All Stories

  1. Deep eutectic solvents—The vital link between ionic liquids and ionic solutions

    Article • The Journal of Chemical Physics, October 2021, American Institute of Physics

    Dr Alister J Page

  2. Reaction pathways in the solid state and the Hubbard U correction

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Dr Alister J Page

  3. Initial competing chemical pathways during floating catalyst chemical vapor deposition carbon nanotube growth

    Article • Journal of Applied Physics, January 2021, American Institute of Physics

    Dr Alister J Page

  4. The Hubbard-U correction and optical properties of d0 metal oxide photocatalysts

    Article • The Journal of Chemical Physics, December 2020, American Institute of Physics

    Dr Alister J Page

  5. Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Dr Alister J Page

  6. Combined STM, AFM, and DFT Study of the Highly Ordered Pyrolytic Graphite/1-Octyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Interface

    Article • The Journal of Physical Chemistry C, May 2014, American Chemical Society (ACS)

    Dr Alister J Page

  7. Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density

    Article • The Journal of Physical Chemistry C, May 2014, American Chemical Society (ACS)

    Dr Alister J Page

  8. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  9. 3-Dimensional atomic scale structure of the ionic liquid–graphite interface elucidated by AM-AFM and quantum chemical simulations

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Dr Alister J Page

  10. Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  11. Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates

    Article • The Journal of Physical Chemistry Letters, September 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  12. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids

    Article • Journal of Computational Chemistry, August 2013, Wiley

    Dr Alister J Page, Dr. Stephan Irle

  13. Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  14. Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

    Article • The Journal of Physical Chemistry Letters, July 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  15. Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  16. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  17. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  18. Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

    Article • Journal of the American Chemical Society, September 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  19. Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

    Article • Journal of the American Chemical Society, May 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  20. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  21. Cover Picture: Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template (ChemPhysChem 6/2012)

    Article • ChemPhysChem, April 2012, Wiley

    Dr Alister J Page

  22. Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template

    Article • ChemPhysChem, March 2012, Wiley

    Dr Alister J Page, Dr. Stephan Irle

  23. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  24. Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

    Article • January 2012, Springer Science + Business Media

    Dr Alister J Page

  25. Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  26. Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation

    Article • Journal of Computational and Theoretical Nanoscience, September 2011, American Scientific Publishers

    Dr Alister J Page, Dr. Stephan Irle

  27. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

    Article • Chemical Physics Letters, May 2011, Elsevier

    Dr Alister J Page, Dr. Stephan Irle

  28. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Alister J Page, Dr. Stephan Irle

  29. SWNT Nucleation from Carbon-Coated SiO2 Nanoparticles via a Vapor−Solid−Solid Mechanism

    Article • Journal of the American Chemical Society, December 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  30. QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles

    Article • Journal of the American Chemical Society, October 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  31. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods

    Article • Carbon, September 2010, Elsevier

    Dr Alister J Page, Dr. Stephan Irle

  32. Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods

    Article • Accounts of Chemical Research, July 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  33. Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation

    Article • The Journal of Physical Chemistry C, April 2010, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  34. Trends in MH2n+ ion–quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Alister J Page

  35. Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

    Article • ACS Nano, October 2009, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  36. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

    Article • Nano Research, October 2009, Tsinghua University Press

    Dr Alister J Page, Dr. Stephan Irle

  37. Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

    Article • The Journal of Physical Chemistry C, September 2009, American Chemical Society (ACS)

    Dr Alister J Page, Dr. Stephan Irle

  38. Molecular Dynamics Simulation of the Low-Temperature Partial Oxidation of CH4

    Article • The Journal of Physical Chemistry A, January 2009, American Chemical Society (ACS)

    Dr Alister J Page

  39. Ab initio vibrational spectrum of (2<...

    Article • Chemical Physics Letters, January 2009, Elsevier

    Dr Alister J Page

  40. Ab Initio rovibrational spectrum of the NaH2 + ion–quadrupole complex

    Article • Theoretical Chemistry Accounts, November 2008, Springer Science + Business Media

    Dr Alister J Page

  41. Structural and energetic trends in Group-I and II hydrohelide cations

    Article • Chemical Physics Letters, November 2008, Elsevier

    Dr Alister J Page

  42. Ab initio electronic and rovibrational structure of

    Article • Chemical Physics, July 2008, Elsevier

    Dr Alister J Page

  43. Trends in low-lying electronic states of XH2 (X=Li, Na, K)

    Article • Journal of Molecular Structure THEOCHEM, March 2008, Elsevier

    Dr Alister J Page

  44. Ab initio study of ground state MH2, HMHe+ and MHe22+, M = Mg, Ca

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr Alister J Page

  45. Ab initiorovibrational spectra of ,BeHD2+and

    Article • Molecular Physics, October 2007, Taylor & Francis

    Dr Alister J Page

  46. Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe

    Article • Chemical Physics Letters, July 2007, Elsevier

    Dr Alister J Page

  47. Rovibrational Spectra of LiH2+, LiHD+ and LiD2+ Determined from FCI Property Surfaces

    Article • The Journal of Physical Chemistry A, April 2007, American Chemical Society (ACS)

    Dr Alister J Page

  48. Ab initio properties and potential energy surface of the ground electronic state of

    Article • Chemical Physics Letters, September 2006, Elsevier

    Dr Alister J Page