfft O, Borisenko N, Endres F, Li H, et al., 'Combined STM, AFM, and DFT study of the highly ordered pyrolytic graphite/1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide interface', Journal of Physical Chemistry C, 118 10833-10843 (2014) [C1]

The highly ordered pyrolytic graphite (HOPG)/1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([OMIm]Tf2N) interface is examined by ultrahigh vacuum scanning tunneling microscopy (UHV-STM), atomic force microscopy (UHV-AFM) (and as a function of potential by in situ scanning tunneling microscopy (STM)), in situ atomic force microscopy (AFM), and density functional theory (DFT) calculations. In situ STM and AFM results reveal that multiple ionic liquid (IL) layers are present at the HOPG/electrode interface at all potentials. At open-circuit potential (OCP), attractions between the cation alkyl chain and the HOPG surface result in the ion layer bound to the surface being cation rich. As the potential is varied, the relative concentrations of cations and anions in the surface layer change: as the potential is made more positive, anions are preferentially adsorbed at the surface, while at negative potentials the surface layer is cation rich. At -2 V an unusual overstructure forms. STM images and AFM friction force microscopy measurements both confirm that the roughness of this overstructure increases with time. DFT calculations reveal that [OMIm]+ is attracted to the graphite surface at OCP; however, adsorption is enhanced at negative potentials due to favorable electrostatic interactions, and at -2 V the surface layer is cation rich and strongly bound. The energetically most favorable orientation within this layer is with the [OMIm]+ octyl chains aligned "epitaxially" along the graphitic lattice. This induces quasi-crystallization of cations on the graphite surface and formation of the overstructure. An alternative explanation may be that, because of the bulkiness of the cation sitting along the surface, a single layer of cations is unable to quench the surface potential, so a second layer forms. The most energetically favorable way to do this might be in a quasi-crystalline/multilayered fashion. It could also be a combination of strong surface binding/orientations and the need for multilayers to quench the charge. © 2014 American Chemical Society.

DOI10.1021/jp501260t
CitationsScopus - 7Web of Science - 7
Co-authorsRob Atkin
2014Wang Y, Page AJ, Li H-B, Qian H-J, Jiao M-G, Wu Z-J, et al., 'Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations', NANOSCALE, 6 140-144 (2014) [C1]
DOI10.1039/c3nr04694jAuthor URL
CitationsScopus - 6Web of Science - 5
2014Li H-B, Page AJ, Hettich C, Aradi B, Köhler C, Frauenheim T, et al., 'Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations', Chemical Science, 5 3493-3500 (2014) [C1]

Chemical vapor deposition (CVD) growth of graphene on Cu(111) has been modeled with quantum chemical molecular dynamics (QM/MD) simulations. These simulations demonstrate at the atomic level how graphene forms on copper surfaces. In contrast to other popular catalysts, such as nickel and iron, copper is in a surface molten state throughout graphene growth at CVD-relevant temperatures, and graphene growth takes place without subsurface diffusion of carbon. Surface Cu atoms have remarkably high mobilities on the Cu(111) surface, both before and after graphene nucleation. This surface mobility drives "defect healing" processes in the nucleating graphene structure that convert defects such as pentagons and heptagons into carbon hexagons. Consequently, the graphene defects that become "kinetically trapped" using other catalysts, such as Ni and Fe, are less commonly observed in the case of Cu. We propose this mechanism to be the basis of copper's ability to form high-quality, large-domain graphene flakes. © 2014 the Partner Organisations.

DOI10.1039/c4sc00491d
CitationsScopus - 2Web of Science - 2
2013Li H-B, Page AJ, Irle S, Morokuma K, 'Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates', Journal of Physical Chemistry Letters, 4 3176-3180 (2013) [C1]

The temperature dependence of catalyst-free single-walled carbon nanotube (SWCNT) growth from organic molecular precursors is investigated using DFTB quantum chemical molecular dynamics simulations and DFT calculations. Growth of (6,6)-SWCNTs from [6]cycloparaphenylene ([6]CPP) template molecules was simulated at 300, 500, and 800 K using acetylene (C2H2) and ethynyl radicals (C2H) as growth agents. The highest growth rates were observed with C2H at 500 K. Higher temperatures lead to increased defect formation in the SWCNT structure during growth. Such defects, which cause the loss of SWCNT chirality control, were driven by radical addition reactions with inherently low kinetic barriers. We therefore propose that lower temperature is optimal for the C2H radical mechanism of SWCNT growth, and predict the existence of an optimum SWCNT growth temperature that balances the rates of growth and defect formation at a given C2H/C2H2 ratio. © 2013 American Chemical Society.

DOI10.1021/jz4015647
CitationsScopus - 3Web of Science - 3
2013Addicoat MA, Fukuoka S, Page AJ, Irle S, 'Stochastic Structure Determination for Conformationally Flexible Heterogenous Molecular Clusters: Application to Ionic Liquids', JOURNAL OF COMPUTATIONAL CHEMISTRY, 34 2591-2600 (2013) [C1]
DOI10.1002/jcc.23420Author URL
CitationsScopus - 10Web of Science - 10
2013Page AJ, Chou C-P, Buu PQ, Witek H, Irle S, Morokuma K, 'Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra', Physical Chemistry Chemical Physics, 15 3725-3735 (2013) [C1]
DOI10.1039/c3cp00094j
CitationsScopus - 11
2013Page AJ, Wang Y, Li H-B, Irle S, Morokuma K, 'Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations', The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 117 14858-14864 (2013) [C1]
DOI10.1021/jp404326dAuthor URL
CitationsScopus - 8Web of Science - 7
2013Chandrakumar KRS, Page AJ, Irle S, Morokuma K, 'Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations.', The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 117 4238-4244 (2013) [C1]
DOI10.1021/jp3098999
CitationsScopus - 2
2013Li H-B, Page AJ, Irle S, Morokuma K, 'Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations', Journal of Physical Chemistry Letters, 4 2323-2327 (2013) [C1]
DOI10.1021/jz400925fAuthor URL
CitationsScopus - 2Web of Science - 2
2012Kim J, Page AJ, Irle S, Morokuma K, 'Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes.', Journal of the American Chemical Society, 134 9311-9319 (2012) [C1]
DOI10.1021/ja301299t
CitationsScopus - 13
2012Li H-B, Page AJ, Irle S, Morokuma K, 'SWCNT Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates.', Journal of the American Chemical Society, 134 1588-1589 (2012) [C1]
DOI10.1021/ja305769v
CitationsScopus - 11
2012Li H-B, Page AJ, Wang Y, Irle S, Morokuma K, 'Sub-Surface Nucleation of Graphene Precursors near a Ni(111) Step-Edge', Chemical Communications, 48 7937-7939 (2012) [C1]
DOI10.1039/C2CC32995F
CitationsScopus - 12
2012Li H-B, Page AJ, Irle S, Morokuma K, 'Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template.', ChemPhysChem: a European journal of chemical physics and physical chemistry, 13 1479-1485 (2012) [C1]
DOI10.1002/cphc.201200055
CitationsScopus - 15
2012Addicoat M, Page AJ, Irle S, Morokuma K, Brain ZE, Flack L, 'Optimization of a genetic algorithm for the functionalization of fullerenes', Journal of Chemical Theory and Computation, 8 1841-1851 (2012) [C1]
DOI10.1021/ct300190u
CitationsScopus - 5
2012Page AJ, Isomoto T, Knaup J, Irle S, Morokuma K, Morokuma K, 'Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium', Journal of Chemical Theory and Computation, 8 4019-4028 (2012) [C1]
DOI10.1021/ct3004639
CitationsScopus - 2
2011Page AJ, Chandrakumar KRS, Irle S, Morokuma K, 'SWNT Nucleation From Carbon-Coated SiO2 Nanoparticles via a Vapor-Solid-Solid Mechanism.', Journal of the American Chemical Society, 133 621-628 (2011) [C1]
DOI10.1021/ja109018h
CitationsScopus - 23Web of Science - 21
2011Wang Y, Page AJ, Nishimoto Y, Qian H-J, Irle S, Morokuma K, 'Template Effect in the Competition Between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations.', Journal of the American Chemical Society, 133 1883-1884 (2011) [C1]
DOI10.1021/ja2064654
CitationsScopus - 30
2011Page AJ, Chandrakumar KRS, Irle S, Morokuma K, 'Do SiO2 and Carbon-Doped SiO2 Nanoparticles Melt? Insights from QM/MD Simulations, and Ramifications Regarding Carbon Nanotube Growth.', Chemical Physics Letters, 508 235-241 (2011) [C1]
DOI10.1016/j.cplett.2011.01.075
CitationsScopus - 3
2011Okamoto Y, Kawamura F, Ohta Y, Page AJ, Irle S, Morokuma K, 'Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation', Journal of Computational and Theoretical Nanoscience, 8 1755-1763 (2011)
DOI10.1166/jctn.2011.1879
2011Page AJ, Chandrakumar KRS, Irle S, Morokuma K, 'Thermal Annealing of SiC Nanoparticles Induces SWNT Nucleation: Evidence for a Catalyst- Independent SWNT Nucleation Mechanism.', Physical Chemistry Chemical Physics, 13 1567-1568 (2011) [C1]
DOI10.1039/c1cp21236b
CitationsScopus - 2
2010Page AJ, Irle S, Morokuma K, 'Polyyne Extension and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation.', The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 114 8206-8211 (2010) [C1]
DOI10.1021/jp100790e
CitationsScopus - 23Web of Science - 23
2010Page AJ, Ohta Y, Irle S, Morokuma K, 'Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Healing Mechanisms Determined Using QM/MD Methods.', Accounts of Chemical Research, 43 1375-1385 (2010) [C1]
DOI10.1021/ar100064g
CitationsScopus - 56Web of Science - 54
2010Page AJ, Yamane H, Ohta Y, Irle S, Morokuma K, 'QM/MD Simulation of SWNT Nucleation from Tansition-Metal Carbide Nanoparticles.', Journal of the American Chemical Society, 132 1569-1570 (2010) [C1]
DOI10.1021/ja106264q
CitationsScopus - 47Web of Science - 47
2010Page AJ, Minami S, Ohta Y, Irle S, Morokuma K, 'Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods', Carbon, 48 3014-3026 (2010) [C1]
DOI10.1016/j.carbon.2010.04.001
CitationsScopus - 22Web of Science - 22
2010Page AJ, Wilson DJD, Von Nagy-Felsobuki EI, 'Trends in MH2n+ ion-quadrupole complexes (M = Li, Be, Na, Mg, K,Ca; n = 1, 2) using ab initio methods', Physical Chemistry Chemical Physics, 12 13788-13797 (2010) [C1]
DOI10.1039/c0cp00498g
CitationsScopus - 3Web of Science - 3
Co-authorsEllak
2009Page AJ, Ohta Y, Irle S, Okamoto Y, Morokuma K, 'Defect Healing During Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation.', The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 113 2019-2020 (2009) [C1]
DOI10.1021/jp9053549
CitationsScopus - 33Web of Science - 35
2009Ohto Y, Okamoto Y, Page AJ, Irle S, Morokuma K, 'Quantum Chemical Molecular Dynamics Simulation of Single-Wall Carbon Nanotube Cap Nucleation on an Iron Particle.', ACS Nano, 3 3413-3420 (2009) [C1]
DOI10.1021/nn900784f
CitationsScopus - 45Web of Science - 48
2009Irle S, Ohta Y, Okamoto Y, Page AJ, Wang Y, Morokuma K, 'Milestone Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Formation: A Brief Critical Review', Nano Research, 2 755-767 (2009) [C1]
DOI10.1007/s12274-009-9078-8
CitationsScopus - 30Web of Science - 33
2009Page AJ, Von Nagy-Felsobuki EI, 'Ab initio vibrational spectrum of ((2)Sigma(+))He-MgH2+', Chemical Physics Letters, 468 299-306 (2009) [C1]
DOI10.1016/j.cplett.2008.12.024
CitationsScopus - 1Web of Science - 1
Co-authorsEllak
2009Page AJ, Moghtaderi B, 'Molecular dynamics simulation of the low-temperature partial oxidation of CH4', Journal of Physical Chemistry A, 113 1539-1547 (2009) [C1]
DOI10.1021/jp809576k
CitationsScopus - 8Web of Science - 7
Co-authorsBehdad Moghtaderi
2009Page AJ, Von Nagy-Felsobuki EI, 'Ab Initio rovibrational spectrum of the NaH2+ ion-quadrupole complex', Theoretical Chemistry Accounts, 122 87-100 (2009) [C1]
DOI10.1007/s00214-008-0487-7
CitationsScopus - 6Web of Science - 6
Co-authorsEllak
2008Page AJ, Von Nagy-Felsobuki EI, 'Ab initio study of ground state MH2, HMHe+ and MHe22+, M=Mg, Ca', Physical Chemistry Chemical Physics, 10 1285-1291 (2008) [C1]
DOI10.1039/b710310g
CitationsScopus - 5Web of Science - 5
Co-authorsEllak
2008Page AJ, Von Nagy-Felsobuki EI, 'Structural and energetic trends in Group-I and II hydrohelide cations', Chemical Physics Letters, 465 10-14 (2008) [C1]
DOI10.1016/j.cplett.2008.08.106
CitationsScopus - 2Web of Science - 2
Co-authorsEllak
2008Page AJ, Von Nagy-Felsobuki EI, 'Trends in low-lying electronic states of XH2 (X = Li, Na, K)', Journal of Molecular Structure: THEOCHEM, 853 53-57 (2008) [C1]
DOI10.1016/j.theochem.2007.12.002
CitationsScopus - 2Web of Science - 2
Co-authorsEllak
2008Page AJ, Von Nagy-Felsobuki EI, 'Ab initio electronic and rovibrational structure of MgH2/2+', Chemical Physics, 351 37-45 (2008) [C1]
DOI10.1016/j.chemphys.2008.03.023
CitationsScopus - 4Web of Science - 4
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces', Journal of Physical Chemistry A, 111 4478-4488 (2007) [C1]
DOI10.1021/jp066369d
CitationsScopus - 15Web of Science - 15
Co-authorsEllak
2007Page AJ, Wilson DJD, Von Nagy-Felsobuki EI, 'Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe22+', Chemical Physics Letters, 442 194-200 (2007) [C1]
DOI10.1016/j.cplett.2007.05.075
CitationsScopus - 5Web of Science - 5
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'Ab Initio Rovibrational Spectra of BeH22+ BeHD2+ and BeD22+', Molecular Physics, 105 2527-2539 (2007) [C1]
DOI10.1080/00268970701551872
CitationsScopus - 4Web of Science - 4
Co-authorsEllak
2006Page AJ, Wilson DJD, Von Nagy-Felsobuki EI, 'Ab initio properties and potential energy surface of the ground electronic state of BeHe2+', Chemical Physics Letters, 429 335-340 (2006) [C1]
DOI10.1016/j.cplett.2006.08.017
CitationsScopus - 7Web of Science - 5
Co-authorsEllak
Show 44 more journal articles

Conference (9 outputs)

YearCitationAltmetricsLink
2008Page AJ, Von Nagy-Felsobuki EI, 'Rovibrational spectrum of MgH2/2+ using CCSD(T) property surfaces', Twenty-Second Austin Symposium on Molecular Structure. Abstracts, Austin, Texas (2008) [E3]
Co-authorsEllak
2008Page AJ, Wilson DJD, Von Nagy-Felsobuki EI, 'Molecular ion-quadrupole complexes: Group I and II ion dihydride cations', Twenty-Second Austin Symposium on Molecular Structure. Abstracts, Austin, Texas (2008) [E3]
Co-authorsEllak
2008Page AJ, Von Nagy-Felsobuki EI, 'Ab initio rovibrational spectra of ion-quadrupole complexes', WATOC 2008, Sydney, NSW (2008) [E3]
Co-authorsEllak
2008Page AJ, Wilson D, Von Nagy-Felsobuki EI, 'Ab initio trends in the structures and stabilities of MH2n+ (M=Li-K, Be-Ca; n=1,2)', WATOC 2008 Abstracts, Sydney, NSW (2008) [E3]
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'Ab initio rovibrational spectra of singly charged lithium hydrides using full configuration interaction property surfaces', 6th RACI Conference on Physical Chemistry (CPC2007). Program Book, Adelaide (2007) [E3]
Co-authorsEllak
2007Page AJ, Wilson DJD, Von Nagy-Felsobuki EI, 'Ab initio properties and potential energy surface of the ground electronic state of BeHe2+', 6th RACI Conference on Physical Chemistry (CPC2007). Program Book, Adelaide (2007) [E3]
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'An ab initio study of ground state MH2, HMHe and MHe22+, M = Mg, Ca', SICC-5/APCE 2007: 5th Singapore International Chemistry & 7th Asia-Pacific International Symposium on Microscale Separation and Analysis. Program & Abstracts, Singapore (2007) [E3]
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'Electronic structure and spectroscopy of (1A1) MgH22+', SICC-5/APCE 2007: 5th Singapore International Chemistry & 7th Asia-Pacific International Symposium on Microscale Separation and Analysis. Program & Abstracts, Singapore (2007) [E3]
Co-authorsEllak
2007Page AJ, Von Nagy-Felsobuki EI, 'Ab initio rovibrational spectrum of BeH22+ using IC-MRCI property surfaces', Program and Abstracts. Molecular Quantum Mechanics - Analytic Gradients and Beyond. A Conference in Honor of Peter Pulay, Budapest, Hungary (2007) [E3]
Co-authorsEllak
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Grants and Funding

Summary

Number of grants9
Total funding$445,050

Click on a grant title below to expand the full details for that specific grant.


20143 grants / $340,140

Accelerated Molecular Simulations for Selective Carbon Nanotube Growth$330,000

Funding body: ARC (Australian Research Council)

Funding bodyARC (Australian Research Council)
Project TeamDoctor Alister Page, Professor Stephan Irle, Professor Keiji Morokuma
SchemeDiscovery Projects
RoleLead
Funding Start2014
Funding Finish2014
GNoG1300268
Type Of FundingAust Competitive - Commonwealth
Category1CS
UONY

Tuning Ionic Liquid – Solid Interfaces for Improved Electrochemistry.$8,140

Funding body: University of Newcastle - Faculty of Science & IT

Funding bodyUniversity of Newcastle - Faculty of Science & IT
Project TeamDoctor Alister Page
SchemeStrategic Initiative Research Fund (SIRF)
RoleLead
Funding Start2014
Funding Finish2014
GNoG1401042
Type Of FundingInternal
CategoryINTE
UONY

Faculty PVC Conference Assistance Grant 2014$2,000

Funding body: University of Newcastle - Faculty of Science & IT

Funding bodyUniversity of Newcastle - Faculty of Science & IT
Project TeamDoctor Alister Page
SchemePVC Conference Assistance Grant
RoleLead
Funding Start2014
Funding Finish2014
GNoG1401231
Type Of FundingInternal
CategoryINTE
UONY

20131 grants / $1,813

Faculty ECA Networking/Conference Grant 2013$1,813

Funding body: University of Newcastle - Faculty of Science & IT

Funding bodyUniversity of Newcastle - Faculty of Science & IT
Project TeamDoctor Alister Page
SchemeEarly Career Academic (ECA) Networking/Conference Grant
RoleLead
Funding Start2013
Funding Finish2013
GNoG1401111
Type Of FundingInternal
CategoryINTE
UONY

20125 grants / $103,097

2011 Research Fellowship - PRCEnergy$66,418

Funding body: University of Newcastle

Funding bodyUniversity of Newcastle
Project TeamDoctor Alister Page
SchemeResearch Fellowship
RoleLead
Funding Start2012
Funding Finish2012
GNoG1200792
Type Of FundingInternal
CategoryINTE
UONY

Research Fellowship Project$20,250

Funding body: University of Newcastle

Funding bodyUniversity of Newcastle
Project TeamDoctor Alister Page
SchemeFellowship Grant
RoleLead
Funding Start2012
Funding Finish2012
GNoG1200902
Type Of FundingInternal
CategoryINTE
UONY

Theoretical and numerical simulations of nano-confined chemical reactions$10,000

Funding body: University of Newcastle

Funding bodyUniversity of Newcastle
Project TeamDoctor Alister Page
SchemeEarly Career Researcher Grant
RoleLead
Funding Start2012
Funding Finish2012
GNoG1200994
Type Of FundingInternal
CategoryINTE
UONY

Faculty ECR Visiting Fellowship 2013$4,929

Funding body: University of Newcastle - Faculty of Science & IT

Funding bodyUniversity of Newcastle - Faculty of Science & IT
Project TeamDoctor Alister Page
SchemeECR Visiting Fellowship
RoleLead
Funding Start2012
Funding Finish2012
GNoG1401119
Type Of FundingInternal
CategoryINTE
UONY

Workshop on Modeling Thin Film and Monolayer Growth, Department of Physics, University of Warwick, 14 November 2011$1,500

Funding body: University of Newcastle - Faculty of Engineering & Built Environment

Funding bodyUniversity of Newcastle - Faculty of Engineering & Built Environment
Project TeamDoctor Alister Page
SchemeTravel Grant
RoleLead
Funding Start2012
Funding Finish2012
GNoG1201069
Type Of FundingInternal
CategoryINTE
UONY
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Research Supervision

Current Supervision

CommencedResearch Title / Program / Supervisor Type
2015Development of Accelerated Molecular Simulations for Nanocarbon Self-Assembly
Chemical Sciences, Faculty of Science and Information Technology
Principal Supervisor
2015Bulk and Interfacial Structure in Solvate Ionic Liquids
Chemical Engineering, Faculty of Engineering and Built Environment
Co-Supervisor
2014Tuning the Properties of Liquid-Like Nanoscale Organic Hybrid Materials (NOHMs)
Chemical Sciences, Faculty of Science and Information Technology
Co-Supervisor
2013Formation of Toxic Compounds in the Thermal Decomposition of 1,3-Dichloropropene
Chemical Engineering, Faculty of Engineering and Built Environment
Co-Supervisor
2011Thermal Studies of Monochlorothiophenols
Chemical Engineering, Faculty of Engineering and Built Environment
Co-Supervisor
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Dr Alister Page

Position

Lecturer
School of Environmental and Life Sciences
Faculty of Science and Information Technology

Focus area

Chemistry

Contact Details

Emailalister.page@newcastle.edu.au
Phone40339357

Office

RoomC231
BuildingChemistry Building
LocationCallaghan
University Drive
Callaghan, NSW 2308
Australia
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