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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

Code Description Percentage
030701 Quantum Chemistry 40
030304 Physical Chemistry of Materials 20
030799 Theoretical and Computational Chemistry not elsewhere classified 40

Professional Experience

UON Appointment

Title Organisation / Department
Lecturer University of Newcastle
School of Environmental and Life Sciences
Australia

Academic appointment

Dates Title Organisation / Department
1/01/2014 -  Editorial Board - Nature Publishing Group Nature Publishing Group
Australia
1/01/2013 -  Lecturer in Physical Chemistry University of Newcastle
School of Environmental and Life Sciences
Australia
1/01/2013 -  Membership - Materials Research Society Materials Research Society
United States
1/01/2013 - 1/07/2015 Fellow UON

UoN Research Fellowship

University of Newcastle
School of Environmental and Life Sciences
Australia
1/01/2013 -  Editorial Board - Frontiers in Chemistry Journal Frontiers in Chemistry Journal
Australia
1/01/2013 -  Editorial Board - Frontiers in Materials Journal Frontiers in Materials Journal
Australia
1/08/2012 - 1/08/2013 Fellow UON

UoN Research  Grant

University of Newcastle
School of Environmental and Life Sciences
Australia
1/07/2012 - 1/01/2013 University Fellow University of Newcastle
School of Engineering
Australia
1/01/2007 -  Membership - American Chemical Society American Chemical Society
United States
1/01/2005 -  Membership - Royal Australian Chemical Institute Royal 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)

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

Chapter (2 outputs)

Year Citation Altmetrics Link
2012 Irle 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)
2011 Page 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 (53 outputs)

Year Citation Altmetrics Link
2015 Ahubelem N, Shah K, Moghtaderi B, Page AJ, 'Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.', J Phys Chem A, (2015)
DOI 10.1021/acs.jpca.5b06446
Co-authors Behdad Moghtaderi
2015 Ahubelem 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-dichl... [more]

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.

DOI 10.1016/j.combustflame.2015.02.008
Co-authors Kalpit Shah, Behdad Moghtaderi
2015 Mitchell 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.... [more]

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.

DOI 10.1016/j.cplett.2014.12.011
2015 McLean B, Li H, Stefanovic R, Wood RJ, Webber GB, Ueno K, et al., 'Nanostructure of [Li(G4)] TFSI and [Li(G4)] NO3 solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential', PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17 325-333 (2015)
DOI 10.1039/c4cp04522j
Citations Scopus - 3Web of Science - 2
Co-authors Hua Li, Rob Atkin, Grant Webber
2015 Liu 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 applic... [more]

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.

DOI 10.1021/nl504066f
Citations Scopus - 2
2015 Li 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, 17 16047-16052 (2015) [C1]
DOI 10.1039/C5CP01952D
Co-authors Hua Li, Rob Atkin
2015 Li 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-authors Rob Atkin, Hua Li
2015 Chung 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)
DOI 10.1021/cr5004419
Citations Scopus - 1Web of Science - 1
2015 Page AJ, Saha S, Li HB, Irle S, Morokuma K, 'Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition.', J Am Chem Soc, 137 9281-9288 (2015)
DOI 10.1021/jacs.5b02952
2015 Jiao, Li, Guan, Wang, Wu, Page AJ, Morokuma, 'Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study', Scientific Reports, 1 (2015)
2015 Page 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)
DOI 10.1088/0034-4885/78/3/036501
Citations Scopus - 4Web of Science - 2
2014 Page 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]
DOI 10.1039/c4nr01219d
Citations Scopus - 9Web of Science - 9
Co-authors Rob Atkin
2014 Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, et al., 'Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density', JOURNAL OF PHYSICAL CHEMISTRY C, 118 11078-11084 (2014)
DOI 10.1021/jp4123612
Citations Scopus - 3Web of Science - 3
2014 Addicoat 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 proti... [more]

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.

DOI 10.1021/ct500394t
Citations Scopus - 3Web of Science - 3
Co-authors Grant Webber, Rob Atkin
2014 Carstens 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 tunnelin... [more]

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.

DOI 10.1021/jp501260t
Citations Scopus - 11Web of Science - 11
Co-authors Rob Atkin, Hua Li
2014 Wang 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]
DOI 10.1039/c3nr04694j
Citations Scopus - 8Web of Science - 7
2014 Li 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 a... [more]

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.

DOI 10.1039/c4sc00491d
Citations Scopus - 4Web of Science - 4
2013 Li 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 dy... [more]

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.

DOI 10.1021/jz4015647
Citations Scopus - 3Web of Science - 3
2013 Addicoat 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]
DOI 10.1002/jcc.23420
Citations Scopus - 13Web of Science - 13
2013 Page 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]
DOI 10.1039/c3cp00094j
Citations Scopus - 12
2013 Page 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]
DOI 10.1021/jp404326d
Citations Scopus - 10Web of Science - 9
2013 Chandrakumar 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]
DOI 10.1021/jp3098999
Citations Scopus - 3
2013 Li 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]
DOI 10.1021/jz400925f
Citations Scopus - 3Web of Science - 2
2012 Kim 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]
DOI 10.1021/ja301299t
Citations Scopus - 15
2012 Li 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]
DOI 10.1021/ja305769v
Citations Scopus - 12
2012 Li 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]
DOI 10.1039/C2CC32995F
Citations Scopus - 14
2012 Li 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]
DOI 10.1002/cphc.201200055
Citations Scopus - 15
2012 Addicoat 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]
DOI 10.1021/ct300190u
Citations Scopus - 6
2012 Page 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]
DOI 10.1021/ct3004639
Citations Scopus - 3
2011 Page 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]
DOI 10.1021/ja109018h
Citations Scopus - 26Web of Science - 22
2011 Wang 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]
DOI 10.1021/ja2064654
Citations Scopus - 32
2011 Page 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]
DOI 10.1016/j.cplett.2011.01.075
Citations Scopus - 4
2011 Okamoto 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)
DOI 10.1166/jctn.2011.1879
2011 Page 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]
DOI 10.1039/c1cp21236b
Citations Scopus - 3
2010 Page 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]
DOI 10.1021/jp100790e
Citations Scopus - 26Web of Science - 24
2010 Page 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]
DOI 10.1021/ar100064g
Citations Scopus - 60Web of Science - 57
2010 Page 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]
DOI 10.1021/ja106264q
Citations Scopus - 51Web of Science - 50
2010 Page 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]
DOI 10.1016/j.carbon.2010.04.001
Citations Scopus - 23Web of Science - 22
2010 Page 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]
DOI 10.1039/c0cp00498g
Citations Scopus - 3Web of Science - 3
Co-authors Ellak
2009 Page 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]
DOI 10.1021/jp9053549
Citations Scopus - 37Web of Science - 37
2009 Ohto 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]
DOI 10.1021/nn900784f
Citations Scopus - 49Web of Science - 50
2009 Irle 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]
DOI 10.1007/s12274-009-9078-8
Citations Scopus - 31Web of Science - 33
2009 Page AJ, Von Nagy-Felsobuki EI, 'Ab initio vibrational spectrum of ((2)Sigma(+))He-MgH2+', Chemical Physics Letters, 468 299-306 (2009) [C1]
DOI 10.1016/j.cplett.2008.12.024
Citations Scopus - 1Web of Science - 1
Co-authors Ellak
2009 Page AJ, Moghtaderi B, 'Molecular dynamics simulation of the low-temperature partial oxidation of CH4', Journal of Physical Chemistry A, 113 1539-1547 (2009) [C1]
DOI 10.1021/jp809576k
Citations Scopus - 10Web of Science - 7
Co-authors Behdad Moghtaderi
2009 Page AJ, Von Nagy-Felsobuki EI, 'Ab Initio rovibrational spectrum of the NaH2+ ion-quadrupole complex', Theoretical Chemistry Accounts, 122 87-100 (2009) [C1]
DOI 10.1007/s00214-008-0487-7
Citations Scopus - 6Web of Science - 6
Co-authors Ellak
2008 Page 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]
DOI 10.1039/b710310g
Citations Scopus - 5Web of Science - 5
Co-authors Ellak
2008 Page AJ, Von Nagy-Felsobuki EI, 'Structural and energetic trends in Group-I and II hydrohelide cations', Chemical Physics Letters, 465 10-14 (2008) [C1]
DOI 10.1016/j.cplett.2008.08.106
Citations Scopus - 2Web of Science - 2
Co-authors Ellak
2008 Page 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]
DOI 10.1016/j.theochem.2007.12.002
Citations Scopus - 2Web of Science - 2
Co-authors Ellak
2008 Page AJ, Von Nagy-Felsobuki EI, 'Ab initio electronic and rovibrational structure of MgH2/2+', Chemical Physics, 351 37-45 (2008) [C1]
DOI 10.1016/j.chemphys.2008.03.023
Citations Scopus - 4Web of Science - 4
Co-authors Ellak
2007 Page 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]
DOI 10.1021/jp066369d
Citations Scopus - 15Web of Science - 15
Co-authors Ellak
2007 Page 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]
DOI 10.1016/j.cplett.2007.05.075
Citations Scopus - 5Web of Science - 5
Co-authors Ellak
2007 Page AJ, Von Nagy-Felsobuki EI, 'Ab Initio Rovibrational Spectra of BeH22+ BeHD2+ and BeD22+', Molecular Physics, 105 2527-2539 (2007) [C1]
DOI 10.1080/00268970701551872
Citations Scopus - 4Web of Science - 4
Co-authors Ellak
2006 Page 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]
DOI 10.1016/j.cplett.2006.08.017
Citations Scopus - 7Web of Science - 5
Co-authors Ellak
Show 50 more journal articles

Conference (9 outputs)

Year Citation Altmetrics Link
2008 Page 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-authors Ellak
2008 Page 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-authors Ellak
2008 Page AJ, Von Nagy-Felsobuki EI, 'Ab initio rovibrational spectra of ion-quadrupole complexes', WATOC 2008, Sydney, NSW (2008) [E3]
Co-authors Ellak
2008 Page 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-authors Ellak
2007 Page 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-authors Ellak
2007 Page 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-authors Ellak
2007 Page 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-authors Ellak
2007 Page 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-authors Ellak
2007 Page 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-authors Ellak
Show 6 more conferences
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Grants and Funding

Summary

Number of grants 10
Total funding $448,050

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


20151 grants / $3,000

Guadalupe Workshop VII: Workshop on Nucleation and Growth Mechanisms of Single Wall Carbon Nanotubes$3,000

Funding body: The Cass Foundation

Funding body The Cass Foundation
Project Team Doctor Alister Page
Scheme Travel Award
Role Lead
Funding Start 2015
Funding Finish 2015
GNo G1401076
Type Of Funding Grant - Aust Non Government
Category 3AFG
UON Y

20143 grants / $340,140

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

Funding body: ARC (Australian Research Council)

Funding body ARC (Australian Research Council)
Project Team Doctor Alister Page, Professor Stephan Irle, Professor Keiji Morokuma
Scheme Discovery Projects
Role Lead
Funding Start 2014
Funding Finish 2014
GNo G1300268
Type Of Funding Aust Competitive - Commonwealth
Category 1CS
UON Y

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

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

Funding body University of Newcastle - Faculty of Science & IT
Project Team Doctor Alister Page
Scheme Strategic Initiative Research Fund (SIRF)
Role Lead
Funding Start 2014
Funding Finish 2014
GNo G1401042
Type Of Funding Internal
Category INTE
UON Y

Faculty PVC Conference Assistance Grant 2014$2,000

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

Funding body University of Newcastle - Faculty of Science & IT
Project Team Doctor Alister Page
Scheme PVC Conference Assistance Grant
Role Lead
Funding Start 2014
Funding Finish 2014
GNo G1401231
Type Of Funding Internal
Category INTE
UON Y

20131 grants / $1,813

Faculty ECA Networking/Conference Grant 2013$1,813

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

Funding body University of Newcastle - Faculty of Science & IT
Project Team Doctor Alister Page
Scheme Early Career Academic (ECA) Networking/Conference Grant
Role Lead
Funding Start 2013
Funding Finish 2013
GNo G1401111
Type Of Funding Internal
Category INTE
UON Y

20125 grants / $103,097

2011 Research Fellowship - PRCEnergy$66,418

Funding body: University of Newcastle

Funding body University of Newcastle
Project Team Doctor Alister Page
Scheme Research Fellowship
Role Lead
Funding Start 2012
Funding Finish 2012
GNo G1200792
Type Of Funding Internal
Category INTE
UON Y

Research Fellowship Project$20,250

Funding body: University of Newcastle

Funding body University of Newcastle
Project Team Doctor Alister Page
Scheme Fellowship Grant
Role Lead
Funding Start 2012
Funding Finish 2012
GNo G1200902
Type Of Funding Internal
Category INTE
UON Y

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

Funding body: University of Newcastle

Funding body University of Newcastle
Project Team Doctor Alister Page
Scheme Early Career Researcher Grant
Role Lead
Funding Start 2012
Funding Finish 2012
GNo G1200994
Type Of Funding Internal
Category INTE
UON Y

Faculty ECR Visiting Fellowship 2013$4,929

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

Funding body University of Newcastle - Faculty of Science & IT
Project Team Doctor Alister Page
Scheme ECR Visiting Fellowship
Role Lead
Funding Start 2012
Funding Finish 2012
GNo G1401119
Type Of Funding Internal
Category INTE
UON Y

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 body University of Newcastle - Faculty of Engineering & Built Environment
Project Team Doctor Alister Page
Scheme Travel Grant
Role Lead
Funding Start 2012
Funding Finish 2012
GNo G1201069
Type Of Funding Internal
Category INTE
UON Y
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Research Supervision

Number of supervisions

Completed0
Current9

Total current UON EFTSL

PhD5

Current Supervision

Commenced Level of Study Research Title / Program / Supervisor Type
2015 PhD Applications of Flow Chemistry to the Synthesis of Novel Classes of Iminosugars
Chemical Sciences, Faculty of Science and Information Technology, The University of Newcastle
Principal Supervisor
2015 PhD Development of Accelerated Molecular Simulations for Nanocarbon Self-Assembly
Chemical Sciences, Faculty of Science and Information Technology, The University of Newcastle
Principal Supervisor
2015 PhD Applications of Flow Chemistry to the Synthesis of Novel Classes of Iminosugars
Chemical Sciences, Faculty of Science and Information Technology, The University of Newcastle
Principal Supervisor
2015 PhD Applications of Flow Chemistry to the Synthesis of Novel Classes of Iminosugars
Chemical Sciences, Faculty of Science and Information Technology, The University of Newcastle
Principal Supervisor
2015 PhD Bulk and Interfacial Structure in Solvate Ionic Liquids
Chemical Engineering, Faculty of Engineering and Built Environment, The University of Newcastle
Co-Supervisor
2015 PhD Mechanisms of Surface Catalysis and Nanoscale Self-Assembly
Chemical Sciences, The University of Newcastle
Principal Supervisor
2014 PhD Tuning the Properties of Liquid-Like Nanoscale Organic Hybrid Materials (NOHMs)
Chemical Sciences, Faculty of Science and Information Technology, The University of Newcastle
Co-Supervisor
2013 PhD Formation of Toxic Compounds in the Thermal Decomposition of 1,3-Dichloropropene
Chemical Engineering, Faculty of Engineering and Built Environment, The University of Newcastle
Co-Supervisor
2011 PhD Thermal Studies of Monochlorothiophenols
Chemical Engineering, Faculty of Engineering and Built Environment, The University of Newcastle
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

Email alister.page@newcastle.edu.au
Phone 40339357

Office

Room C231
Building Chemistry Building
Location Callaghan
University Drive
Callaghan, NSW 2308
Australia
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