Ackermann L, Gale JD and Catlow CRA, ‘Interaction of Methane with a [Li] Center on MgO(100): HF, Post-HF, and DFT Cluster Model Studies’ (1997) 101 The Journal of Physical Chemistry B 10028 <https://contentstore.cla.co.uk/secure/link?id=e5196124-050c-f011-90cc-c5989c4ef87d>
‘Additional Background Material on the Nobel Prize in Chemistry 1998’ <https://www.nobelprize.org/prizes/chemistry/1998/advanced-information/>
Arndt S and others, ‘A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane’ (2011) 53 Catalysis Reviews 424
Atkins PW, De Paula J and Friedman R, Quanta, Matter, and Change: A Molecular Approach to Physical Chemistry (Oxford University Press 2009)
Atkins PW, De Paula J and Keeler J, Atkins’ Physical Chemistry (Twelfth edition, Oxford University Press 2023)
Bladon P, Gorton JE and Hammond RB, Molecular Modelling: Computational Chemistry Demystified (RSC Publishing 2012)
Catlow CRA, ‘Computational Approaches to the Determination of Active Site Structures and Reaction Mechanisms in Heterogeneous Catalysts’ (2005) 363 Philosophical Transactions: Mathematical, Physical and Engineering Sciences 913 <https://www.jstor.org/stable/30039617>
Deglmann P, Schäfer A and Lennartz C, ‘Application of Quantum Calculations in the Chemical Industry-An Overview’ (2015) 115 International Journal of Quantum Chemistry 107
Frenkel D and Smit B, Understanding Molecular Simulation: From Algorithms to Applications, vol v. 1 (2nd ed, Academic Press 2002)
——, Understanding Molecular Simulation: From Algorithms to Applications (Third edition, Academic Press 2023) <https://www.sciencedirect.com/science/book/9780323902922>
Frenkel D, Smit B and Ratner MA, ‘Understanding Molecular Simulation: From Algorithms to Applications’ (1997) 50 Physics Today
Ganose AM and Scanlon DO, ‘Band Gap and Work Function Tailoring of SnO for Improved Transparent Conducting Ability in Photovoltaics’ (2016) 4 J. Mater. Chem. C 1467
Goodman JM, Chemical Applications of Molecular Modelling (Royal Society of Chemistry 1998)
Jensen F, Introduction to Computational Chemistry (2nd ed, John Wiley & Sons 2007)
‘John Pople Nobel Lecture - HF Methods’ <https://www.nobelprize.org/prizes/chemistry/1998/pople/lecture/>
Lau GV and others, ‘Water Droplet Excess Free Energy Determined by Cluster Mitosis Using Guided Molecular Dynamics’ (2015) 143 The Journal of Chemical Physics
Leach AR, Molecular Modelling: Principles and Applications (Second edition, Pearson/Prentice Hall 2001)
Price SL and Reutzel-Edens SM, ‘The Potential of Computed Crystal Energy Landscapes to Aid Solid-Form Development’ (2016) 21 Drug Discovery Today 912
Scanlon DO and others, ‘Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions’ (2007) 111 Journal of Physical Chemistry C 7971
Silbey RJ, ‘Part Two: Quantum Chemistry’, Physical chemistry (4th ed, Wiley 2005)
Stiakaki M-AD and others, ‘Theoretical Aspects of Methane Chemisorption on MgO Surfaces. Modelling of Impurity-Induced Trapping of a Hole, Surface Defects and Site Dependence of Methane Chemisorption on (MgO)9,12 Clusters’ (1996) 92 Journal of the Chemical Society, Faraday Transactions
TACC 2012 (2012 Pavia, Italy), Theory and Applications in Computational Chemistry (American Institute of Physics 2012) <https://pubs.aip.org/aip/acp/issue/1456/1>
Tribello GA, Slater B and Salzmann CG, ‘A Blind Structure Prediction of Ice XIV’ (2006) 128 Journal of the American Chemical Society 12594 <https://contentstore.cla.co.uk/secure/link?id=24d6c08f-040c-f011-90cc-c5989c4ef87d>
‘Walter Kohn Nobel Lecture - DFT’ <https://www.nobelprize.org/prizes/chemistry/1998/kohn/lecture/>