Ackermann, L., J. D. Gale, and C. R. A. Catlow. 1997. ‘Interaction of Methane with a [Li] Center on MgO(100): HF, Post-HF, and DFT Cluster Model Studies’. The Journal of Physical Chemistry B 101 (48): 10028–34. https://doi.org/10.1021/jp972198o.
Additional Background Material on the Nobel Prize in Chemistry 1998. 1998. Nobel Prize. https://www.nobelprize.org/prizes/chemistry/1998/advanced-information/.
Arndt, Sebastian, Guillaume Laugel, Sergey Levchenko, et al. 2011. ‘A Critical Assessment of Li/MgO-Based Catalysts for the Oxidative Coupling of Methane’. Catalysis Reviews 53 (4): 424–514. https://doi.org/10.1080/01614940.2011.613330.
Atkins, P. W., Julio De Paula, and Ronald Friedman. 2009. Quanta, Matter, and Change: A Molecular Approach to Physical Chemistry. Oxford University Press.
Atkins, P. W., Julio De Paula, and James Keeler. 2023. Atkins’ Physical Chemistry. Twelfth edition. Oxford University Press.
Bladon, Peter, John E. Gorton, and Robert B. Hammond. 2012. Molecular Modelling: Computational Chemistry Demystified. RSC Publishing.
Catlow, C. R. A. 2005. ‘Computational Approaches to the Determination of Active Site Structures and Reaction Mechanisms in Heterogeneous Catalysts’. Philosophical Transactions: Mathematical, Physical and Engineering Sciences 363 (1829): 913–36. https://www.jstor.org/stable/30039617.
Deglmann, Peter, Ansgar Schäfer, and Christian Lennartz. 2015. ‘Application of Quantum Calculations in the Chemical Industry-An Overview’. International Journal of Quantum Chemistry 115 (3): 107–36. https://doi.org/10.1002/qua.24811.
Frenkel, Daan, and Berend Smit. 2002. Understanding Molecular Simulation: From Algorithms to Applications. 2nd ed. V. 1. Academic Press. https://doi.org/10.1016/B978-0-12-267351-1.X5000-7.
Frenkel, Daan, and Berend Smit. 2023. Understanding Molecular Simulation: From Algorithms to Applications. Third edition. Academic Press. https://doi.org/10.1016/C2009-0-63921-0.
Frenkel, Daan, Berend Smit, and Mark A. Ratner. 1997. ‘Understanding Molecular Simulation: From Algorithms to Applications’. Physics Today 50 (7). https://doi.org/10.1063/1.881812.
Ganose, Alex M., and David O. Scanlon. 2016. ‘Band Gap and Work Function Tailoring of SnO for Improved Transparent Conducting Ability in Photovoltaics’. J. Mater. Chem. C 4 (7): 1467–75. https://doi.org/10.1039/C5TC04089B.
Goodman, Jonathan M. 1998. Chemical Applications of Molecular Modelling. Royal Society of Chemistry.
Jensen, Frank. 2007. Introduction to Computational Chemistry. 2nd ed. John Wiley & Sons.
John Pople Nobel Lecture - HF Methods. 1998. Nobel Prize. https://www.nobelprize.org/prizes/chemistry/1998/pople/lecture/.
Lau, Gabriel V., Patricia A. Hunt, Erich A. Müller, George Jackson, and Ian J. Ford. 2015. ‘Water Droplet Excess Free Energy Determined by Cluster Mitosis Using Guided Molecular Dynamics’. The Journal of Chemical Physics 143 (24). https://doi.org/10.1063/1.4935198.
Leach, Andrew R. 2001. Molecular Modelling: Principles and Applications. Second edition. Pearson/Prentice Hall.
Price, Sarah L., and Susan M. Reutzel-Edens. 2016. ‘The Potential of Computed Crystal Energy Landscapes to Aid Solid-Form Development’. Drug Discovery Today 21 (6): 912–23. https://doi.org/10.1016/j.drudis.2016.01.014.
Scanlon, D.O., A. Walsh, B.J. Morgan, M. Nolan, J. Fearon, and G.W. Watson. 2007. ‘Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions’. Journal of Physical Chemistry C 111 (22): 7971–79. https://doi.org/10.1021/jp070200y.
Silbey, Robert J. 2005. ‘Part Two: Quantum Chemistry’. In Physical Chemistry, 4th ed. Wiley.
Stiakaki, Maria-Aglaia D., Athanasios C. Tsipis, Constantions A. Tsipis, and Constantinos E. Xanthopoulos. 1996. ‘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’. Journal of the Chemical Society, Faraday Transactions 92 (15). https://doi.org/10.1039/ft9969202765.
TACC 2012 (2012 Pavia, Italy). 2012. Theory and Applications in Computational Chemistry. American Institute of Physics. https://pubs.aip.org/aip/acp/issue/1456/1.
Tribello, Gareth A., Ben Slater, and Christoph G. Salzmann. 2006. ‘A Blind Structure Prediction of Ice XIV’. Journal of the American Chemical Society 128 (39): 12594–95. https://doi.org/10.1021/ja0630902.
Walter Kohn Nobel Lecture - DFT. 1999. The Nobel Foundation. https://www.nobelprize.org/prizes/chemistry/1998/kohn/lecture/.