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List of works by Alister J Page

-Vanillin Derived Schiff Bases and Their Organotin(IV) Compounds: Synthesis, Structural Characterisation, In-Silico Studies and Cytotoxicity

scientific article published on 15 February 2019

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

scientific article published on 01 July 2014

A global reaction route mapping-based kinetic Monte Carlo algorithm.

scientific article published in July 2016

Ab initio study of ground state MH2, HMHe+ and MHe2(2+), M = Mg, Ca

scientific article published on 21 December 2007

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

scientific article published on 24 April 2018

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

scientific article

Boron Nitride Nanotube Nucleation via Network Fusion during Catalytic Chemical Vapor Deposition

scientific article published on 19 August 2019

Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory

scientific article published on 29 August 2017

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

scientific article published on 01 January 2019

Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface

scientific article published on 01 June 2015

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

scientific article

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Density functional tight binding-based free energy simulations in the DFTB+ program

scientific article published on 20 September 2018

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

scientific article published on 22 May 2012

Effect of ammonia on chemical vapour deposition and carbon nanotube nucleation mechanisms

scientific article published on 16 January 2017

Effect of halides on the solvation of poly(ethylene oxide) in the ionic liquid propylammonium nitrate

scientific article published on 18 September 2018

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

scientific article published on 17 October 2012

Electronic structure and high-temperature thermochemistry of BaZrO3-δ perovskite from first-principles calculations

scientific article published on 30 May 2019

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation

scientific article published on 14 May 2016

Improved Representations of Heterogeneous Carbon Reforming Catalysis Using Machine Learning

scientific article published on 06 November 2019

Inducing regioselective chemical reactivity in graphene with alkali metal intercalation

scientific article published on 01 August 2018

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

scientific article

Lewis Strength Determines Specific-Ion Effects in Aqueous and Nonaqueous Solvents

scientific article published on 17 July 2019

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

scientific article published on 23 January 2009

NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor.

scientific article published on 22 March 2018

Nanostructure of [Li(G4)] TFSI and [Li(G4)] NO3 solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential.

scientific article published in January 2015

Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor

scientific article published on 13 January 2017

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

scientific article published on 24 April 2012

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

scientific article published on 21 December 2018

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

scientific article published in November 2010

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

scientific article published on 01 November 2009

Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.

scientific article published on 7 August 2015

Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition

scientific article published on 22 July 2015

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

scientific article published in March 2013

Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces

scientific article published on 25 April 2007

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism

scientific article published on 10 December 2010

Scalable growth of single-walled carbon nanotubes with a highly uniform structure

scientific article published on 04 June 2020

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

scientific article published on 14 September 2012

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

scientific article

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

scientific article published on 26 August 2013

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

scientific article published on 05 July 2012

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

article

The Hubbard-U correction and optical properties of d<sup>0</sup> metal oxide photocatalysts

scientific article published on 01 December 2020

The ONIOM Method and Its Applications.

scientific article published on 08 April 2015

Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template

scientific article published on 05 March 2012

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

article

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

scientific article published on 20 November 2020

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

scientific article published on 24 September 2010

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