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Dr Alister Page

Work Phone 49854585
Email
Office C231, Chemistry Building

Highlighted Publications

Year Citation Link
2013 PAGE A J, CHOU C, BUU P, WITEK H, IRLE S, MOROKUMA K, 'A Quantum Chemical Analysis of Graphene Oxide Structure and IR Spectra.', Physical Chemistry Chemical Physics, 15 3725-3735 (2013) [C1]
2012 ADDICOAT M, PAGE A J, IRLE S, MOROKUMA K, 'Optimisation of a Genetic Algorithm for the Functionalisation of Fullerenes.', Journal of Chemical Theory and Computation, 8 1841-1851 (2012) [C1]
2012 KIM J, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 PAGE A J, ISOMOTO T, OHTA Y, KNAUP J, IRLE S, MOROKUMA K, 'Effects of Molecular Dynamics Thermostats on Non-Equilibrium Systems.', Journal of Chemical Theory and Computation, 8 4019-4028 (2012) [C1]
2011 PAGE A J, WANG Y, CHANDRAKUMAR K, 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 521-558 (2011) [B1]
2011 PAGE A J, CHANDRAKUMAR K, 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]
2011 WANG Y, PAGE A J, NISHIMOTO Y, QIAN H, 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]
2010 PAGE A J, MINAMI S, OHTA Y, IRLE S, MOROKUMA K, 'Comparison of Single-Walled Carbon Nanotube Growth from Fe and Ni Nanoparticles using QM/MD Simulations.', Carbon, 48 3014-3026 (2010) [C1]
2010 PAGE A J, 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]
2010 PAGE A J, 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]
2009 PAGE A J, Ab Initio Rovibrational Spectroscopy: Theory and Applications, VDM Publishing House Ltd, Saarbrücken, 248 (2009) [A1]
2009 OHTO Y, OKAMOTO Y, PAGE A J, 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]
2009 PAGE A J, 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]

Publications

For items published while at an institution other that the University of Newcastle, details are shown in italics.

Click on a category title below to expand the list of citations for that specific category.

Books (1 outputs)

Authored - Research (A1) (1 outputs)

Year Citation Link
2009 PAGE A J, Ab Initio Rovibrational Spectroscopy: Theory and Applications, VDM Publishing House Ltd, Saarbrücken, 248 (2009) [A1]

Chapters In A Book (1 outputs)

Chapter in A1 Book (B1) (1 outputs)

Year Citation Link
2011 PAGE A J, WANG Y, CHANDRAKUMAR K, 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 521-558 (2011) [B1]

Journal Articles (30 outputs)

Refereed Article in a Scholarly Journal (C1) (30 outputs)

Year Citation Link
2013 CHANDRAKUMAR K, PAGE A J, 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]
2013 PAGE A J, CHOU C, BUU P, WITEK H, IRLE S, MOROKUMA K, 'A Quantum Chemical Analysis of Graphene Oxide Structure and IR Spectra.', Physical Chemistry Chemical Physics, 15 3725-3735 (2013) [C1]
2012 ADDICOAT M, PAGE A J, IRLE S, MOROKUMA K, 'Optimisation of a Genetic Algorithm for the Functionalisation of Fullerenes.', Journal of Chemical Theory and Computation, 8 1841-1851 (2012) [C1]
2012 KIM J, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 LI H, PAGE A J, 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]
2012 PAGE A J, ISOMOTO T, OHTA Y, KNAUP J, IRLE S, MOROKUMA K, 'Effects of Molecular Dynamics Thermostats on Non-Equilibrium Systems.', Journal of Chemical Theory and Computation, 8 4019-4028 (2012) [C1]
2011 PAGE A J, CHANDRAKUMAR K, 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]
2011 PAGE A J, CHANDRAKUMAR K, 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]
2011 PAGE A J, CHANDRAKUMAR K, 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]
2011 WANG Y, PAGE A J, NISHIMOTO Y, QIAN H, 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]
2010 PAGE A J, 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]
2010 PAGE A J, MINAMI S, OHTA Y, IRLE S, MOROKUMA K, 'Comparison of Single-Walled Carbon Nanotube Growth from Fe and Ni Nanoparticles using QM/MD Simulations.', Carbon, 48 3014-3026 (2010) [C1]
2010 PAGE A J, 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]
2010 PAGE A J, 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]
2009 IRLE S, OHTA Y, OKAMOTO Y, PAGE A J, 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]
2009 OHTO Y, OKAMOTO Y, PAGE A J, 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]
2009 PAGE A J, 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]
2009 Page Alister James, Moghtaderi Behdad, 'Molecular dynamics simulation of the low-temperature partial oxidation of CH4', Journal of Physical Chemistry A, 113 1539-1547 (2009) [C1] Nova
2009 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab Initio rovibrational spectrum of the NaH2+ ion-quadrupole complex', Theoretical Chemistry Accounts, 122 87-100 (2009) [C1] Nova
2009 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab initio vibrational spectrum of ((2)Sigma(+))He-MgH2+', Chemical Physics Letters, 468 299-306 (2009) [C1] Nova
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab initio electronic and rovibrational structure of MgH2/2+', Chemical Physics, 351 37-45 (2008) [C1] Nova
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab initio study of ground state MH2, HMHe+ and MHe22+, M=Mg, Ca', Physical Chemistry Chemical Physics, 10 1285-1291 (2008) [C1] Nova
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Structural and energetic trends in Group-I and II hydrohelide cations', Chemical Physics Letters, 465 10-14 (2008) [C1] Nova
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Trends in low-lying electronic states of XH2 (X = Li, Na, K)', Journal of Molecular Structure: THEOCHEM, 853 53-57 (2008) [C1] Nova
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab Initio Rovibrational Spectra of BeH22+ BeHD2+ and BeD22+', Molecular Physics, 105 2527-2539 (2007) [C1] Nova
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces', Journal of Physical Chemistry A, 111 4478-4488 (2007) [C1] Nova
2007 Page Alister James, Wilson D J D, Von Nagy-Felsobuki Ellak Imre, 'Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe22+', Chemical Physics Letters, 442 194-200 (2007) [C1] Nova
2006 Page Alister James, Wilson D J D, Von Nagy-Felsobuki Ellak Imre, 'Ab initio properties and potential energy surface of the ground electronic state of BeHe2+', Chemical Physics Letters, 429 335-340 (2006) [C1] Nova
Show 27 more

Conference Publication (9 outputs)

Extract of Paper (E3) (9 outputs)

Year Citation Link
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Ab initio rovibrational spectra of ion-quadrupole complexes', WATOC 2008, Sydney, NSW (2008) [E3]
2008 Page Alister James, Von Nagy-Felsobuki Ellak Imre, 'Rovibrational spectrum of MgH2/2+ using CCSD(T) property surfaces', Twenty-Second Austin Symposium on Molecular Structure. Abstracts, Austin, Texas (2008) [E3]
2008 Page Alister James, Wilson David J D, Von Nagy-Felsobuki Ellak Imre, 'Molecular ion-quadrupole complexes: Group I and II ion dihydride cations', Twenty-Second Austin Symposium on Molecular Structure. Abstracts, Austin, Texas (2008) [E3]
2008 Page Alister James, Wilson David, Von Nagy-Felsobuki Ellak Imre, '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]
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, '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]
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, '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]
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, '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]
2007 Page Alister James, Von Nagy-Felsobuki Ellak Imre, '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]
2007 Page Alister James, Wilson D J D, Von Nagy-Felsobuki Ellak Imre, '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]
Show 6 more